vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from svn 13539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2022.01.18 22:56:27 running on 28 total cores distrk: each k-point on 28 cores, 1 groups distr: one band on NCORE= 1 cores, 28 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE F 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 4 - approx SQRT(number of cores). | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing!!!! | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: Si48N64 F atom CPU *28 (VASP) positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.054 0.429 0.819- 89 2.09 67 2.21 2 0.571 0.625 0.819- 90 2.09 65 2.21 3 0.375 0.946 0.819- 91 2.09 66 2.21 4 0.013 0.418 0.655- 92 1.96 102 2.01 70 2.05 5 0.582 0.595 0.655- 93 1.96 103 2.01 68 2.05 6 0.405 0.987 0.655- 94 1.96 101 2.01 69 2.05 7 0.012 0.417 0.499- 95 1.96 105 2.00 73 2.06 8 0.583 0.595 0.499- 96 1.96 106 2.00 71 2.06 9 0.405 0.988 0.499- 97 1.96 104 2.00 72 2.06 10 0.006 0.411 0.343- 98 1.97 108 2.01 76 2.05 11 0.589 0.595 0.343- 99 1.97 109 2.01 74 2.05 12 0.405 0.994 0.343- 100 1.97 107 2.01 75 2.05 13 0.422 0.026 0.733- 101 1.98 91 2.03 78 2.07 14 0.974 0.396 0.733- 102 1.98 89 2.03 79 2.07 15 0.604 0.578 0.733- 103 1.98 90 2.03 77 2.07 16 0.417 0.012 0.577- 104 1.96 94 2.01 81 2.06 17 0.988 0.405 0.577- 105 1.96 92 2.01 82 2.06 18 0.595 0.583 0.577- 106 1.96 93 2.01 80 2.06 19 0.416 0.011 0.421- 107 1.96 97 2.01 84 2.05 20 0.989 0.405 0.421- 108 1.96 95 2.01 85 2.05 21 0.595 0.584 0.421- 109 1.96 96 2.01 83 2.05 22 0.381 0.985 0.262- 100 2.05 110 2.07 87 2.16 23 0.015 0.395 0.262- 98 2.05 111 2.07 88 2.16 24 0.605 0.619 0.262- 99 2.05 112 2.07 86 2.16 25 1.000 0.000 0.685- 57 1.66 62 1.67 26 1.000 0.000 0.515- 58 1.69 63 1.75 71 2.02 73 2.02 72 2.02 27 0.000 0.000 0.346- 59 1.64 64 1.65 76 1.95 74 1.95 75 1.95 28 0.000 0.000 0.174- 29 0.000 0.000 0.769- 57 1.69 61 1.74 30 1.000 0.000 0.601- 62 1.66 58 1.71 82 2.17 81 2.17 80 2.17 31 1.000 0.000 0.429- 59 1.67 63 1.67 85 1.97 84 1.97 83 1.97 32 0.000 0.000 0.262- 64 1.66 60 1.72 87 2.04 86 2.04 88 2.04 33 0.643 0.976 0.779- 79 2.01 65 2.11 91 2.20 89 2.23 34 0.024 0.667 0.779- 77 2.01 66 2.11 89 2.20 90 2.23 35 0.333 0.357 0.779- 78 2.01 67 2.11 90 2.20 91 2.23 36 0.590 0.969 0.612- 68 1.98 82 2.02 92 2.10 94 2.18 37 0.031 0.621 0.612- 69 1.98 80 2.02 93 2.10 92 2.18 38 0.379 0.410 0.612- 70 1.98 81 2.02 94 2.10 93 2.18 39 0.591 0.971 0.455- 71 1.98 85 2.03 95 2.09 97 2.19 40 0.029 0.620 0.455- 72 1.98 83 2.03 96 2.09 95 2.19 41 0.380 0.409 0.455- 73 1.98 84 2.03 97 2.09 96 2.19 42 0.613 0.983 0.296- 74 1.96 88 2.02 98 2.09 100 2.13 43 0.017 0.629 0.296- 75 1.96 86 2.02 99 2.09 98 2.13 44 0.371 0.387 0.296- 76 1.96 87 2.02 100 2.09 99 2.13 45 0.969 0.596 0.691- 77 1.99 69 2.00 101 2.13 102 2.18 46 0.404 0.372 0.691- 78 1.99 70 2.00 102 2.13 103 2.18 47 0.628 0.031 0.691- 79 1.99 68 2.00 103 2.13 101 2.18 48 0.970 0.590 0.533- 80 1.99 72 2.05 104 2.09 105 2.19 49 0.410 0.379 0.533- 81 1.99 73 2.05 105 2.09 106 2.19 50 0.621 0.030 0.533- 82 1.99 71 2.05 106 2.09 104 2.19 51 0.973 0.593 0.376- 83 1.96 75 2.02 107 2.09 108 2.17 52 0.407 0.380 0.376- 84 1.96 76 2.02 108 2.09 109 2.17 53 0.620 0.027 0.376- 85 1.96 74 2.02 109 2.09 107 2.17 54 0.021 0.703 0.204- 86 2.06 110 2.17 111 2.17 55 0.297 0.318 0.204- 87 2.06 111 2.17 112 2.17 56 0.682 0.979 0.204- 88 2.06 112 2.17 110 2.17 57 0.000 1.000 0.726- 25 1.66 29 1.69 77 1.97 78 1.97 79 1.97 58 0.000 1.000 0.558- 26 1.69 30 1.71 80 1.99 81 1.99 82 1.99 59 0.000 1.000 0.387- 27 1.64 31 1.67 84 2.23 83 2.23 85 2.23 60 1.000 1.000 0.219- 32 1.72 61 0.000 0.000 0.813- 29 1.74 67 2.08 66 2.08 65 2.08 62 0.000 1.000 0.643- 30 1.66 25 1.67 69 1.95 70 1.95 68 1.95 63 0.000 1.000 0.471- 31 1.67 26 1.75 72 2.07 73 2.07 71 2.07 64 1.000 1.000 0.304- 27 1.65 32 1.66 65 0.717 0.963 0.830- 61 2.08 33 2.11 2 2.21 66 0.037 0.754 0.830- 61 2.08 34 2.11 3 2.21 67 0.246 0.283 0.830- 61 2.08 35 2.11 1 2.21 68 0.709 0.914 0.652- 62 1.95 36 1.98 47 2.00 5 2.05 103 2.30 69 0.086 0.795 0.652- 62 1.95 37 1.98 45 2.00 6 2.05 101 2.30 70 0.205 0.291 0.652- 62 1.95 38 1.98 46 2.00 4 2.05 102 2.30 71 0.718 0.915 0.495- 39 1.98 26 2.02 50 2.05 8 2.06 63 2.07 106 2.33 72 0.085 0.803 0.495- 40 1.98 26 2.02 48 2.05 9 2.06 63 2.07 104 2.33 73 0.197 0.282 0.495- 41 1.98 26 2.02 49 2.05 7 2.06 63 2.07 105 2.33 74 0.707 0.910 0.338- 27 1.95 42 1.96 53 2.02 11 2.05 109 2.34 75 0.090 0.797 0.338- 27 1.95 43 1.96 51 2.02 12 2.05 107 2.34 76 0.203 0.293 0.338- 27 1.95 44 1.96 52 2.02 10 2.05 108 2.34 77 0.926 0.708 0.734- 57 1.97 45 1.99 34 2.01 15 2.07 90 2.46 78 0.292 0.218 0.734- 57 1.97 46 1.99 35 2.01 13 2.07 91 2.46 79 0.782 0.074 0.734- 57 1.97 47 1.99 33 2.01 14 2.07 89 2.46 80 0.914 0.713 0.574- 58 1.99 48 1.99 37 2.02 18 2.06 30 2.17 93 2.29 81 0.287 0.201 0.574- 58 1.99 49 1.99 38 2.02 16 2.06 30 2.17 94 2.29 82 0.799 0.086 0.574- 58 1.99 50 1.99 36 2.02 17 2.06 30 2.17 92 2.29 83 0.912 0.710 0.416- 51 1.96 31 1.97 40 2.03 21 2.05 59 2.23 96 2.32 84 0.290 0.202 0.416- 52 1.96 31 1.97 41 2.03 19 2.05 59 2.23 97 2.32 85 0.798 0.088 0.416- 53 1.96 31 1.97 39 2.03 20 2.05 59 2.23 95 2.32 86 0.924 0.699 0.253- 43 2.02 32 2.04 54 2.06 24 2.16 99 2.54 87 0.301 0.225 0.253- 44 2.02 32 2.04 55 2.06 22 2.16 100 2.54 88 0.775 0.076 0.253- 42 2.02 32 2.04 56 2.06 23 2.16 98 2.54 89 0.839 0.323 0.780- 14 2.03 1 2.09 34 2.20 33 2.23 90 2.27 91 2.27 79 2.46 90 0.677 0.516 0.780- 15 2.03 2 2.09 35 2.20 34 2.23 91 2.27 89 2.27 77 2.46 91 0.484 0.161 0.780- 13 2.03 3 2.09 33 2.20 35 2.23 90 2.27 89 2.27 78 2.46 92 0.810 0.288 0.618- 4 1.96 17 2.01 36 2.10 37 2.18 94 2.19 93 2.19 82 2.29 93 0.712 0.523 0.618- 5 1.96 18 2.01 37 2.10 38 2.18 94 2.19 92 2.19 80 2.29 94 0.477 0.190 0.618- 6 1.96 16 2.01 38 2.10 36 2.18 93 2.19 92 2.19 81 2.29 95 0.810 0.287 0.463- 7 1.96 20 2.01 39 2.09 40 2.19 97 2.19 96 2.19 85 2.32 96 0.713 0.523 0.463- 8 1.96 21 2.01 40 2.09 41 2.19 95 2.19 97 2.19 83 2.32 97 0.477 0.190 0.463- 9 1.96 19 2.01 41 2.09 39 2.19 95 2.19 96 2.19 84 2.32 98 0.822 0.302 0.304- 10 1.97 23 2.05 42 2.09 43 2.13 100 2.22 99 2.22 88 2.54 99 0.698 0.520 0.304- 11 1.97 24 2.05 43 2.09 44 2.13 100 2.22 98 2.22 86 2.54 100 0.480 0.178 0.304- 12 1.97 22 2.05 44 2.09 42 2.13 98 2.22 99 2.22 87 2.54 101 0.293 0.815 0.697- 13 1.98 6 2.01 45 2.13 47 2.18 103 2.20 102 2.20 69 2.30 102 0.185 0.478 0.697- 14 1.98 4 2.01 46 2.13 45 2.18 101 2.20 103 2.20 70 2.30 103 0.522 0.707 0.697- 15 1.98 5 2.01 47 2.13 46 2.18 101 2.20 102 2.20 68 2.30 104 0.287 0.810 0.540- 16 1.96 9 2.00 48 2.09 50 2.19 106 2.19 105 2.19 72 2.33 105 0.190 0.477 0.540- 17 1.96 7 2.00 49 2.09 48 2.19 104 2.19 106 2.19 73 2.33 106 0.523 0.713 0.540- 18 1.96 8 2.00 50 2.09 49 2.19 104 2.19 105 2.19 71 2.33 107 0.289 0.811 0.384- 19 1.96 12 2.01 51 2.09 53 2.17 108 2.19 109 2.19 75 2.34 108 0.189 0.477 0.384- 20 1.96 10 2.01 52 2.09 51 2.17 109 2.19 107 2.19 76 2.34 109 0.523 0.711 0.384- 21 1.96 11 2.01 53 2.09 52 2.17 108 2.19 107 2.19 74 2.34 110 0.354 0.867 0.214- 22 2.07 54 2.17 56 2.17 112 2.45 111 2.45 111 0.133 0.487 0.214- 23 2.07 55 2.17 54 2.17 110 2.45 112 2.45 112 0.513 0.646 0.214- 24 2.07 56 2.17 55 2.17 110 2.45 111 2.45 113 0.211 0.279 0.958- LATTYP: Found a hexagonal cell. ALAT = 7.3832899970 C/A-ratio = 5.3779168929 Lattice vectors: A1 = ( 7.3832900000, 0.0000000000, 0.0000000000) A2 = ( -3.6916450000, 6.3941167000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 39.7067200000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a hexagonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a hexagonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 24 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1874.5391 direct lattice vectors reciprocal lattice vectors 7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000 -3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000 0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654 length of vectors 7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654 position of ions in fractional coordinates (direct lattice) 0.053720780 0.429020640 0.819207410 0.570979360 0.624700130 0.819207410 0.375299870 0.946279220 0.819207410 0.013095200 0.418099450 0.654903010 0.581900530 0.594995780 0.654903020 0.405004260 0.986904770 0.654903020 0.011848740 0.417057780 0.499229390 0.582942550 0.594790900 0.499229380 0.405209050 0.988151070 0.499229380 0.005774850 0.410734290 0.343415670 0.589267350 0.595043130 0.343415820 0.404959360 0.994224760 0.343415860 0.421696170 0.025575560 0.733228110 0.974424440 0.396120600 0.733228110 0.603879390 0.578303830 0.733228110 0.417285360 0.011794200 0.576993540 0.988205660 0.405490940 0.576993540 0.594508570 0.582714630 0.576993540 0.416288980 0.011101290 0.421445280 0.988899920 0.405186810 0.421445520 0.594814550 0.583713460 0.421445230 0.380824550 0.985432140 0.262484530 0.014567950 0.395392410 0.262484550 0.604607780 0.619175400 0.262484590 0.999999910 0.000000210 0.684702210 0.999984980 0.000009040 0.515326180 0.000001570 0.000000130 0.345912770 0.000020130 0.000007130 0.173537620 0.000000000 0.000000000 0.769137350 0.999996880 0.000002960 0.600897150 0.999980450 0.000009620 0.429077340 0.000005070 0.000001760 0.262484610 0.642742790 0.975802670 0.779354510 0.024197330 0.666940130 0.779354510 0.333059870 0.357257210 0.779354510 0.589755760 0.968956410 0.611670110 0.031044150 0.620798950 0.611670280 0.379200980 0.410245070 0.611670270 0.590559770 0.970564160 0.455111000 0.029436380 0.619996700 0.455111490 0.380004320 0.409440150 0.455111110 0.612848610 0.983411790 0.296355050 0.016585620 0.629434480 0.296354750 0.370563980 0.387150010 0.296354720 0.968587530 0.596100390 0.691151420 0.403899570 0.372487130 0.691151410 0.627512870 0.031412450 0.691151410 0.969959720 0.590486520 0.533267900 0.409512980 0.379472850 0.533267820 0.620527640 0.030040040 0.533267840 0.972710290 0.592568730 0.376496310 0.407428080 0.380143060 0.376496580 0.619850410 0.027285000 0.376496430 0.021102600 0.703263110 0.203923780 0.296737020 0.317839820 0.203923680 0.682160920 0.978897750 0.203923880 0.000000010 0.999999970 0.726461760 0.000006060 0.999995480 0.557823430 0.000013080 0.999995130 0.387137880 0.999990030 0.999996680 0.219285320 0.000000000 0.000000000 0.812933450 0.000000570 0.999999300 0.642710910 0.000030250 0.999984040 0.471191350 0.999988500 0.999997000 0.304299860 0.717021170 0.962740700 0.830230780 0.037259300 0.754280470 0.830230780 0.245719530 0.282978830 0.830230780 0.709333100 0.913858650 0.652415590 0.086141610 0.795474100 0.652415620 0.204525500 0.290666960 0.652415600 0.718360590 0.914948350 0.494845000 0.085049730 0.803414730 0.494847010 0.196587270 0.281638010 0.494845770 0.707197080 0.910347410 0.337704180 0.089656910 0.796851080 0.337703340 0.203147910 0.292804250 0.337703400 0.926048260 0.707874000 0.734210030 0.292125990 0.218174260 0.734210030 0.781825740 0.073951730 0.734210030 0.913869650 0.713301200 0.573813330 0.286697320 0.200568300 0.573813250 0.799436550 0.086127280 0.573812870 0.911595900 0.709616170 0.416423970 0.290385790 0.201977030 0.416423960 0.798009720 0.088413550 0.416422930 0.923939190 0.699325130 0.252676710 0.300676030 0.224614670 0.252676500 0.775385880 0.076060460 0.252676970 0.839163330 0.323355400 0.779554210 0.676644600 0.515807930 0.779554210 0.484192070 0.160836670 0.779554210 0.810408790 0.287788580 0.618301450 0.712211170 0.522619970 0.618301510 0.477379970 0.189591180 0.618301500 0.810024120 0.287024640 0.462619710 0.712975400 0.522999800 0.462619530 0.477000420 0.189975750 0.462619670 0.822093670 0.302021530 0.303699110 0.697976970 0.520071160 0.303699260 0.479927930 0.177905080 0.303699190 0.293378820 0.814935740 0.697040750 0.185064260 0.478443070 0.697040740 0.521556930 0.706621190 0.697040740 0.286831170 0.809848490 0.540388890 0.190151470 0.476982460 0.540388860 0.523017620 0.713168970 0.540388820 0.288720720 0.811450680 0.384461340 0.188547150 0.477272460 0.384461140 0.522725520 0.711275560 0.384461210 0.354080900 0.867457250 0.214263200 0.132542740 0.486623540 0.214263210 0.513376640 0.645919350 0.214263250 0.211331860 0.279055740 0.958392970 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.067720 0.039098 0.000000 1.000000 0.067720 0.117295 0.000000 1.000000 0.000000 0.078197 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 336 number of dos NEDOS = 301 number of ions NIONS = 113 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 254016 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4730 dimension x,y,z NGX = 36 NGY = 36 NGZ = 196 dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 392 support grid NGXF= 72 NGYF= 72 NGZF= 392 ions per type = 64 48 1 NGX,Y,Z is equivalent to a cutoff of 8.11, 8.11, 8.21 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.21, 16.21, 16.41 a.u. SYSTEM = Si48N64 F atom CPU *28 (VASP) POSCAR = Si48N64 F atom CPU *28 (VASP) Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.04 12.04 64.75*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.125E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 19.00 Ionic Valenz ZVAL = 5.00 4.00 7.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 519.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 16.59 111.95 Fermi-wavevector in a.u.,A,eV,Ry = 1.067003 2.016344 15.490181 1.138496 Thomas-Fermi vector in A = 2.202606 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 76 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1874.54 direct lattice vectors reciprocal lattice vectors 7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000 -3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000 0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654 length of vectors 7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06772049 0.03909844 0.00000000 0.250 0.06772049 0.11729533 0.00000000 0.250 0.00000000 0.07819688 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.05372078 0.42902064 0.81920741 0.57097936 0.62470013 0.81920741 0.37529987 0.94627922 0.81920741 0.01309520 0.41809945 0.65490301 0.58190053 0.59499578 0.65490302 0.40500426 0.98690477 0.65490302 0.01184874 0.41705778 0.49922939 0.58294255 0.59479090 0.49922938 0.40520905 0.98815107 0.49922938 0.00577485 0.41073429 0.34341567 0.58926735 0.59504313 0.34341582 0.40495936 0.99422476 0.34341586 0.42169617 0.02557556 0.73322811 0.97442444 0.39612060 0.73322811 0.60387939 0.57830383 0.73322811 0.41728536 0.01179420 0.57699354 0.98820566 0.40549094 0.57699354 0.59450857 0.58271463 0.57699354 0.41628898 0.01110129 0.42144528 0.98889992 0.40518681 0.42144552 0.59481455 0.58371346 0.42144523 0.38082455 0.98543214 0.26248453 0.01456795 0.39539241 0.26248455 0.60460778 0.61917540 0.26248459 0.99999991 0.00000021 0.68470221 0.99998498 0.00000904 0.51532618 0.00000157 0.00000013 0.34591277 0.00002013 0.00000713 0.17353762 0.00000000 0.00000000 0.76913735 0.99999688 0.00000296 0.60089715 0.99998045 0.00000962 0.42907734 0.00000507 0.00000176 0.26248461 0.64274279 0.97580267 0.77935451 0.02419733 0.66694013 0.77935451 0.33305987 0.35725721 0.77935451 0.58975576 0.96895641 0.61167011 0.03104415 0.62079895 0.61167028 0.37920098 0.41024507 0.61167027 0.59055977 0.97056416 0.45511100 0.02943638 0.61999670 0.45511149 0.38000432 0.40944015 0.45511111 0.61284861 0.98341179 0.29635505 0.01658562 0.62943448 0.29635475 0.37056398 0.38715001 0.29635472 0.96858753 0.59610039 0.69115142 0.40389957 0.37248713 0.69115141 0.62751287 0.03141245 0.69115141 0.96995972 0.59048652 0.53326790 0.40951298 0.37947285 0.53326782 0.62052764 0.03004004 0.53326784 0.97271029 0.59256873 0.37649631 0.40742808 0.38014306 0.37649658 0.61985041 0.02728500 0.37649643 0.02110260 0.70326311 0.20392378 0.29673702 0.31783982 0.20392368 0.68216092 0.97889775 0.20392388 0.00000001 0.99999997 0.72646176 0.00000606 0.99999548 0.55782343 0.00001308 0.99999513 0.38713788 0.99999003 0.99999668 0.21928532 0.00000000 0.00000000 0.81293345 0.00000057 0.99999930 0.64271091 0.00003025 0.99998404 0.47119135 0.99998850 0.99999700 0.30429986 0.71702117 0.96274070 0.83023078 0.03725930 0.75428047 0.83023078 0.24571953 0.28297883 0.83023078 0.70933310 0.91385865 0.65241559 0.08614161 0.79547410 0.65241562 0.20452550 0.29066696 0.65241560 0.71836059 0.91494835 0.49484500 0.08504973 0.80341473 0.49484701 0.19658727 0.28163801 0.49484577 0.70719708 0.91034741 0.33770418 0.08965691 0.79685108 0.33770334 0.20314791 0.29280425 0.33770340 0.92604826 0.70787400 0.73421003 0.29212599 0.21817426 0.73421003 0.78182574 0.07395173 0.73421003 0.91386965 0.71330120 0.57381333 0.28669732 0.20056830 0.57381325 0.79943655 0.08612728 0.57381287 0.91159590 0.70961617 0.41642397 0.29038579 0.20197703 0.41642396 0.79800972 0.08841355 0.41642293 0.92393919 0.69932513 0.25267671 0.30067603 0.22461467 0.25267650 0.77538588 0.07606046 0.25267697 0.83916333 0.32335540 0.77955421 0.67664460 0.51580793 0.77955421 0.48419207 0.16083667 0.77955421 0.81040879 0.28778858 0.61830145 0.71221117 0.52261997 0.61830151 0.47737997 0.18959118 0.61830150 0.81002412 0.28702464 0.46261971 0.71297540 0.52299980 0.46261953 0.47700042 0.18997575 0.46261967 0.82209367 0.30202153 0.30369911 0.69797697 0.52007116 0.30369926 0.47992793 0.17790508 0.30369919 0.29337882 0.81493574 0.69704075 0.18506426 0.47844307 0.69704074 0.52155693 0.70662119 0.69704074 0.28683117 0.80984849 0.54038889 0.19015147 0.47698246 0.54038886 0.52301762 0.71316897 0.54038882 0.28872072 0.81145068 0.38446134 0.18854715 0.47727246 0.38446114 0.52272552 0.71127556 0.38446121 0.35408090 0.86745725 0.21426320 0.13254274 0.48662354 0.21426321 0.51337664 0.64591935 0.21426325 0.21133186 0.27905574 0.95839297 position of ions in cartesian coordinates (Angst): -1.18715580 2.74320804 32.52803925 1.90953509 3.99440553 32.52803925 -0.72237917 6.05061976 32.52803925 -1.44678908 2.67337668 26.00405045 2.09982717 3.80447245 26.00405084 -0.65303816 6.31038427 26.00405084 -1.45214658 2.66671612 19.82276160 2.10827705 3.80316243 19.82276121 -0.65612703 6.31835326 19.82276121 -1.47364780 2.62628298 13.63590985 2.15404374 3.80477521 13.63591581 -0.68039247 6.35718914 13.63591740 3.01908923 0.16353312 29.11408326 5.73212159 2.53284134 29.11408326 2.32372422 3.69774218 29.11408326 3.03739883 0.07541349 22.91052093 5.79928037 2.59275639 22.91052093 2.23825363 3.72594535 22.91052093 3.03260024 0.07098294 16.73420973 5.80552903 2.59081175 16.73421926 2.23682544 3.73233198 16.73420774 -0.82612754 6.30096810 10.42239974 -1.35208901 2.52818521 10.42240053 2.17821881 3.95907977 10.42240212 7.38328856 0.00000134 27.18727894 7.38314573 0.00005780 20.46191234 0.00001111 0.00000083 13.73506150 0.00012230 0.00004559 6.89060969 0.00000000 0.00000000 30.53992140 7.38325604 0.00001893 23.85965488 7.38311014 0.00006151 17.03725380 0.00003094 0.00001125 10.42240291 1.14323937 6.23939615 30.94561131 -2.28345029 4.26449302 30.94561131 1.14021081 2.28434429 30.94561131 0.77729472 6.19562036 24.28741379 -2.06256138 3.96946093 24.28742054 1.28527164 2.62315485 24.28742014 0.77729572 6.20590050 18.07096505 -2.07147039 3.96433125 18.07098450 1.29417441 2.61800810 18.07096941 0.89443180 6.28804975 11.76728699 -2.20119221 4.02467752 11.76727508 1.30676093 2.47548234 11.76727389 4.95077160 3.81153546 27.44335591 1.60701741 2.38172618 27.44335551 4.51714588 0.20085487 27.44335551 4.98162729 3.77563972 21.17431919 1.62267404 2.42639369 21.17431601 4.47063836 0.19207952 21.17431681 4.99424877 3.78895361 14.94943356 1.60480644 2.43067909 14.94944428 4.47580880 0.17446347 14.94943833 -2.44039113 4.49674640 8.09714443 1.01754369 2.03230490 8.09714046 1.42284891 6.25918645 8.09714840 -3.69164482 6.39411651 28.84541370 -3.69158357 6.39408780 22.14933874 -3.69153045 6.39408556 15.37197540 3.69158364 6.39409547 8.70710080 0.00000000 0.00000000 32.27892088 -3.69163821 6.39411222 25.51994214 -3.69136274 6.39401465 18.70946300 3.69157117 6.39409752 12.08274934 1.73987834 6.15587639 32.96574112 -2.50943951 4.82295735 32.96574112 0.76956117 1.80939966 32.96574112 1.86357027 5.84331886 25.90528316 -2.30059950 5.08635423 25.90528435 0.43703185 1.85855846 25.90528355 1.92620006 5.85028652 19.64867186 -2.33797515 5.13712754 19.64875167 0.41175327 1.80082630 19.64870243 1.86076166 5.82086758 13.40912532 -2.27972834 5.09515880 13.40909196 0.41897059 1.87222454 13.40909435 4.22406334 4.52622896 29.15307208 1.35142898 1.39503168 29.15307208 5.49944263 0.47285599 29.15307208 4.11410984 4.56093112 22.78424523 1.37634249 1.28245712 22.78424205 5.58452054 0.55070788 22.78422696 4.11092591 4.53736860 16.53482998 1.39837501 1.29146470 16.53482958 5.56554575 0.56532656 16.53478868 4.24005086 4.47156649 10.03296337 1.39078070 1.43621241 10.03295504 5.44411060 0.48633946 10.03297370 5.00207288 2.06757216 30.95354074 3.09168354 3.29813610 30.95354074 2.98117858 1.02840844 30.95354074 4.92106984 1.84015377 24.55072255 3.32913421 3.34169308 24.55072493 2.82473143 1.21226813 24.55072454 4.92104991 1.83526904 18.36911129 3.33337454 3.34412176 18.36910414 2.82050940 1.21472712 18.36910970 4.95479970 1.93116091 12.05889553 3.23344829 3.32539569 12.05890148 2.88668469 1.13754584 12.05889870 -0.84235254 5.21079422 27.67720189 -0.39985887 3.05922082 27.67720149 1.24221148 4.51821835 27.67720149 -0.87191542 5.17826575 21.45707035 -0.35690647 3.04988151 21.45706916 1.22882410 4.56008562 21.45706757 -0.86387904 5.18851034 15.26569878 -0.36982220 3.05173581 15.26569084 1.23365724 4.54797894 15.26569362 -0.58806225 5.54662289 8.50768889 -0.81783987 3.11152770 8.50768929 1.40590367 4.13008370 8.50769087 0.53014968 1.78431497 38.05464131 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 33813 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 34072 k-point 3 : 0.5000 0.5000 0.0000 plane waves: 34072 k-point 4 : 0.0000 0.5000 0.0000 plane waves: 34072 maximum and minimum number of plane-waves per node : 34072 33813 maximum number of plane-waves: 34072 maximum index in each direction: IXMAX= 12 IYMAX= 12 IZMAX= 64 IXMIN= -12 IYMIN= -12 IZMIN= -64 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 50 to avoid them WARNING: aliasing errors must be expected set NGZ to 270 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 164435. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 87779. kBytes fftplans : 3808. kBytes grid : 15621. kBytes one-center: 347. kBytes wavefun : 26880. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 25 NGZ =129 (NGX = 72 NGY = 72 NGZ =392) gives a total of 80625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 519.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 300 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.144 Maximum number of real-space cells 5x 5x 1 Maximum number of reciprocal cells 2x 2x 8 FEWALD: cpu time 0.0058: real time 0.0058 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0813: real time 0.0814 SETDIJ: cpu time 0.0076: real time 0.0076 EDDAV: cpu time 56.6289: real time 56.6651 -------------------------------------------- LOOP: cpu time 56.7189: real time 56.7552 eigenvalue-minimisations : 2772 total energy-change (2. order) : 0.2677699E+04 (-0.2053701E+05) number of electron 519.0000000 magnetization augmentation part 519.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198198.65046019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 859.11606866 PAW double counting = 17884.84501523 -17121.69204892 entropy T*S EENTRO = -0.02385378 eigenvalues EBANDS = 390.23264220 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2677.69948201 eV energy without entropy = 2677.72333579 energy(sigma->0) = 2677.70743327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 75.7212: real time 75.8125 -------------------------------------------- LOOP: cpu time 75.7237: real time 75.8151 eigenvalue-minimisations : 3416 total energy-change (2. order) :-0.3027908E+04 (-0.2889192E+04) number of electron 519.0000000 magnetization augmentation part 519.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198198.65046019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 859.11606866 PAW double counting = 17884.84501523 -17121.69204892 entropy T*S EENTRO = 0.00294665 eigenvalues EBANDS = -2637.70252271 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -350.20888248 eV energy without entropy = -350.21182912 energy(sigma->0) = -350.20986469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 119.1988: real time 119.5834 -------------------------------------------- LOOP: cpu time 119.3244: real time 119.7089 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.3490187E+03 (-0.3339858E+03) number of electron 519.0000000 magnetization augmentation part 519.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198198.65046019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 859.11606866 PAW double counting = 17884.84501523 -17121.69204892 entropy T*S EENTRO = -0.06099753 eigenvalues EBANDS = -2986.65723801 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -699.22754195 eV energy without entropy = -699.16654442 energy(sigma->0) = -699.20720944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 173.9753: real time 174.4972 -------------------------------------------- LOOP: cpu time 173.8480: real time 174.3699 eigenvalue-minimisations : 3668 total energy-change (2. order) :-0.1944895E+02 (-0.1916067E+02) number of electron 519.0000000 magnetization augmentation part 519.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198198.65046019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 859.11606866 PAW double counting = 17884.84501523 -17121.69204892 entropy T*S EENTRO = -0.09164878 eigenvalues EBANDS = -3006.07553881 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -718.67649401 eV energy without entropy = -718.58484522 energy(sigma->0) = -718.64594441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 79.5015: real time 79.5085 CHARGE: cpu time 0.5934: real time 0.5934 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 80.0953: real time 80.1023 eigenvalue-minimisations : 3640 total energy-change (2. order) :-0.5961398E+00 (-0.5932553E+00) number of electron 518.9999978 magnetization augmentation part 7.6960752 magnetization Broyden mixing: rms(total) = 0.54457E+01 rms(broyden)= 0.54411E+01 rms(prec ) = 0.56063E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198198.65046019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 859.11606866 PAW double counting = 17884.84501523 -17121.69204892 entropy T*S EENTRO = -0.09271986 eigenvalues EBANDS = -3006.67060753 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -719.27263380 eV energy without entropy = -719.17991394 energy(sigma->0) = -719.24172718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0625: real time 0.0625 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 85.5624: real time 85.5708 CHARGE: cpu time 0.5926: real time 0.5927 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 86.2267: real time 86.2351 eigenvalue-minimisations : 4004 total energy-change (2. order) :-0.4095764E+02 (-0.8437592E+02) number of electron 519.0000010 magnetization augmentation part -1.8002223 magnetization Broyden mixing: rms(total) = 0.54483E+01 rms(broyden)= 0.54449E+01 rms(prec ) = 0.10888E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5354 0.5354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -199002.84258657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 900.72169237 PAW double counting = 27491.57642866 -26732.31667485 entropy T*S EENTRO = -0.06860756 eigenvalues EBANDS = -2281.17264845 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -760.23027760 eV energy without entropy = -760.16167004 energy(sigma->0) = -760.20740842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 102.9226: real time 102.9328 CHARGE: cpu time 0.7683: real time 0.7684 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 103.7634: real time 103.7738 eigenvalue-minimisations : 4900 total energy-change (2. order) :-0.8598251E+03 (-0.8765510E+03) number of electron 518.9999984 magnetization augmentation part -2.9545086 magnetization Broyden mixing: rms(total) = 0.12214E+02 rms(broyden)= 0.12211E+02 rms(prec ) = 0.31669E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3494 0.6401 0.0587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198742.27866173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.67814006 PAW double counting = 29068.79147316 -28309.33963975 entropy T*S EENTRO = 0.01263094 eigenvalues EBANDS = -3399.79140098 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1620.05533950 eV energy without entropy = -1620.06797043 energy(sigma->0) = -1620.05954981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 96.2383: real time 96.2480 CHARGE: cpu time 0.5801: real time 0.5802 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 96.8914: real time 96.9011 eigenvalue-minimisations : 4424 total energy-change (2. order) : 0.1042624E+04 (-0.4511389E+03) number of electron 518.9999997 magnetization augmentation part -0.7587337 magnetization Broyden mixing: rms(total) = 0.45720E+01 rms(broyden)= 0.45689E+01 rms(prec ) = 0.65467E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3441 0.6841 0.2844 0.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198476.00142653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 892.94066849 PAW double counting = 32606.05310035 -31846.90893671 entropy T*S EENTRO = 0.01188143 eigenvalues EBANDS = -2617.39877619 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -577.43137036 eV energy without entropy = -577.44325179 energy(sigma->0) = -577.43533084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0637: real time 0.0637 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 82.4488: real time 82.4568 CHARGE: cpu time 0.5997: real time 0.5999 MIXING: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 83.1228: real time 83.1310 eigenvalue-minimisations : 3640 total energy-change (2. order) :-0.8960926E+02 (-0.1130734E+03) number of electron 518.9999987 magnetization augmentation part 1.0683555 magnetization Broyden mixing: rms(total) = 0.27773E+01 rms(broyden)= 0.27741E+01 rms(prec ) = 0.42783E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3926 0.7930 0.4741 0.0608 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198835.63203046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 891.47133155 PAW double counting = 35050.60640905 -34291.21042660 entropy T*S EENTRO = -0.05335971 eigenvalues EBANDS = -2346.09467786 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -667.04063524 eV energy without entropy = -666.98727553 energy(sigma->0) = -667.02284867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0695: real time 0.0695 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 77.6818: real time 77.6898 CHARGE: cpu time 0.5942: real time 0.5942 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 78.3557: real time 78.3636 eigenvalue-minimisations : 3416 total energy-change (2. order) :-0.6512490E+02 (-0.3740202E+02) number of electron 519.0000004 magnetization augmentation part -1.3347827 magnetization Broyden mixing: rms(total) = 0.56779E+01 rms(broyden)= 0.56747E+01 rms(prec ) = 0.87084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3879 0.9335 0.6147 0.2553 0.0610 0.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198109.45932300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 892.17284136 PAW double counting = 37374.96396275 -36615.41277713 entropy T*S EENTRO = 0.03387477 eigenvalues EBANDS = -3138.33623363 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -732.16553608 eV energy without entropy = -732.19941085 energy(sigma->0) = -732.17682767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0622 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 84.3041: real time 84.3146 CHARGE: cpu time 0.5970: real time 0.5970 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 84.9734: real time 84.9839 eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6580450E+02 (-0.3062248E+02) number of electron 519.0000006 magnetization augmentation part 1.3749798 magnetization Broyden mixing: rms(total) = 0.20600E+01 rms(broyden)= 0.20554E+01 rms(prec ) = 0.22681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4771 1.5084 0.5088 0.5088 0.1858 0.0609 0.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198631.33722075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 891.79110008 PAW double counting = 39851.40298859 -39091.09146540 entropy T*S EENTRO = -0.01325240 eigenvalues EBANDS = -2550.98530293 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -666.36103401 eV energy without entropy = -666.34778161 energy(sigma->0) = -666.35661654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0741: real time 0.0741 SETDIJ: cpu time 0.0126: real time 0.0126 EDDAV: cpu time 78.1259: real time 78.1333 CHARGE: cpu time 0.5945: real time 0.5945 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 78.8106: real time 78.8180 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.2747553E+01 (-0.5544365E+01) number of electron 518.9999998 magnetization augmentation part 1.3399192 magnetization Broyden mixing: rms(total) = 0.19091E+01 rms(broyden)= 0.19061E+01 rms(prec ) = 0.21034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4669 1.6649 0.4737 0.4737 0.3086 0.1985 0.0609 0.0878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198579.93384703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 894.31735082 PAW double counting = 43033.28857220 -42273.31064055 entropy T*S EENTRO = -0.01555018 eigenvalues EBANDS = -2601.83148531 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -663.61348126 eV energy without entropy = -663.59793107 energy(sigma->0) = -663.60829786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0690: real time 0.0690 SETDIJ: cpu time 0.0095: real time 0.0095 EDDAV: cpu time 88.8957: real time 88.9062 CHARGE: cpu time 0.5981: real time 0.5982 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 89.5753: real time 89.5858 eigenvalue-minimisations : 3976 total energy-change (2. order) : 0.4009566E+01 (-0.3524997E+01) number of electron 519.0000003 magnetization augmentation part 1.0020339 magnetization Broyden mixing: rms(total) = 0.12279E+01 rms(broyden)= 0.12247E+01 rms(prec ) = 0.13766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4935 1.6197 0.6575 0.6575 0.3805 0.3086 0.1761 0.0609 0.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198678.69961179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 895.91338759 PAW double counting = 44010.28118761 -43250.48606316 entropy T*S EENTRO = 0.04084538 eigenvalues EBANDS = -2500.52577977 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -659.60391535 eV energy without entropy = -659.64476072 energy(sigma->0) = -659.61753047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 126.9799: real time 126.9925 CHARGE: cpu time 0.5973: real time 0.5973 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 127.6504: real time 127.6630 eigenvalue-minimisations : 3836 total energy-change (2. order) : 0.3874359E+00 (-0.2900904E+01) number of electron 518.9999992 magnetization augmentation part 0.9526260 magnetization Broyden mixing: rms(total) = 0.14775E+01 rms(broyden)= 0.14748E+01 rms(prec ) = 0.16305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4744 1.6053 0.6752 0.6752 0.4993 0.2990 0.0609 0.0877 0.2071 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198682.05799934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 896.87286003 PAW double counting = 43823.95842680 -43064.30165780 entropy T*S EENTRO = 0.02875976 eigenvalues EBANDS = -2497.58898772 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -659.21647947 eV energy without entropy = -659.24523924 energy(sigma->0) = -659.22606606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0618: real time 0.0618 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 130.2946: real time 130.3231 CHARGE: cpu time 0.6960: real time 0.6964 MIXING: cpu time 0.0034: real time 0.0034 -------------------------------------------- LOOP: cpu time 131.0625: real time 131.0913 eigenvalue-minimisations : 4004 total energy-change (2. order) : 0.8088569E+00 (-0.2235894E+01) number of electron 518.9999974 magnetization augmentation part -0.4471423 magnetization Broyden mixing: rms(total) = 0.38024E+01 rms(broyden)= 0.38010E+01 rms(prec ) = 0.40601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4270 1.6060 0.6760 0.6760 0.4953 0.2994 0.2074 0.0609 0.0877 0.1594 0.0019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198675.93752076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 897.52316274 PAW double counting = 43769.31856643 -43009.66615745 entropy T*S EENTRO = 0.01841486 eigenvalues EBANDS = -2503.53620716 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -658.40762253 eV energy without entropy = -658.42603739 energy(sigma->0) = -658.41376082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0082: real time 0.0082 EDDAV: cpu time 111.4880: real time 111.4996 CHARGE: cpu time 0.6820: real time 0.6821 MIXING: cpu time 0.0245: real time 0.0245 -------------------------------------------- LOOP: cpu time 112.2663: real time 112.2779 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.7942307E+00 (-0.1720491E+00) number of electron 518.9999986 magnetization augmentation part 0.0352311 magnetization Broyden mixing: rms(total) = 0.20359E+01 rms(broyden)= 0.20357E+01 rms(prec ) = 0.21709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4289 1.3934 0.8440 0.8440 0.4307 0.4307 0.2510 0.0609 0.0876 0.1908 0.1526 0.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198675.80314151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 897.54190673 PAW double counting = 43777.43470324 -43017.76106945 entropy T*S EENTRO = -0.17671358 eigenvalues EBANDS = -2502.72119607 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.61339185 eV energy without entropy = -657.43667827 energy(sigma->0) = -657.55448732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.1456: real time 0.1456 SETDIJ: cpu time 0.0097: real time 0.0097 EDDAV: cpu time 149.7497: real time 149.7651 CHARGE: cpu time 0.6046: real time 0.6047 MIXING: cpu time 0.0047: real time 0.0047 -------------------------------------------- LOOP: cpu time 150.5143: real time 150.5297 eigenvalue-minimisations : 4144 total energy-change (2. order) :-0.9725827E+00 (-0.3462184E+00) number of electron 518.9999969 magnetization augmentation part -0.5109036 magnetization Broyden mixing: rms(total) = 0.40873E+01 rms(broyden)= 0.40869E+01 rms(prec ) = 0.43760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4392 1.0724 1.0724 0.8979 0.4802 0.4802 0.4499 0.2916 0.1974 0.0609 0.0876 0.1517 0.0287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198673.59718615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 897.65190725 PAW double counting = 43427.16031424 -42667.43314339 entropy T*S EENTRO = 0.08129088 eigenvalues EBANDS = -2506.32127613 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -658.58597451 eV energy without entropy = -658.66726538 energy(sigma->0) = -658.61307146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.1796: real time 0.1796 SETDIJ: cpu time 0.0557: real time 0.0557 EDDAV: cpu time 132.4243: real time 132.4415 CHARGE: cpu time 0.5941: real time 0.5942 MIXING: cpu time 0.0041: real time 0.0041 -------------------------------------------- LOOP: cpu time 133.2578: real time 133.2751 eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1378245E+01 (-0.6702817E+00) number of electron 518.9999998 magnetization augmentation part 0.3324766 magnetization Broyden mixing: rms(total) = 0.83984E+00 rms(broyden)= 0.83641E+00 rms(prec ) = 0.88520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5548 1.9202 1.9202 0.5980 0.5980 0.5939 0.4528 0.3457 0.2582 0.0609 0.1968 0.0876 0.1510 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198681.79913104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 897.64781205 PAW double counting = 43170.22767896 -42410.41719706 entropy T*S EENTRO = -0.15762380 eigenvalues EBANDS = -2496.58138696 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.20772907 eV energy without entropy = -657.05010526 energy(sigma->0) = -657.15518780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 120.1842: real time 120.1998 CHARGE: cpu time 2.2075: real time 2.2075 MIXING: cpu time 0.0044: real time 0.0044 -------------------------------------------- LOOP: cpu time 122.4657: real time 122.4814 eigenvalue-minimisations : 3948 total energy-change (2. order) :-0.2139423E+00 (-0.1537630E+00) number of electron 518.9999982 magnetization augmentation part 0.0015558 magnetization Broyden mixing: rms(total) = 0.16784E+01 rms(broyden)= 0.16769E+01 rms(prec ) = 0.18298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5862 2.2164 2.2164 0.6496 0.6496 0.5345 0.5345 0.3092 0.3092 0.2617 0.0609 0.0876 0.1972 0.1516 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198663.88544130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 897.93605153 PAW double counting = 42578.24407454 -41818.24907201 entropy T*S EENTRO = -0.15751053 eigenvalues EBANDS = -2515.18189235 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.42167132 eV energy without entropy = -657.26416079 energy(sigma->0) = -657.36916781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 148.7817: real time 148.8136 CHARGE: cpu time 0.6001: real time 0.6004 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 149.4568: real time 149.4891 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.1977571E+00 (-0.9895497E-01) number of electron 519.0000002 magnetization augmentation part 0.2623078 magnetization Broyden mixing: rms(total) = 0.71807E+00 rms(broyden)= 0.71318E+00 rms(prec ) = 0.78696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5783 2.1793 2.1793 0.7290 0.7290 0.5316 0.5316 0.4405 0.3018 0.3018 0.0609 0.0876 0.2215 0.2004 0.1516 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198671.60281948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.24948451 PAW double counting = 42483.89764383 -41723.80328717 entropy T*S EENTRO = -0.13739085 eigenvalues EBANDS = -2507.69966381 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.22391417 eV energy without entropy = -657.08652332 energy(sigma->0) = -657.17811722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0647: real time 0.0647 SETDIJ: cpu time 0.0080: real time 0.0080 EDDAV: cpu time 169.5457: real time 169.5677 CHARGE: cpu time 0.6034: real time 0.6035 MIXING: cpu time 0.0053: real time 0.0053 -------------------------------------------- LOOP: cpu time 170.2271: real time 170.2492 eigenvalue-minimisations : 3892 total energy-change (2. order) :-0.7590557E-02 (-0.4587580E-01) number of electron 518.9999994 magnetization augmentation part 0.2560887 magnetization Broyden mixing: rms(total) = 0.75132E+00 rms(broyden)= 0.75050E+00 rms(prec ) = 0.79962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5873 2.1462 2.1462 0.8958 0.8958 0.5875 0.5315 0.5315 0.3267 0.3267 0.0609 0.0876 0.2414 0.2414 0.1969 0.1515 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198680.04725782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.39632025 PAW double counting = 42643.09404597 -41883.00534586 entropy T*S EENTRO = -0.15943977 eigenvalues EBANDS = -2499.38194630 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.23150473 eV energy without entropy = -657.07206496 energy(sigma->0) = -657.17835814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.0623: real time 0.0623 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 165.4664: real time 165.4823 CHARGE: cpu time 0.6007: real time 0.6007 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 166.1409: real time 166.1569 eigenvalue-minimisations : 3836 total energy-change (2. order) : 0.5889546E-01 (-0.4159927E-01) number of electron 519.0000003 magnetization augmentation part 0.5292162 magnetization Broyden mixing: rms(total) = 0.30111E+00 rms(broyden)= 0.29982E+00 rms(prec ) = 0.31997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5839 2.1346 2.1346 0.9726 0.9726 0.5927 0.5480 0.5480 0.3348 0.3348 0.3267 0.0609 0.0876 0.2662 0.2333 0.1979 0.1515 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198679.93138765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.41781013 PAW double counting = 42710.09729836 -41950.00153865 entropy T*S EENTRO = -0.02176503 eigenvalues EBANDS = -2499.60514524 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.17260927 eV energy without entropy = -657.15084424 energy(sigma->0) = -657.16535426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 150.1554: real time 150.1815 CHARGE: cpu time 0.6015: real time 0.6018 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 150.8309: real time 150.8572 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3444668E-01 (-0.5967040E-02) number of electron 519.0000004 magnetization augmentation part 0.6094971 magnetization Broyden mixing: rms(total) = 0.54765E+00 rms(broyden)= 0.54752E+00 rms(prec ) = 0.58838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5990 2.1263 2.1263 1.0932 1.0932 0.5975 0.5975 0.5199 0.4720 0.4720 0.3363 0.3363 0.0609 0.0876 0.2429 0.2429 0.1973 0.1515 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198682.49852536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.44885983 PAW double counting = 42774.91324980 -42014.81853523 entropy T*S EENTRO = 0.03631507 eigenvalues EBANDS = -2497.16053886 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.20705596 eV energy without entropy = -657.24337102 energy(sigma->0) = -657.21916098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.0672: real time 0.0672 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 167.4270: real time 167.4486 CHARGE: cpu time 0.6028: real time 0.6029 MIXING: cpu time 0.0058: real time 0.0058 -------------------------------------------- LOOP: cpu time 168.1097: real time 168.1313 eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.1569152E-01 (-0.1784903E-02) number of electron 519.0000004 magnetization augmentation part 0.5913491 magnetization Broyden mixing: rms(total) = 0.47479E+00 rms(broyden)= 0.47479E+00 rms(prec ) = 0.51254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.1225 2.1225 1.4187 1.4187 0.7016 0.7016 0.5179 0.5179 0.5474 0.3656 0.3300 0.3300 0.0609 0.0876 0.2443 0.2443 0.1974 0.1515 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198683.56220105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.48538306 PAW double counting = 42852.05052034 -42091.96728085 entropy T*S EENTRO = 0.02909108 eigenvalues EBANDS = -2496.09899582 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.19136444 eV energy without entropy = -657.22045552 energy(sigma->0) = -657.20106147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.0632: real time 0.0632 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 166.6365: real time 166.6688 CHARGE: cpu time 0.7041: real time 0.7041 MIXING: cpu time 0.0043: real time 0.0043 -------------------------------------------- LOOP: cpu time 167.4151: real time 167.4474 eigenvalue-minimisations : 3836 total energy-change (2. order) : 0.2077523E-01 (-0.2901278E-02) number of electron 519.0000003 magnetization augmentation part 0.5448998 magnetization Broyden mixing: rms(total) = 0.29775E+00 rms(broyden)= 0.29772E+00 rms(prec ) = 0.32076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6637 2.2222 2.0403 1.5908 1.5908 0.8418 0.8418 0.5461 0.5461 0.5407 0.5407 0.3290 0.3290 0.0609 0.0876 0.3007 0.2441 0.2441 0.1974 0.1515 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198682.68907653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.54397377 PAW double counting = 42944.53413414 -42184.45764150 entropy T*S EENTRO = -0.00914626 eigenvalues EBANDS = -2496.96495163 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.17058921 eV energy without entropy = -657.16144295 energy(sigma->0) = -657.16754046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.0596: real time 0.0596 SETDIJ: cpu time 0.0060: real time 0.0060 EDDAV: cpu time 157.3700: real time 157.3940 CHARGE: cpu time 3.6178: real time 3.6182 MIXING: cpu time 0.0230: real time 0.0230 -------------------------------------------- LOOP: cpu time 161.0764: real time 161.1008 eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1345021E-02 (-0.7693297E-02) number of electron 518.9999998 magnetization augmentation part 0.3779113 magnetization Broyden mixing: rms(total) = 0.33408E+00 rms(broyden)= 0.33369E+00 rms(prec ) = 0.35839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6530 2.0824 2.0824 1.2140 1.2140 1.1909 1.1909 0.5625 0.5625 0.5711 0.5711 0.5038 0.3330 0.3330 0.0609 0.0876 0.2877 0.2439 0.2439 0.1974 0.1515 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198680.21514707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.57528180 PAW double counting = 42994.40196731 -42234.32413995 entropy T*S EENTRO = -0.10313880 eigenvalues EBANDS = -2499.37618628 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16924419 eV energy without entropy = -657.06610539 energy(sigma->0) = -657.13486459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.1755: real time 0.1758 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 133.1419: real time 133.1560 CHARGE: cpu time 3.6084: real time 3.6086 MIXING: cpu time 0.0242: real time 0.0242 -------------------------------------------- LOOP: cpu time 136.9613: real time 136.9758 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.6431744E-02 (-0.3215740E-02) number of electron 519.0000001 magnetization augmentation part 0.4848649 magnetization Broyden mixing: rms(total) = 0.52726E-01 rms(broyden)= 0.52347E-01 rms(prec ) = 0.59409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 2.3164 1.8162 1.8162 1.2219 1.2219 0.7160 0.7160 0.5522 0.5522 0.5867 0.5484 0.4796 0.0609 0.0876 0.3319 0.3319 0.1515 0.1974 0.2440 0.2440 0.2892 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198679.36504615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55955901 PAW double counting = 42979.01121402 -42218.91365520 entropy T*S EENTRO = -0.05193944 eigenvalues EBANDS = -2500.27506349 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16281245 eV energy without entropy = -657.11087301 energy(sigma->0) = -657.14549930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.1791: real time 0.1792 SETDIJ: cpu time 0.0132: real time 0.0132 EDDAV: cpu time 189.7665: real time 189.7844 CHARGE: cpu time 0.6017: real time 0.6017 MIXING: cpu time 0.0068: real time 0.0068 -------------------------------------------- LOOP: cpu time 190.5674: real time 190.5854 eigenvalue-minimisations : 3976 total energy-change (2. order) :-0.2344030E-03 (-0.2789135E-03) number of electron 519.0000000 magnetization augmentation part 0.4731973 magnetization Broyden mixing: rms(total) = 0.17168E-01 rms(broyden)= 0.17060E-01 rms(prec ) = 0.18532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6680 2.4246 1.8798 1.8798 1.3200 1.3200 0.7704 0.7704 0.5486 0.5486 0.5926 0.5926 0.4750 0.0609 0.0876 0.3321 0.3321 0.1515 0.1974 0.2439 0.2439 0.2878 0.2751 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198678.83524023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.56558267 PAW double counting = 42986.61518693 -42226.51091545 entropy T*S EENTRO = -0.06260002 eigenvalues EBANDS = -2500.80717955 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16304685 eV energy without entropy = -657.10044683 energy(sigma->0) = -657.14218018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.0623: real time 0.0623 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 175.7324: real time 175.7517 CHARGE: cpu time 0.5891: real time 0.5892 MIXING: cpu time 0.0061: real time 0.0061 -------------------------------------------- LOOP: cpu time 176.3967: real time 176.4161 eigenvalue-minimisations : 3976 total energy-change (2. order) :-0.6610029E-04 (-0.1245493E-03) number of electron 519.0000000 magnetization augmentation part 0.4775047 magnetization Broyden mixing: rms(total) = 0.15695E-01 rms(broyden)= 0.15666E-01 rms(prec ) = 0.17344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6929 2.3663 1.9782 1.9782 1.4815 1.4815 0.9012 0.7694 0.7694 0.5597 0.5597 0.5448 0.5448 0.4945 0.0609 0.0876 0.3315 0.3315 0.1515 0.2897 0.1974 0.2440 0.2440 0.2341 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198678.12011547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.56330453 PAW double counting = 42983.46446088 -42223.35386184 entropy T*S EENTRO = -0.06153207 eigenvalues EBANDS = -2501.52748778 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16311295 eV energy without entropy = -657.10158088 energy(sigma->0) = -657.14260226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.0608: real time 0.0608 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 164.8023: real time 164.8212 CHARGE: cpu time 0.6004: real time 0.6004 MIXING: cpu time 0.0071: real time 0.0071 -------------------------------------------- LOOP: cpu time 165.4776: real time 165.4964 eigenvalue-minimisations : 3640 total energy-change (2. order) :-0.3046771E-03 (-0.1138881E-03) number of electron 519.0000000 magnetization augmentation part 0.4747073 magnetization Broyden mixing: rms(total) = 0.11927E-01 rms(broyden)= 0.11896E-01 rms(prec ) = 0.13334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 2.3732 2.1790 2.1790 1.4329 1.4329 0.9243 0.9243 0.9032 0.5483 0.5483 0.5690 0.5690 0.4133 0.4133 0.0609 0.0876 0.3309 0.3309 0.1515 0.2896 0.1974 0.2440 0.2440 0.2267 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198676.77035358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55271336 PAW double counting = 42978.76649961 -42218.64879190 entropy T*S EENTRO = -0.06258397 eigenvalues EBANDS = -2502.87301994 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16341763 eV energy without entropy = -657.10083366 energy(sigma->0) = -657.14255630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0622 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 156.8314: real time 156.8530 CHARGE: cpu time 0.5956: real time 0.5958 MIXING: cpu time 0.0074: real time 0.0073 -------------------------------------------- LOOP: cpu time 157.5032: real time 157.5250 eigenvalue-minimisations : 3696 total energy-change (2. order) :-0.9707505E-03 (-0.1018089E-03) number of electron 518.9999999 magnetization augmentation part 0.4513058 magnetization Broyden mixing: rms(total) = 0.85629E-01 rms(broyden)= 0.85595E-01 rms(prec ) = 0.91304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 2.2876 2.2523 2.2523 1.4733 1.4733 1.0302 1.0302 0.8014 0.6392 0.6392 0.5536 0.5536 0.4764 0.4764 0.0609 0.0876 0.3310 0.3310 0.1515 0.1974 0.3059 0.2440 0.2440 0.2842 0.2247 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198676.04814756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55136255 PAW double counting = 42986.86648326 -42226.74875859 entropy T*S EENTRO = -0.07634406 eigenvalues EBANDS = -2503.58110277 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16438838 eV energy without entropy = -657.08804432 energy(sigma->0) = -657.13894036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 124.7187: real time 124.7342 CHARGE: cpu time 0.7202: real time 0.7202 MIXING: cpu time 0.0085: real time 0.0085 -------------------------------------------- LOOP: cpu time 125.5171: real time 125.5325 eigenvalue-minimisations : 3612 total energy-change (2. order) : 0.1225239E-03 (-0.7473797E-04) number of electron 519.0000000 magnetization augmentation part 0.4793587 magnetization Broyden mixing: rms(total) = 0.12525E-01 rms(broyden)= 0.12392E-01 rms(prec ) = 0.14123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7284 2.5047 2.2150 2.2150 1.5089 1.5089 1.2440 1.2440 0.7639 0.7639 0.5642 0.5642 0.5332 0.5332 0.5084 0.5084 0.0609 0.0876 0.3308 0.3308 0.1515 0.1974 0.2440 0.2440 0.2960 0.2898 0.2244 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198675.30013084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.54548208 PAW double counting = 42983.76095875 -42223.64132353 entropy T*S EENTRO = -0.06282278 eigenvalues EBANDS = -2504.33854834 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16426585 eV energy without entropy = -657.10144307 energy(sigma->0) = -657.14332493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.0626: real time 0.0626 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 180.2251: real time 180.2457 CHARGE: cpu time 2.8853: real time 2.8858 MIXING: cpu time 0.0079: real time 0.0079 -------------------------------------------- LOOP: cpu time 183.1876: real time 183.2087 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.6348488E-03 (-0.2644143E-04) number of electron 519.0000000 magnetization augmentation part 0.4677662 magnetization Broyden mixing: rms(total) = 0.27942E-01 rms(broyden)= 0.27935E-01 rms(prec ) = 0.30061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7529 2.5866 2.3218 2.3218 1.5030 1.5030 1.4362 1.4362 0.8303 0.8303 0.6422 0.5624 0.5624 0.5775 0.5775 0.4583 0.4583 0.0609 0.0876 0.3305 0.3305 0.1515 0.1974 0.2440 0.2440 0.2904 0.2837 0.2244 0.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198674.55185476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.54869306 PAW double counting = 42989.63263135 -42229.51590909 entropy T*S EENTRO = -0.06802967 eigenvalues EBANDS = -2505.08255039 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16490070 eV energy without entropy = -657.09687103 energy(sigma->0) = -657.14222415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0074: real time 0.0074 EDDAV: cpu time 110.9129: real time 110.9275 CHARGE: cpu time 0.6866: real time 0.6867 MIXING: cpu time 0.0076: real time 0.0076 -------------------------------------------- LOOP: cpu time 111.6777: real time 111.6925 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5338913E-03 (-0.1247801E-04) number of electron 519.0000000 magnetization augmentation part 0.4720938 magnetization Broyden mixing: rms(total) = 0.13521E-01 rms(broyden)= 0.13516E-01 rms(prec ) = 0.14480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7685 2.9856 2.2034 2.2034 1.4613 1.4613 1.5635 1.5635 0.9314 0.9314 0.7458 0.5591 0.5591 0.5860 0.5860 0.5207 0.4734 0.4734 0.0609 0.0876 0.3305 0.3305 0.1515 0.1974 0.2890 0.2883 0.2440 0.2440 0.0288 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198673.80245465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55005807 PAW double counting = 42990.12050347 -42230.00487780 entropy T*S EENTRO = -0.06599711 eigenvalues EBANDS = -2505.83478538 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16543459 eV energy without entropy = -657.09943749 energy(sigma->0) = -657.14343556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.0620: real time 0.0620 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 136.9411: real time 136.9588 CHARGE: cpu time 0.9417: real time 0.9421 MIXING: cpu time 0.0292: real time 0.0292 -------------------------------------------- LOOP: cpu time 137.9809: real time 137.9989 eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.4940040E-03 (-0.1111414E-04) number of electron 519.0000000 magnetization augmentation part 0.4695982 magnetization Broyden mixing: rms(total) = 0.18425E-01 rms(broyden)= 0.18422E-01 rms(prec ) = 0.19825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7850 3.4626 2.3971 2.0418 2.0418 1.4372 1.4372 1.1977 1.1977 0.8373 0.8373 0.5621 0.5621 0.5945 0.5622 0.5622 0.4979 0.4979 0.0609 0.0876 0.3306 0.3306 0.1515 0.3489 0.1974 0.2896 0.2855 0.2440 0.2440 0.0288 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198672.93783403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55210694 PAW double counting = 42990.14566066 -42230.03095212 entropy T*S EENTRO = -0.06632232 eigenvalues EBANDS = -2506.70070654 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16592860 eV energy without entropy = -657.09960628 energy(sigma->0) = -657.14382116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.1722: real time 0.1726 SETDIJ: cpu time 0.0115: real time 0.0115 EDDAV: cpu time 115.8669: real time 115.8954 CHARGE: cpu time 0.6002: real time 0.6002 MIXING: cpu time 0.0090: real time 0.0090 -------------------------------------------- LOOP: cpu time 116.6597: real time 116.6888 eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.1788681E-03 (-0.5112562E-05) number of electron 519.0000000 magnetization augmentation part 0.4717871 magnetization Broyden mixing: rms(total) = 0.10495E-01 rms(broyden)= 0.10493E-01 rms(prec ) = 0.11300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8006 3.7853 2.5128 2.1124 2.1124 1.4299 1.4299 1.3402 1.3402 0.8356 0.8356 0.5637 0.5637 0.5998 0.5998 0.5631 0.5631 0.4482 0.4482 0.0609 0.0876 0.3305 0.3305 0.1515 0.0288 0.1974 0.2440 0.2440 0.2899 0.2841 0.2244 0.2620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198672.53588513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55265143 PAW double counting = 42988.46289390 -42228.34778364 entropy T*S EENTRO = -0.06536996 eigenvalues EBANDS = -2507.10473286 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16610747 eV energy without entropy = -657.10073750 energy(sigma->0) = -657.14431748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.0631: real time 0.0631 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 112.1652: real time 112.1779 CHARGE: cpu time 3.6148: real time 3.6151 MIXING: cpu time 0.0093: real time 0.0093 -------------------------------------------- LOOP: cpu time 115.8592: real time 115.8721 eigenvalue-minimisations : 1988 total energy-change (2. order) :-0.1202809E-03 (-0.3115534E-05) number of electron 519.0000000 magnetization augmentation part 0.4736857 magnetization Broyden mixing: rms(total) = 0.40642E-02 rms(broyden)= 0.40565E-02 rms(prec ) = 0.44036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8416 4.4002 2.5893 2.3143 2.3143 1.5218 1.5218 1.4095 1.4095 0.8741 0.8741 0.6932 0.6932 0.5601 0.5601 0.5554 0.5554 0.4795 0.4795 0.0609 0.4130 0.0876 0.3305 0.3305 0.0288 0.1515 0.1974 0.2892 0.2875 0.2440 0.2440 0.2244 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198672.25286614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55264533 PAW double counting = 42986.98635607 -42226.87081038 entropy T*S EENTRO = -0.06456285 eigenvalues EBANDS = -2507.38910857 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16622775 eV energy without entropy = -657.10166490 energy(sigma->0) = -657.14470680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.0655: real time 0.0655 SETDIJ: cpu time 0.0080: real time 0.0080 EDDAV: cpu time 106.1208: real time 106.1318 CHARGE: cpu time 0.7007: real time 0.7008 MIXING: cpu time 0.0224: real time 0.0224 -------------------------------------------- LOOP: cpu time 106.9174: real time 106.9284 eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.1681895E-03 (-0.2700176E-05) number of electron 519.0000000 magnetization augmentation part 0.4737202 magnetization Broyden mixing: rms(total) = 0.24585E-02 rms(broyden)= 0.24558E-02 rms(prec ) = 0.26930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8842 5.4920 2.5162 2.4046 2.4046 1.6276 1.6276 1.4139 1.4139 0.9072 0.9072 0.8057 0.8057 0.5617 0.5617 0.5590 0.5590 0.5727 0.4730 0.4730 0.0609 0.0876 0.3832 0.3305 0.3305 0.0288 0.1515 0.1974 0.2892 0.2873 0.2440 0.2440 0.2244 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198671.80909865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55218492 PAW double counting = 42985.93808037 -42225.82240120 entropy T*S EENTRO = -0.06422203 eigenvalues EBANDS = -2507.83305815 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16639594 eV energy without entropy = -657.10217391 energy(sigma->0) = -657.14498859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.0742: real time 0.0742 SETDIJ: cpu time 0.0099: real time 0.0099 EDDAV: cpu time 104.8319: real time 104.8436 CHARGE: cpu time 0.6149: real time 0.6149 MIXING: cpu time 0.0316: real time 0.0316 -------------------------------------------- LOOP: cpu time 105.5626: real time 105.5742 eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.1128838E-03 (-0.2494458E-05) number of electron 519.0000000 magnetization augmentation part 0.4770386 magnetization Broyden mixing: rms(total) = 0.93999E-02 rms(broyden)= 0.93951E-02 rms(prec ) = 0.10079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 6.1750 2.2693 2.2693 2.2024 1.7076 1.7076 1.4200 1.4200 1.0589 1.0589 0.8425 0.8425 0.5612 0.5612 0.5732 0.5732 0.5445 0.5445 0.4674 0.4674 0.0609 0.0876 0.0288 0.1515 0.3305 0.3305 0.3649 0.1974 0.2895 0.2870 0.2440 0.2440 0.2244 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198671.57407637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55114691 PAW double counting = 42985.72423708 -42225.60850270 entropy T*S EENTRO = -0.06247850 eigenvalues EBANDS = -2508.06895404 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16650882 eV energy without entropy = -657.10403032 energy(sigma->0) = -657.14568266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.1750: real time 0.1750 SETDIJ: cpu time 0.0135: real time 0.0135 EDDAV: cpu time 92.3599: real time 92.3720 CHARGE: cpu time 0.6030: real time 0.6030 MIXING: cpu time 0.0107: real time 0.0107 -------------------------------------------- LOOP: cpu time 93.1621: real time 93.1743 eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2148086E-04 (-0.4041798E-06) number of electron 519.0000000 magnetization augmentation part 0.4769846 magnetization Broyden mixing: rms(total) = 0.85944E-02 rms(broyden)= 0.85942E-02 rms(prec ) = 0.92337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 6.2822 2.3787 2.3787 2.2268 2.2268 1.4274 1.4274 1.3921 1.3921 0.8583 0.8583 0.8616 0.6833 0.6833 0.5609 0.5609 0.5594 0.5594 0.4755 0.4755 0.0609 0.0876 0.4420 0.0288 0.1515 0.3305 0.3305 0.3621 0.1974 0.2894 0.2871 0.2440 0.2440 0.2244 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198671.48823612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.55047722 PAW double counting = 42986.46534440 -42226.34975180 entropy T*S EENTRO = -0.06263192 eigenvalues EBANDS = -2508.15385089 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16653030 eV energy without entropy = -657.10389839 energy(sigma->0) = -657.14565300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.0664: real time 0.0664 SETDIJ: cpu time 0.0105: real time 0.0104 EDDAV: cpu time 103.8774: real time 103.8951 -------------------------------------------- LOOP: cpu time 103.9557: real time 103.9734 eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.2144632E-05 (-0.5342948E-06) number of electron 519.0000000 magnetization augmentation part 0.4769846 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 500.63180778 Ewald energy TEWEN = 175830.23462948 -Hartree energ DENC = -198671.40784716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 898.54973148 PAW double counting = 42987.29462719 -42227.17927696 entropy T*S EENTRO = -0.06387707 eigenvalues EBANDS = -2508.23200874 atomic energy EATOM = 22533.00568155 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.16653245 eV energy without entropy = -657.10265538 energy(sigma->0) = -657.14524009 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -66.0371 2 -66.0378 3 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-1.600244 6.185284 1.134046 -0.35691 3.04988 21.45707 -4.556188 -4.478315 1.134046 1.22882 4.56009 21.45707 6.156753 -1.706285 1.134081 -0.86388 5.18851 15.26570 -1.543843 6.085705 1.270105 -0.36982 3.05174 15.26569 -4.498675 -4.379645 1.270057 1.23366 4.54798 15.26569 6.042577 -1.706346 1.270064 -0.58806 5.54662 8.50769 -0.709618 1.173618 1.691431 -0.81784 3.11153 8.50769 -0.661292 -1.200993 1.691701 1.40590 4.13008 8.50769 1.371033 0.028181 1.691443 0.53015 1.78431 38.05464 -0.000893 -0.006389 -0.118675 ----------------------------------------------------------------------------------- total drift: 0.001044 0.000312 -0.018793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -657.1665324469 eV energy without entropy= -657.1026553809 energy(sigma->0) = -657.14524009 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1843: real time 0.1843 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0575: real time 0.0575 FEWALD: cpu time 0.0047: real time 0.0046 ORTHCH: cpu time 17.8030: real time 17.8054 LOOP+: cpu time 5326.5502: real time 5328.2149 --------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.2164: real time 0.2164 SETDIJ: cpu time 0.0081: real time 0.0081 EDDAV: cpu time 132.3250: real time 132.3384 CHARGE: cpu time 3.6710: real time 3.6712 MIXING: cpu time 0.0114: real time 0.0114 -------------------------------------------- LOOP: cpu time 136.2318: real time 136.2455 eigenvalue-minimisations : 2828 total energy-change (2. order) :-0.4110902E+02 (-0.1300979E+04) number of electron 518.9999987 magnetization augmentation part 4.5324774 magnetization free energy = -0.698275546464E+03 energy without entropy= -0.698265706709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.1727: real time 0.1727 SETDIJ: cpu time 0.0114: real time 0.0114 EDDAV: cpu time 140.0557: real time 140.0719 CHARGE: cpu time 3.6194: real time 3.6195 MIXING: cpu time 0.0085: real time 0.0085 -------------------------------------------- LOOP: cpu time 143.8676: real time 143.8839 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.9424157E+02 (-0.9961985E+02) number of electron 518.9999952 magnetization augmentation part 3.1130861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 0.6588 free energy = -0.792517119604E+03 energy without entropy= -0.792459013392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.1762: real time 0.1763 SETDIJ: cpu time 0.0135: real time 0.0135 EDDAV: cpu time 163.6269: real time 163.6430 CHARGE: cpu time 0.5875: real time 0.5876 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 164.4068: real time 164.4230 eigenvalue-minimisations : 4312 total energy-change (2. order) :-0.1845924E+03 (-0.1361262E+03) number of electron 519.0000032 magnetization augmentation part 1.5198386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4713 0.6444 0.2982 free energy = -0.977109538441E+03 energy without entropy= -0.977136365657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.0646: real time 0.0646 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 219.5840: real time 219.6413 CHARGE: cpu time 0.6344: real time 0.6344 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 220.2920: real time 220.3493 eigenvalue-minimisations : 4872 total energy-change (2. order) : 0.8702631E+02 (-0.3321090E+03) number of electron 519.0000007 magnetization augmentation part 0.9745010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3666 0.6043 0.4114 0.0841 free energy = -0.890083232884E+03 energy without entropy= -0.890047472937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: cpu time 0.0654: real time 0.0654 SETDIJ: cpu time 0.0095: real time 0.0095 EDDAV: cpu time 175.2170: real time 175.2341 CHARGE: cpu time 1.0979: real time 1.0981 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 176.3921: real time 176.4094 eigenvalue-minimisations : 3976 total energy-change (2. order) : 0.4600213E+02 (-0.1921858E+03) number of electron 518.9999977 magnetization augmentation part 1.9767917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3041 0.5655 0.4269 0.1483 0.0757 free energy = -0.844081105115E+03 energy without entropy= -0.844065025632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- POTLOK: cpu time 0.0651: real time 0.0651 SETDIJ: cpu time 0.0090: real time 0.0090 EDDAV: cpu time 156.3117: real time 156.3274 CHARGE: cpu time 0.5984: real time 0.5984 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 156.9868: real time 157.0025 eigenvalue-minimisations : 3724 total energy-change (2. order) : 0.6990773E+02 (-0.8116654E+02) number of electron 518.9999979 magnetization augmentation part 5.5431216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2857 0.4952 0.3680 0.3680 0.1256 0.0719 free energy = -0.774173377981E+03 energy without entropy= -0.774132641985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 146.4088: real time 146.4222 CHARGE: cpu time 0.7235: real time 0.7236 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 147.2046: real time 147.2182 eigenvalue-minimisations : 3472 total energy-change (2. order) :-0.3373897E+00 (-0.7830323E+01) number of electron 518.9999984 magnetization augmentation part 5.1474734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3445 0.4686 0.4686 0.4650 0.4650 0.1271 0.0723 free energy = -0.774510767674E+03 energy without entropy= -0.774536221942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- POTLOK: cpu time 0.0611: real time 0.0611 SETDIJ: cpu time 0.0063: real time 0.0063 EDDAV: cpu time 144.7464: real time 144.7905 CHARGE: cpu time 0.7668: real time 0.7668 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 145.5836: real time 145.6277 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.2689109E+01 (-0.1059420E+01) number of electron 518.9999984 magnetization augmentation part 4.8978170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4538 0.8200 0.8200 0.4765 0.4765 0.3858 0.1253 0.0723 free energy = -0.771821658625E+03 energy without entropy= -0.771791075887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 149.8865: real time 149.9086 CHARGE: cpu time 2.3185: real time 2.3190 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 152.2769: real time 152.2995 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.5286660E+01 (-0.9073842E+00) number of electron 518.9999984 magnetization augmentation part 4.2925535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5524 1.1560 1.1560 0.5334 0.5334 0.4212 0.4212 0.1254 0.0723 free energy = -0.766534999086E+03 energy without entropy= -0.766514937477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- POTLOK: cpu time 0.0635: real time 0.0635 SETDIJ: cpu time 0.0077: real time 0.0077 EDDAV: cpu time 156.3655: real time 156.3863 CHARGE: cpu time 3.6136: real time 3.6139 MIXING: cpu time 0.0135: real time 0.0135 -------------------------------------------- LOOP: cpu time 160.0638: real time 160.0850 eigenvalue-minimisations : 3472 total energy-change (2. order) :-0.1546010E+02 (-0.1198543E+01) number of electron 518.9999959 magnetization augmentation part 2.2159089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5075 1.0426 1.0426 0.6796 0.6796 0.3373 0.3373 0.0723 0.1255 0.2506 free energy = -0.781995099297E+03 energy without entropy= -0.781972434244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- POTLOK: cpu time 0.1730: real time 0.1730 SETDIJ: cpu time 0.0109: real time 0.0109 EDDAV: cpu time 144.1220: real time 144.1371 CHARGE: cpu time 0.6593: real time 0.6593 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 144.9685: real time 144.9836 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.1676060E+02 (-0.2760394E+00) number of electron 518.9999973 magnetization augmentation part 3.1782991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5520 1.2353 1.2353 0.7334 0.7334 0.0723 0.1255 0.3486 0.3486 0.3439 0.3439 free energy = -0.765234501283E+03 energy without entropy= -0.765062971243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 150.4855: real time 150.5015 CHARGE: cpu time 0.5982: real time 0.5983 MIXING: cpu time 0.0038: real time 0.0038 -------------------------------------------- LOOP: cpu time 151.1571: real time 151.1732 eigenvalue-minimisations : 3640 total energy-change (2. order) :-0.7132441E+00 (-0.5793578E+01) number of electron 518.9999989 magnetization augmentation part 4.0392930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5936 1.4354 1.4354 0.7481 0.7481 0.4891 0.4891 0.0723 0.1255 0.3357 0.3255 0.3255 free energy = -0.765947745380E+03 energy without entropy= -0.765930640322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 137.9025: real time 137.9179 CHARGE: cpu time 0.7015: real time 0.7015 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 138.6781: real time 138.6935 eigenvalue-minimisations : 3164 total energy-change (2. order) : 0.3416716E+00 (-0.2077055E+00) number of electron 518.9999989 magnetization augmentation part 3.9199532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6232 1.5207 1.5207 0.7275 0.7275 0.7087 0.7087 0.3409 0.3409 0.0723 0.1255 0.3423 0.3423 free energy = -0.765606073735E+03 energy without entropy= -0.765611911427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 174.0535: real time 174.0720 CHARGE: cpu time 0.6991: real time 0.6992 MIXING: cpu time 0.0041: real time 0.0041 -------------------------------------------- LOOP: cpu time 174.8284: real time 174.8469 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6463890E+00 (-0.5281174E-01) number of electron 518.9999989 magnetization augmentation part 3.8259392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6645 1.6457 1.6457 0.7179 0.7179 0.8836 0.8836 0.5705 0.0723 0.1255 0.3381 0.3381 0.3494 0.3494 free energy = -0.764959684739E+03 energy without entropy= -0.764933937671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 147.7068: real time 147.7244 CHARGE: cpu time 0.6033: real time 0.6036 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 148.3851: real time 148.4029 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4257061E+00 (-0.1244192E-01) number of electron 518.9999988 magnetization augmentation part 3.8323550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 1.7631 1.7631 1.1040 1.1040 0.7208 0.7208 0.6101 0.6101 0.0723 0.1255 0.3374 0.3374 0.3455 0.3455 free energy = -0.764533978599E+03 energy without entropy= -0.764558232362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 129.7278: real time 129.7400 CHARGE: cpu time 0.6039: real time 0.6040 MIXING: cpu time 0.0050: real time 0.0050 -------------------------------------------- LOOP: cpu time 130.4065: real time 130.4187 eigenvalue-minimisations : 3164 total energy-change (2. order) : 0.4219262E+00 (-0.8534560E-02) number of electron 518.9999989 magnetization augmentation part 3.8998735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7594 2.0630 1.6216 1.6216 1.0871 0.7257 0.7257 0.7217 0.7217 0.5331 0.0723 0.1255 0.3381 0.3381 0.3482 0.3482 free energy = -0.764112052404E+03 energy without entropy= -0.764200042446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- POTLOK: cpu time 0.0670: real time 0.0670 SETDIJ: cpu time 0.0079: real time 0.0079 EDDAV: cpu time 159.8789: real time 159.9045 CHARGE: cpu time 0.6699: real time 0.6699 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 160.6282: real time 160.6538 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.1690743E+01 (-0.2197471E+01) number of electron 518.9999959 magnetization augmentation part 1.9793197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 2.0633 1.6895 1.6895 1.1067 0.7246 0.7246 0.7459 0.7459 0.5422 0.3378 0.3378 0.3474 0.3474 0.1255 0.0723 0.0530 free energy = -0.765802794960E+03 energy without entropy= -0.765895266912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- POTLOK: cpu time 0.0643: real time 0.0643 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 165.5252: real time 165.5448 CHARGE: cpu time 0.6917: real time 0.6917 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 166.2928: real time 166.3125 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.1801064E+01 (-0.9159185E+00) number of electron 518.9999976 magnetization augmentation part 3.3781804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 2.0638 1.6820 1.6820 1.1052 0.7245 0.7245 0.7534 0.7534 0.5426 0.3379 0.3379 0.3476 0.3476 0.1255 0.0723 0.0951 0.0951 free energy = -0.764001730976E+03 energy without entropy= -0.763889862262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- POTLOK: cpu time 0.0631: real time 0.0631 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 125.6241: real time 125.6378 CHARGE: cpu time 3.6030: real time 3.6035 MIXING: cpu time 0.0208: real time 0.0208 -------------------------------------------- LOOP: cpu time 129.3178: real time 129.3320 eigenvalue-minimisations : 3220 total energy-change (2. order) :-0.1158357E+00 (-0.5881762E-02) number of electron 518.9999978 magnetization augmentation part 3.1820128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 2.0659 1.7004 1.7004 1.0862 0.7233 0.7233 0.7744 0.7744 0.5575 0.0723 0.1255 0.3477 0.3477 0.3372 0.3372 0.3826 0.3826 0.0931 free energy = -0.764117566651E+03 energy without entropy= -0.763981096029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- POTLOK: cpu time 0.1725: real time 0.1725 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 152.6354: real time 152.6539 CHARGE: cpu time 0.6099: real time 0.6101 MIXING: cpu time 0.0067: real time 0.0067 -------------------------------------------- LOOP: cpu time 153.4362: real time 153.4549 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.1088572E+00 (-0.1702476E-01) number of electron 518.9999982 magnetization augmentation part 3.4714844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7256 2.2503 1.8026 1.8026 0.7233 0.7233 0.9328 0.9328 0.8806 0.6365 0.6365 0.5229 0.3377 0.3377 0.0723 0.1255 0.3484 0.3484 0.2765 0.0959 free energy = -0.764008709422E+03 energy without entropy= -0.763900183106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- POTLOK: cpu time 0.0667: real time 0.0667 SETDIJ: cpu time 0.0072: real time 0.0071 EDDAV: cpu time 162.4028: real time 162.4201 CHARGE: cpu time 0.6012: real time 0.6012 MIXING: cpu time 0.0057: real time 0.0057 -------------------------------------------- LOOP: cpu time 163.0836: real time 163.1008 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1054092E+00 (-0.1202701E-01) number of electron 518.9999978 magnetization augmentation part 3.2016187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7231 2.3252 1.8316 1.8316 0.7241 0.7241 0.9858 0.9858 0.8416 0.7112 0.7112 0.5345 0.3376 0.3376 0.0723 0.1255 0.3503 0.3503 0.2928 0.2928 0.0955 free energy = -0.764114118633E+03 energy without entropy= -0.763963213694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- POTLOK: cpu time 0.0624: real time 0.0624 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 139.5744: real time 139.5921 CHARGE: cpu time 0.6037: real time 0.6040 MIXING: cpu time 0.0058: real time 0.0058 -------------------------------------------- LOOP: cpu time 140.2532: real time 140.2712 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.4319914E-01 (-0.6426001E-03) number of electron 518.9999979 magnetization augmentation part 3.2790478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 2.2919 1.8967 1.8967 0.7247 0.7247 1.0080 1.0080 0.8844 0.8844 0.6205 0.6205 0.4982 0.3375 0.3375 0.0723 0.1255 0.3449 0.3449 0.2867 0.2655 0.0956 free energy = -0.764070919494E+03 energy without entropy= -0.763924522848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- POTLOK: cpu time 0.0626: real time 0.0626 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 161.4466: real time 161.4643 CHARGE: cpu time 0.7428: real time 0.7429 MIXING: cpu time 0.0093: real time 0.0093 -------------------------------------------- LOOP: cpu time 162.2685: real time 162.2863 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.7305178E-01 (-0.1094866E-01) number of electron 518.9999983 magnetization augmentation part 3.5359723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7288 2.2381 1.8947 1.8947 1.0587 1.0587 0.7245 0.7245 0.9951 0.9951 0.6789 0.6789 0.5426 0.3375 0.3375 0.0723 0.1255 0.3461 0.3461 0.3236 0.3236 0.2419 0.0956 free energy = -0.763997867718E+03 energy without entropy= -0.763901650154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 24) --------------------------------------- POTLOK: cpu time 0.0919: real time 0.0919 SETDIJ: cpu time 0.0103: real time 0.0103 EDDAV: cpu time 144.4579: real time 144.4815 CHARGE: cpu time 3.7947: real time 3.7953 MIXING: cpu time 0.0237: real time 0.0237 -------------------------------------------- LOOP: cpu time 148.3785: real time 148.4028 eigenvalue-minimisations : 3500 total energy-change (2. order) : 0.3932920E-02 (-0.5104025E-03) number of electron 518.9999985 magnetization augmentation part 3.6731647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7421 2.2057 1.8851 1.8851 1.1761 1.1761 1.1188 1.1188 0.7241 0.7241 0.6984 0.6984 0.4856 0.4856 0.3375 0.3375 0.0723 0.1255 0.4726 0.3462 0.3462 0.3062 0.2479 0.0956 free energy = -0.763993934798E+03 energy without entropy= -0.763949770673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 25) --------------------------------------- POTLOK: cpu time 0.1797: real time 0.1798 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 151.3919: real time 151.4105 CHARGE: cpu time 0.7205: real time 0.7206 MIXING: cpu time 0.0068: real time 0.0068 -------------------------------------------- LOOP: cpu time 152.3108: real time 152.3295 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4542034E-02 (-0.3791532E-03) number of electron 518.9999984 magnetization augmentation part 3.6110648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7948 2.3871 1.9619 1.9619 1.4131 1.4131 1.3055 1.3055 0.7241 0.7241 0.7551 0.7551 0.6150 0.5524 0.4919 0.4919 0.3375 0.3375 0.0723 0.1255 0.3466 0.3466 0.3081 0.2468 0.0956 free energy = -0.763998476832E+03 energy without entropy= -0.763932580412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 26) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0629 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 147.1220: real time 147.1356 CHARGE: cpu time 0.6048: real time 0.6048 MIXING: cpu time 0.0073: real time 0.0073 -------------------------------------------- LOOP: cpu time 147.8037: real time 147.8175 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1505260E-02 (-0.1385554E-03) number of electron 518.9999985 magnetization augmentation part 3.6661495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 2.3443 2.3443 2.0728 2.0728 1.3345 1.3345 1.0621 0.7242 0.7242 0.7467 0.7467 0.7110 0.7110 0.0723 0.1255 0.3375 0.3375 0.5062 0.4646 0.4646 0.3466 0.3466 0.3077 0.2467 0.0956 free energy = -0.763996971572E+03 energy without entropy= -0.763954142027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 27) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 148.2284: real time 148.2475 CHARGE: cpu time 1.4220: real time 1.4221 MIXING: cpu time 0.0083: real time 0.0083 -------------------------------------------- LOOP: cpu time 149.7301: real time 149.7494 eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2833859E-02 (-0.1436532E-03) number of electron 518.9999986 magnetization augmentation part 3.7206003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 2.4302 2.4302 2.1880 2.1880 1.3691 1.3691 0.7242 0.7242 1.0129 0.7885 0.7885 0.7393 0.7393 0.0723 0.1255 0.3375 0.3375 0.4775 0.4775 0.5284 0.4556 0.3466 0.3466 0.3087 0.2467 0.0956 free energy = -0.763999805431E+03 energy without entropy= -0.763982139780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 28) --------------------------------------- POTLOK: cpu time 0.0659: real time 0.0659 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 135.8878: real time 135.9023 CHARGE: cpu time 0.6038: real time 0.6039 MIXING: cpu time 0.0079: real time 0.0079 -------------------------------------------- LOOP: cpu time 136.5723: real time 136.5868 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.6842696E-03 (-0.4546905E-04) number of electron 518.9999985 magnetization augmentation part 3.7075978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8337 2.3827 2.3827 2.1901 1.8915 1.4831 1.4831 1.1678 0.7242 0.7242 0.9338 0.9338 0.7391 0.7391 0.6361 0.3375 0.3375 0.5257 0.4855 0.4855 0.0723 0.1255 0.3467 0.3467 0.3854 0.3088 0.2467 0.0956 free energy = -0.763999121161E+03 energy without entropy= -0.763975494798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 29) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0640 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 159.3063: real time 159.3297 CHARGE: cpu time 0.6614: real time 0.6615 MIXING: cpu time 0.0100: real time 0.0100 -------------------------------------------- LOOP: cpu time 160.0486: real time 160.0721 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.2499992E-03 (-0.1405324E-04) number of electron 518.9999985 magnetization augmentation part 3.6952130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8523 2.5164 2.5164 1.8253 1.8253 1.6689 1.6689 1.2096 1.2096 0.7242 0.7242 0.9762 0.8652 0.7115 0.7115 0.6424 0.4946 0.4946 0.3375 0.3375 0.0723 0.1255 0.4779 0.3466 0.3466 0.3838 0.3086 0.2467 0.0956 free energy = -0.763998871162E+03 energy without entropy= -0.763969857381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 30) --------------------------------------- POTLOK: cpu time 0.0679: real time 0.0679 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 128.8153: real time 128.8322 CHARGE: cpu time 0.5951: real time 0.5954 MIXING: cpu time 0.0082: real time 0.0082 -------------------------------------------- LOOP: cpu time 129.4936: real time 129.5108 eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.4114691E-03 (-0.5765734E-05) number of electron 518.9999985 magnetization augmentation part 3.6994073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8683 2.5951 2.5951 2.0111 2.0111 1.6801 1.3858 1.3858 1.1922 1.1922 0.7242 0.7242 0.7260 0.7260 0.7693 0.7693 0.6121 0.0723 0.1255 0.3375 0.3375 0.4962 0.4962 0.4946 0.3467 0.3467 0.3762 0.3086 0.2467 0.0956 free energy = -0.763999282631E+03 energy without entropy= -0.763971835273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 31) --------------------------------------- POTLOK: cpu time 0.0645: real time 0.0645 SETDIJ: cpu time 0.0078: real time 0.0078 EDDAV: cpu time 106.5757: real time 106.6010 CHARGE: cpu time 0.6047: real time 0.6048 MIXING: cpu time 0.0087: real time 0.0087 -------------------------------------------- LOOP: cpu time 107.2613: real time 107.2867 eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3361048E-03 (-0.5649223E-05) number of electron 518.9999985 magnetization augmentation part 3.6826393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 2.5897 2.5897 2.1151 1.9213 1.9213 1.5297 1.5297 0.7242 0.7242 1.0957 1.0957 0.7490 0.7490 0.8137 0.7449 0.7449 0.0723 0.1255 0.3375 0.3375 0.5610 0.4878 0.4878 0.4480 0.3466 0.3466 0.3784 0.3085 0.2467 0.0956 free energy = -0.763998946526E+03 energy without entropy= -0.763963496258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 32) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 104.9513: real time 104.9709 CHARGE: cpu time 0.7418: real time 0.7419 MIXING: cpu time 0.0200: real time 0.0200 -------------------------------------------- LOOP: cpu time 105.7826: real time 105.8024 eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.6572009E-04 (-0.3482084E-05) number of electron 518.9999985 magnetization augmentation part 3.6733500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8990 2.7871 2.7871 2.4084 1.9999 1.9999 1.4854 1.4854 1.1738 1.1738 0.7242 0.7242 1.0299 0.8044 0.8044 0.7263 0.7263 0.5925 0.4970 0.4970 0.3375 0.3375 0.0723 0.1255 0.4656 0.3960 0.3467 0.3467 0.3086 0.3630 0.2467 0.0956 free energy = -0.763999012246E+03 energy without entropy= -0.763959300313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 33) --------------------------------------- POTLOK: cpu time 0.0691: real time 0.0691 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 105.4463: real time 105.4576 CHARGE: cpu time 0.6044: real time 0.6045 MIXING: cpu time 0.0094: real time 0.0094 -------------------------------------------- LOOP: cpu time 106.1361: real time 106.1475 eigenvalue-minimisations : 2324 total energy-change (2. order) :-0.7892934E-04 (-0.3304599E-05) number of electron 518.9999985 magnetization augmentation part 3.6743616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 2.7882 2.7882 2.7232 2.1265 2.1265 1.5442 1.5442 1.2507 1.2507 0.7242 0.7242 0.9955 0.8604 0.8604 0.7170 0.7170 0.6530 0.6530 0.0723 0.1255 0.3375 0.3375 0.4988 0.4988 0.4868 0.2467 0.3466 0.3466 0.3085 0.3803 0.3592 0.0956 free energy = -0.763999091176E+03 energy without entropy= -0.763959800557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 34) --------------------------------------- POTLOK: cpu time 0.0655: real time 0.0655 SETDIJ: cpu time 0.0078: real time 0.0078 EDDAV: cpu time 110.2112: real time 110.2250 CHARGE: cpu time 0.6060: real time 0.6060 MIXING: cpu time 0.0111: real time 0.0111 -------------------------------------------- LOOP: cpu time 110.9016: real time 110.9153 eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.1321834E-03 (-0.2496658E-05) number of electron 518.9999985 magnetization augmentation part 3.6756423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 3.1095 2.8381 2.8381 2.2189 2.2189 1.6084 1.6084 1.2835 1.2835 0.7242 0.7242 0.9111 0.9111 0.8226 0.7935 0.7935 0.7201 0.7201 0.6121 0.0723 0.1255 0.3375 0.3375 0.4970 0.4970 0.4797 0.2467 0.3466 0.3466 0.3085 0.3814 0.3562 0.0956 free energy = -0.763999223359E+03 energy without entropy= -0.763960606887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 35) --------------------------------------- POTLOK: cpu time 0.1271: real time 0.1271 SETDIJ: cpu time 0.0315: real time 0.0315 EDDAV: cpu time 107.3812: real time 107.4041 CHARGE: cpu time 0.5996: real time 0.5996 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 108.1493: real time 108.1723 eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.1313822E-03 (-0.1946658E-05) number of electron 518.9999985 magnetization augmentation part 3.6760161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 3.9404 2.3762 2.3762 2.2886 2.2886 1.7472 1.7472 1.3029 1.3029 1.1356 1.1356 0.7242 0.7242 0.8830 0.8830 0.7160 0.7160 0.7725 0.6596 0.0723 0.1255 0.3375 0.3375 0.4975 0.4975 0.5591 0.4811 0.2467 0.3466 0.3466 0.3085 0.3811 0.3562 0.0956 free energy = -0.763999354741E+03 energy without entropy= -0.763960836583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 36) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 89.0885: real time 89.0981 CHARGE: cpu time 0.5983: real time 0.5983 MIXING: cpu time 0.0102: real time 0.0102 -------------------------------------------- LOOP: cpu time 89.7669: real time 89.7766 eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5329565E-04 (-0.7632274E-06) number of electron 518.9999985 magnetization augmentation part 3.6739654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 4.1821 2.4496 2.4375 2.4375 2.3175 2.3175 1.4328 1.4328 1.2945 1.2945 0.7242 0.7242 0.9386 0.9386 0.9291 0.7681 0.7681 0.7139 0.7139 0.0723 0.1255 0.3375 0.3375 0.5903 0.5903 0.4972 0.4972 0.4805 0.2467 0.3466 0.3466 0.3085 0.3812 0.3563 0.0956 free energy = -0.763999408037E+03 energy without entropy= -0.763959852869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 37) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 104.6219: real time 104.6353 CHARGE: cpu time 3.7543: real time 3.7548 MIXING: cpu time 0.0348: real time 0.0348 -------------------------------------------- LOOP: cpu time 108.4806: real time 108.4945 eigenvalue-minimisations : 1876 total energy-change (2. order) :-0.2173875E-04 (-0.3521514E-06) number of electron 518.9999985 magnetization augmentation part 3.6703495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 4.6188 2.7427 2.7427 2.5030 2.1608 2.1608 1.4456 1.4456 1.2432 1.2432 1.0771 1.0771 0.7242 0.7242 0.9305 0.7887 0.7887 0.7242 0.7242 0.6157 0.6157 0.0723 0.1255 0.3375 0.3375 0.4976 0.4976 0.5186 0.4837 0.2467 0.3466 0.3466 0.3085 0.3812 0.3564 0.0956 free energy = -0.763999429776E+03 energy without entropy= -0.763958167773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 38) --------------------------------------- POTLOK: cpu time 0.1814: real time 0.1815 SETDIJ: cpu time 0.0167: real time 0.0167 EDDAV: cpu time 95.2712: real time 95.2911 CHARGE: cpu time 0.6192: real time 0.6194 MIXING: cpu time 0.0349: real time 0.0349 -------------------------------------------- LOOP: cpu time 96.1233: real time 96.1436 eigenvalue-minimisations : 1820 total energy-change (2. order) :-0.1812085E-04 (-0.3152697E-06) number of electron 518.9999985 magnetization augmentation part 3.6704638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 5.9978 2.7759 2.7759 2.4637 2.0990 2.0990 1.6130 1.6130 1.2143 1.2143 1.2040 1.2040 0.7242 0.7242 0.8549 0.8549 0.8980 0.7208 0.7208 0.7582 0.0723 0.1255 0.3375 0.3375 0.6420 0.4974 0.4974 0.5673 0.4805 0.0956 0.2467 0.3085 0.3466 0.3466 0.3814 0.3564 0.3743 free energy = -0.763999447897E+03 energy without entropy= -0.763958122986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 39) --------------------------------------- POTLOK: cpu time 0.1814: real time 0.1814 SETDIJ: cpu time 0.0121: real time 0.0121 EDDAV: cpu time 91.7289: real time 91.7424 -------------------------------------------- LOOP: cpu time 91.9238: real time 91.9374 eigenvalue-minimisations : 1764 total energy-change (2. order) :-0.9391733E-05 (-0.1493517E-06) number of electron 518.9999985 magnetization augmentation part 3.6704638 magnetization free energy = -0.763999457288E+03 energy without entropy= -0.763958377874E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -64.8176 2 -64.8182 3 -64.8182 4 -67.0359 5 -67.0355 6 -67.0357 7 -67.1990 8 -67.1985 9 -67.1986 10 -66.8791 11 -66.8791 12 -66.8788 13 -66.4470 14 -66.4475 15 -66.4476 16 -67.1375 17 -67.1374 18 -67.1371 19 -67.1821 20 -67.1818 21 -67.1816 22 -66.4122 23 -66.4121 24 -66.4120 25 -65.7039 26 -67.0814 27 -67.3674 28 -67.9361 29 -66.7208 30 -66.3548 31 -67.3229 32 -67.5418 33 -66.0996 34 -66.0988 35 -66.0974 36 -67.3416 37 -67.3414 38 -67.3411 39 -67.2910 40 -67.2903 41 -67.2901 42 -67.0484 43 -67.0482 44 -67.0474 45 -67.0450 46 -67.0435 47 -67.0446 48 -67.2760 49 -67.2757 50 -67.2760 51 -67.2963 52 -67.2959 53 -67.2964 54 -66.5073 55 -66.5071 56 -66.5072 57 -67.6446 58 -67.7514 59 -66.3733 60 -68.3019 61 -67.3435 62 -67.8813 63 -67.2273 64 -65.9446 65 -87.0085 66 -87.0079 67 -87.0167 68 -88.6864 69 -88.6864 70 -88.6860 71 -88.6599 72 -88.6595 73 -88.6597 74 -88.5524 75 -88.5519 76 -88.5516 77 -88.1827 78 -88.1796 79 -88.1822 80 -88.7287 81 -88.7285 82 -88.7288 83 -88.6168 84 -88.6164 85 -88.6169 86 -88.4756 87 -88.4754 88 -88.4755 89 -87.2697 90 -87.2700 91 -87.2700 92 -89.3433 93 -89.3433 94 -89.3434 95 -89.3450 96 -89.3449 97 -89.3450 98 -88.7502 99 -88.7502 100 -88.7500 101 -88.9066 102 -88.9069 103 -88.9070 104 -89.3441 105 -89.3444 106 -89.3442 107 -89.2837 108 -89.2837 109 -89.2838 110 -87.7041 111 -87.7042 112 -87.7043 113 -73.0242 E-fermi : 3.0742 XC(G=0): -7.6857 alpha+bet : -9.1424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -18.9126 2.00000 2 -18.3685 2.00000 3 -17.9232 2.00000 4 -17.6032 2.00000 5 -17.3484 2.00000 6 -17.1826 2.00000 7 -16.6101 2.00000 8 -15.9961 2.00000 9 -15.9519 2.00000 10 -15.7340 2.00000 11 -15.6446 2.00000 12 -15.4391 2.00000 13 -15.3654 2.00000 14 -15.3652 2.00000 15 -15.2509 2.00000 16 -15.1429 2.00000 17 -15.1428 2.00000 18 -15.0871 2.00000 19 -15.0217 2.00000 20 -15.0216 2.00000 21 -14.8683 2.00000 22 -14.8683 2.00000 23 -14.8112 2.00000 24 -14.8112 2.00000 25 -14.4414 2.00000 26 -14.2257 2.00000 27 -14.2256 2.00000 28 -14.2004 2.00000 29 -14.1692 2.00000 30 -14.1691 2.00000 31 -14.1287 2.00000 32 -14.1286 2.00000 33 -13.9391 2.00000 34 -13.9389 2.00000 35 -13.9388 2.00000 36 -13.8342 2.00000 37 -13.8341 2.00000 38 -13.7267 2.00000 39 -13.7265 2.00000 40 -13.5098 2.00000 41 -13.4637 2.00000 42 -13.4637 2.00000 43 -13.2340 2.00000 44 -13.2093 2.00000 45 -13.0403 2.00000 46 -12.9095 2.00000 47 -12.8435 2.00000 48 -12.7870 2.00000 49 -12.7869 2.00000 50 -12.3483 2.00000 51 -12.3464 2.00000 52 -12.2177 2.00000 53 -12.2174 2.00000 54 -12.1897 2.00000 55 -12.0975 2.00000 56 -11.8160 2.00000 57 -11.0711 2.00000 58 -10.7309 2.00000 59 -10.7301 2.00000 60 -10.5752 2.00000 61 -10.1781 2.00000 62 -9.5219 2.00000 63 -8.9936 2.00000 64 -8.7185 2.00000 65 -8.5108 2.00000 66 -8.5108 2.00000 67 -8.4988 2.00000 68 -8.1321 2.00000 69 -8.0873 2.00000 70 -7.9816 2.00000 71 -7.9816 2.00000 72 -7.8260 2.00000 73 -7.8258 2.00000 74 -7.5971 2.00000 75 -7.4979 2.00000 76 -7.4978 2.00000 77 -7.4537 2.00000 78 -7.3918 2.00000 79 -7.3917 2.00000 80 -7.1792 2.00000 81 -6.9017 2.00000 82 -6.9013 2.00000 83 -6.8101 2.00000 84 -6.7460 2.00000 85 -6.7458 2.00000 86 -6.5896 2.00000 87 -6.5895 2.00000 88 -6.3600 2.00000 89 -6.3195 2.00000 90 -6.3192 2.00000 91 -6.1934 2.00000 92 -6.1932 2.00000 93 -6.0853 2.00000 94 -5.9985 2.00000 95 -5.9258 2.00000 96 -5.9257 2.00000 97 -5.7823 2.00000 98 -5.6110 2.00000 99 -5.6108 2.00000 100 -5.5869 2.00000 101 -5.5125 2.00000 102 -5.4182 2.00000 103 -5.2360 2.00000 104 -5.2359 2.00000 105 -5.1308 2.00000 106 -5.0639 2.00000 107 -5.0418 2.00000 108 -5.0408 2.00000 109 -4.9304 2.00000 110 -4.9303 2.00000 111 -4.8622 2.00000 112 -4.7831 2.00000 113 -4.7369 2.00000 114 -4.7368 2.00000 115 -4.6002 2.00000 116 -4.6001 2.00000 117 -4.5549 2.00000 118 -4.5287 2.00000 119 -4.5112 2.00000 120 -4.5112 2.00000 121 -4.3792 2.00000 122 -4.3113 2.00000 123 -4.2730 2.00000 124 -4.2727 2.00000 125 -4.1091 2.00000 126 -4.0976 2.00000 127 -4.0974 2.00000 128 -3.9858 2.00000 129 -3.9425 2.00000 130 -3.9425 2.00000 131 -3.8496 2.00000 132 -3.8495 2.00000 133 -3.7831 2.00000 134 -3.7138 2.00000 135 -3.6911 2.00000 136 -3.6909 2.00000 137 -3.6075 2.00000 138 -3.5616 2.00000 139 -3.5614 2.00000 140 -3.4613 2.00000 141 -3.4397 2.00000 142 -3.4397 2.00000 143 -3.3778 2.00000 144 -3.2528 2.00000 145 -3.2526 2.00000 146 -3.1620 2.00000 147 -3.1619 2.00000 148 -3.0226 2.00000 149 -3.0224 2.00000 150 -2.9667 2.00000 151 -2.9544 2.00000 152 -2.9537 2.00000 153 -2.8627 2.00000 154 -2.7658 2.00000 155 -2.7657 2.00000 156 -2.7082 2.00000 157 -2.7081 2.00000 158 -2.6860 2.00000 159 -2.6190 2.00000 160 -2.6135 2.00000 161 -2.6133 2.00000 162 -2.5285 2.00000 163 -2.5282 2.00000 164 -2.5195 2.00000 165 -2.3733 2.00000 166 -2.3730 2.00000 167 -2.3629 2.00000 168 -2.2465 2.00000 169 -2.2280 2.00000 170 -2.2278 2.00000 171 -2.1905 2.00000 172 -2.1480 2.00000 173 -2.1473 2.00000 174 -2.0712 2.00000 175 -2.0711 2.00000 176 -2.0581 2.00000 177 -1.9039 2.00000 178 -1.8007 2.00000 179 -1.6574 2.00000 180 -1.6571 2.00000 181 -1.6090 2.00000 182 -1.6089 2.00000 183 -1.5356 2.00000 184 -1.5352 2.00000 185 -1.5325 2.00000 186 -1.4055 2.00000 187 -1.4054 2.00000 188 -1.3583 2.00000 189 -1.3283 2.00000 190 -1.2534 2.00000 191 -1.2533 2.00000 192 -1.2079 2.00000 193 -1.1955 2.00000 194 -1.1953 2.00000 195 -1.1080 2.00000 196 -1.1071 2.00000 197 -0.9677 2.00000 198 -0.9454 2.00000 199 -0.9453 2.00000 200 -0.8037 2.00000 201 -0.6984 2.00000 202 -0.6933 2.00000 203 -0.6931 2.00000 204 -0.6326 2.00000 205 -0.6326 2.00000 206 -0.5863 2.00000 207 -0.5554 2.00000 208 -0.5551 2.00000 209 -0.4290 2.00000 210 -0.4289 2.00000 211 -0.3633 2.00000 212 -0.2065 2.00000 213 -0.1632 2.00000 214 -0.1630 2.00000 215 -0.1517 2.00000 216 -0.0917 2.00000 217 0.0238 2.00000 218 0.0242 2.00000 219 0.0845 2.00000 220 0.1352 2.00000 221 0.1356 2.00000 222 0.1522 2.00000 223 0.2135 2.00000 224 0.2137 2.00000 225 0.2732 2.00000 226 0.2833 2.00000 227 0.3676 2.00000 228 0.3879 2.00000 229 0.3880 2.00000 230 0.4935 2.00000 231 0.4938 2.00000 232 0.5497 2.00000 233 0.5760 2.00000 234 0.6587 2.00000 235 0.6590 2.00000 236 0.7335 2.00000 237 0.7398 2.00000 238 0.8468 2.00000 239 0.8471 2.00000 240 0.9687 2.00000 241 0.9690 2.00000 242 1.0757 2.00000 243 1.1685 2.00000 244 1.1689 2.00000 245 1.5129 2.00000 246 1.5135 2.00000 247 1.7575 2.00000 248 1.8768 2.00000 249 1.9612 2.00000 250 1.9613 2.00000 251 2.1064 2.00000 252 2.1070 2.00000 253 2.1878 2.00000 254 2.5339 2.00090 255 2.5342 2.00090 256 2.6847 2.01885 257 2.7253 2.03327 258 2.9638 1.79464 259 2.9695 1.76589 260 2.9696 1.76490 261 3.3971 -0.04481 262 3.4005 -0.04324 263 3.4904 -0.01221 264 3.4906 -0.01218 265 3.5181 -0.00739 266 3.5192 -0.00724 267 3.6713 -0.00020 268 3.6715 -0.00020 269 3.6901 -0.00012 270 3.9402 -0.00000 271 3.9948 -0.00000 272 3.9950 -0.00000 273 4.0657 -0.00000 274 4.1409 -0.00000 275 4.1412 -0.00000 276 4.1703 -0.00000 277 4.2844 -0.00000 278 4.3429 -0.00000 279 4.3450 -0.00000 280 4.3450 -0.00000 281 4.3690 -0.00000 282 4.4149 -0.00000 283 4.4152 -0.00000 284 4.5507 -0.00000 285 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-.759E+03 0.519E+00 0.818E+00 0.760E+03 -.292E-01 -.535E-01 -.103E+01 0.365E-04 0.835E-05 -.544E-02 ----------------------------------------------------------------------------------------------- -.684E-01 0.534E-01 -.329E+02 -.108E-12 -.134E-12 0.909E-12 0.728E-01 -.522E-01 0.324E+02 0.176E-03 0.367E-03 0.471E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -1.22497 2.66572 32.48443 1.167452 -1.451113 -0.108036 1.99558 3.99991 32.48450 0.670191 1.729531 -0.111122 -0.77064 6.12239 32.48453 -1.840435 -0.282869 -0.113672 -1.22358 2.49589 25.97675 2.930001 -1.626162 0.650869 2.14193 4.08649 25.97669 -0.058030 3.351515 0.651046 -0.91831 6.20585 25.97673 -2.873757 -1.724859 0.650358 -1.22557 2.47193 19.77680 3.358915 -1.688025 1.299096 2.16368 4.09675 19.77683 -0.218232 3.752774 1.299856 -0.93810 6.21954 19.77682 -3.142096 -2.064781 1.300043 -1.25668 2.45635 13.54838 3.639440 -1.034188 0.941191 2.19256 4.07738 13.54841 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4.22039 4.55449 9.99548 -0.626283 1.219939 -0.498795 1.32881 1.37770 9.99549 -0.743141 -1.151858 -0.498534 5.52575 0.46192 9.99549 1.369611 -0.067821 -0.498978 5.31953 2.19107 31.03224 0.052706 2.446769 0.977010 2.82610 3.51119 31.03225 -2.144484 -1.180741 0.975114 2.92942 0.69189 31.03226 2.089930 -1.266294 0.974953 5.21124 1.93640 24.62049 -0.361786 3.198767 -0.578161 3.10067 3.54488 24.62050 -2.589425 -1.913281 -0.579475 2.76302 0.91284 24.62050 2.950957 -1.285260 -0.578642 5.21943 1.91920 18.43366 -0.959917 3.003002 -0.942376 3.11151 3.56057 18.43363 -2.120967 -2.332002 -0.942244 2.74400 0.91437 18.43364 3.078952 -0.669311 -0.942186 5.24363 2.01394 12.06877 -0.106538 2.516828 -1.417716 3.01733 3.53414 12.06877 -2.126949 -1.350923 -1.418093 2.81397 0.84601 12.06877 2.233018 -1.165138 -1.417990 -0.89865 5.53190 27.74874 2.688956 1.728480 0.478515 -0.64977 2.84991 27.74874 -2.840426 1.464665 0.478190 1.54845 4.40642 27.74871 0.152581 -3.193383 0.477738 -0.94912 5.47666 21.51178 3.207693 0.744240 -0.698258 -0.57671 2.83384 21.51178 -2.248019 2.406175 -0.697540 1.52584 4.47777 21.51178 -0.959264 -3.151115 -0.697665 -0.93836 5.48210 15.32697 2.540695 1.119060 -1.312464 -0.58685 2.84045 15.32696 -2.239142 1.642070 -1.312839 1.52517 4.46566 15.32696 -0.301262 -2.761074 -1.311970 -0.62230 5.60324 8.58929 0.680849 -0.390878 1.172949 -0.84974 3.05359 8.58930 -0.001476 0.785110 1.172666 1.47205 4.13144 8.58929 -0.679252 -0.394382 1.173057 0.53011 1.78401 38.04892 -0.001314 -0.005508 -0.099739 ----------------------------------------------------------------------------------- total drift: 0.004559 0.001490 -0.019854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -763.9994572884 eV energy without entropy= -763.9583778738 energy(sigma->0) = -763.98576415 d Force = 0.9718764E+02[ 0.627E+02, 0.132E+03] d Energy = 0.1068329E+03-0.965E+01 d Force =-0.8367601E+03[-0.142E+04,-0.249E+03] d Ewald =-0.8383595E+03 0.160E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1143: real time 0.1143 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -106.832925 1 .order -97.187643 -131.647376 -62.727910 (g-gl).g = 0.132E+03 g.g = 0.132E+03 gl.gl = 0.000E+00 g(Force) = 0.132E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 1.41582 (harmonic = 1.91016) maximal distance =0.45462610 next E = -777.734533 (d E =-120.56800) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0460: real time 0.0460 FEWALD: cpu time 0.0036: real time 0.0036 ORTHCH: cpu time 16.2244: real time 16.2265 LOOP+: cpu time 5702.9228: real time 5703.6849 --------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.0674: real time 0.0674 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 128.7824: real time 128.7986 CHARGE: cpu time 3.6133: real time 3.6136 MIXING: cpu time 0.0113: real time 0.0113 -------------------------------------------- LOOP: cpu time 132.4809: real time 132.4974 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6087861E+01 (-0.2686015E+03) number of electron 518.9999943 magnetization augmentation part 4.7334129 magnetization free energy = -0.770087308512E+03 energy without entropy= -0.770119439363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.1751: real time 0.1751 SETDIJ: cpu time 0.0137: real time 0.0137 EDDAV: cpu time 155.0252: real time 155.0440 CHARGE: cpu time 0.5938: real time 0.5938 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 155.8098: real time 155.8286 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.2892614E+02 (-0.3411647E+02) number of electron 518.9999905 magnetization augmentation part 3.4442372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2072 0.2072 free energy = -0.799013445876E+03 energy without entropy= -0.798968718851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0622 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 126.6328: real time 126.6480 CHARGE: cpu time 0.5966: real time 0.5968 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 127.3007: real time 127.3159 eigenvalue-minimisations : 3164 total energy-change (2. order) : 0.2147732E+02 (-0.7187240E+01) number of electron 518.9999942 magnetization augmentation part 5.2287335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5229 0.8889 0.1568 free energy = -0.777536124208E+03 energy without entropy= -0.777557113987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.0632: real time 0.0632 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 170.3885: real time 170.4092 CHARGE: cpu time 3.6201: real time 3.6204 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 174.0884: real time 174.1095 eigenvalue-minimisations : 3500 total energy-change (2. order) : 0.8191673E+00 (-0.3487482E+01) number of electron 518.9999939 magnetization augmentation part 5.2077615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5414 0.1607 0.8611 0.6025 free energy = -0.776716956914E+03 energy without entropy= -0.776775262348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: cpu time 0.1760: real time 0.1760 SETDIJ: cpu time 0.0115: real time 0.0115 EDDAV: cpu time 152.0766: real time 152.0964 CHARGE: cpu time 0.5955: real time 0.5956 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 152.8621: real time 152.8819 eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1396135E+00 (-0.6247072E+01) number of electron 518.9999941 magnetization augmentation part 4.8655098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6882 1.4684 0.9459 0.1492 0.1895 free energy = -0.776856570437E+03 energy without entropy= -0.776729781093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 133.1992: real time 133.2191 CHARGE: cpu time 3.9578: real time 3.9584 MIXING: cpu time 0.0120: real time 0.0120 -------------------------------------------- LOOP: cpu time 137.2392: real time 137.2597 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.2299696E+01 (-0.2901750E+01) number of electron 518.9999942 magnetization augmentation part 4.9910760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 1.7107 0.8576 0.5899 0.1767 0.1484 free energy = -0.774556873974E+03 energy without entropy= -0.774671188950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- POTLOK: cpu time 0.1926: real time 0.1926 SETDIJ: cpu time 0.0122: real time 0.0122 EDDAV: cpu time 148.9820: real time 149.0069 CHARGE: cpu time 0.6009: real time 0.6011 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 149.7904: real time 149.8155 eigenvalue-minimisations : 3500 total energy-change (2. order) :-0.2322363E+01 (-0.3467544E+01) number of electron 518.9999908 magnetization augmentation part 3.0220783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6007 1.7020 0.9209 0.3872 0.3018 0.1463 0.1463 free energy = -0.776879236763E+03 energy without entropy= -0.776835694398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- POTLOK: cpu time 0.0725: real time 0.0725 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 145.5968: real time 145.6173 CHARGE: cpu time 0.6555: real time 0.6556 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 146.3339: real time 146.3545 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2456950E+01 (-0.3103094E+01) number of electron 518.9999942 magnetization augmentation part 4.9001723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5798 1.6127 0.9008 0.5237 0.5237 0.2220 0.1378 0.1378 free energy = -0.774422286648E+03 energy without entropy= -0.774528269472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- POTLOK: cpu time 0.0601: real time 0.0601 SETDIJ: cpu time 0.0063: real time 0.0063 EDDAV: cpu time 153.0477: real time 153.0719 CHARGE: cpu time 0.5866: real time 0.5867 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 153.7037: real time 153.7280 eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1192399E+00 (-0.3639462E-01) number of electron 518.9999941 magnetization augmentation part 4.8934195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 1.2066 1.2066 0.9033 0.9033 0.3769 0.2241 0.1386 0.1386 free energy = -0.774541526588E+03 energy without entropy= -0.774606466831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 156.3584: real time 156.3783 CHARGE: cpu time 0.5998: real time 0.5999 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 157.0310: real time 157.0511 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2720704E+00 (-0.1403285E-01) number of electron 518.9999940 magnetization augmentation part 4.9361280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 1.5844 1.2014 1.2014 1.0735 0.4695 0.4032 0.2235 0.1386 0.1386 free energy = -0.774269456149E+03 energy without entropy= -0.774350449943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 120.1174: real time 120.1319 CHARGE: cpu time 0.6121: real time 0.6123 MIXING: cpu time 0.0047: real time 0.0047 -------------------------------------------- LOOP: cpu time 120.8045: real time 120.8191 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.5563169E+00 (-0.8048966E+00) number of electron 518.9999917 magnetization augmentation part 3.6652521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6839 1.8212 1.0950 1.0950 1.0950 0.6108 0.3180 0.3180 0.2093 0.1383 0.1383 free energy = -0.774825773047E+03 energy without entropy= -0.774708700753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- POTLOK: cpu time 0.0803: real time 0.0803 SETDIJ: cpu time 0.0107: real time 0.0107 EDDAV: cpu time 141.2263: real time 141.2428 CHARGE: cpu time 0.6015: real time 0.6015 MIXING: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 141.9225: real time 141.9390 eigenvalue-minimisations : 3528 total energy-change (2. order) : 0.4871499E+00 (-0.6621737E-01) number of electron 518.9999927 magnetization augmentation part 4.1637401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 2.1805 1.1228 1.1228 1.0667 0.4705 0.4705 0.4235 0.4235 0.2172 0.1384 0.1384 free energy = -0.774338623145E+03 energy without entropy= -0.774172812736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 145.8674: real time 145.8868 CHARGE: cpu time 0.6010: real time 0.6011 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 146.5420: real time 146.5615 eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1391957E+00 (-0.1253440E+00) number of electron 518.9999938 magnetization augmentation part 4.8507164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7209 2.3573 1.2337 1.2337 1.0146 0.6126 0.6126 0.3624 0.3624 0.3678 0.2174 0.1384 0.1384 free energy = -0.774199427444E+03 energy without entropy= -0.774227507293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- POTLOK: cpu time 0.0632: real time 0.0632 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 168.9773: real time 168.9961 CHARGE: cpu time 3.9883: real time 3.9889 MIXING: cpu time 0.0192: real time 0.0194 -------------------------------------------- LOOP: cpu time 173.0548: real time 173.0744 eigenvalue-minimisations : 3668 total energy-change (2. order) :-0.1010531E-01 (-0.7440050E-02) number of electron 518.9999938 magnetization augmentation part 4.7844868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 2.5036 1.2087 1.2087 0.9964 0.9964 0.5180 0.5180 0.4068 0.4068 0.3236 0.2173 0.1384 0.1384 free energy = -0.774209532757E+03 energy without entropy= -0.774217715536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- POTLOK: cpu time 0.1922: real time 0.1922 SETDIJ: cpu time 0.0122: real time 0.0122 EDDAV: cpu time 132.4470: real time 132.4610 CHARGE: cpu time 0.7659: real time 0.7659 MIXING: cpu time 0.0043: real time 0.0043 -------------------------------------------- LOOP: cpu time 133.4217: real time 133.4357 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.2364116E-01 (-0.1710638E-02) number of electron 518.9999940 magnetization augmentation part 4.8914587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 2.4861 1.1214 1.1214 1.0122 1.0122 0.6214 0.6214 0.5006 0.3724 0.3724 0.3385 0.1384 0.1384 0.2175 free energy = -0.774233173913E+03 energy without entropy= -0.774291136867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- POTLOK: cpu time 0.1252: real time 0.1252 SETDIJ: cpu time 0.0123: real time 0.0124 EDDAV: cpu time 163.2404: real time 163.2634 CHARGE: cpu time 0.7077: real time 0.7078 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 164.0902: real time 164.1133 eigenvalue-minimisations : 3640 total energy-change (2. order) : 0.2090887E-01 (-0.5642776E-03) number of electron 518.9999938 magnetization augmentation part 4.8199731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 2.4932 1.3341 1.3341 0.9810 0.9810 0.9387 0.5912 0.5912 0.3799 0.3799 0.4443 0.1384 0.1384 0.2174 0.3141 free energy = -0.774212265039E+03 energy without entropy= -0.774232904796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 126.6934: real time 126.7086 CHARGE: cpu time 0.6899: real time 0.6899 MIXING: cpu time 0.0050: real time 0.0050 -------------------------------------------- LOOP: cpu time 127.4583: real time 127.4735 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.2906835E-02 (-0.1481419E-03) number of electron 518.9999938 magnetization augmentation part 4.8032982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7755 2.5349 1.5171 1.5171 1.0304 1.0304 0.9692 0.5837 0.5837 0.5475 0.5086 0.3863 0.3863 0.1384 0.1384 0.2174 0.3196 free energy = -0.774209358204E+03 energy without entropy= -0.774216124144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- POTLOK: cpu time 0.0620: real time 0.0620 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 148.3285: real time 148.3444 CHARGE: cpu time 0.7007: real time 0.7007 MIXING: cpu time 0.0272: real time 0.0272 -------------------------------------------- LOOP: cpu time 149.1250: real time 149.1409 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.5646743E-02 (-0.1279610E-03) number of electron 518.9999937 magnetization augmentation part 4.7387528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7779 2.5469 1.5699 1.5699 1.0264 1.0264 0.8664 0.8070 0.8070 0.5203 0.5203 0.3840 0.3840 0.1384 0.1384 0.2174 0.3880 0.3143 free energy = -0.774203711462E+03 energy without entropy= -0.774178578005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- POTLOK: cpu time 0.1286: real time 0.1286 SETDIJ: cpu time 0.0088: real time 0.0088 EDDAV: cpu time 137.3089: real time 137.3247 CHARGE: cpu time 0.5956: real time 0.5957 MIXING: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 138.0472: real time 138.0630 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.9469368E-06 (-0.3581734E-04) number of electron 518.9999937 magnetization augmentation part 4.7240613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7805 2.4491 1.5363 1.3187 1.3187 1.0215 1.0215 0.9683 0.9683 0.5366 0.5366 0.1384 0.1384 0.3864 0.3864 0.2174 0.3943 0.3943 0.3171 free energy = -0.774203712409E+03 energy without entropy= -0.774172410470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- POTLOK: cpu time 0.0648: real time 0.0648 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 148.2791: real time 148.2988 CHARGE: cpu time 0.6081: real time 0.6081 MIXING: cpu time 0.0082: real time 0.0082 -------------------------------------------- LOOP: cpu time 148.9667: real time 148.9864 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.2425237E-04 (-0.3065425E-04) number of electron 518.9999937 magnetization augmentation part 4.7288977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8388 2.3353 2.3353 1.4250 1.4250 1.1095 1.1095 0.9516 0.9516 0.7816 0.5596 0.5596 0.3842 0.3842 0.1384 0.1384 0.2174 0.4489 0.3167 0.3658 free energy = -0.774203736661E+03 energy without entropy= -0.774174815121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- POTLOK: cpu time 0.0795: real time 0.0795 SETDIJ: cpu time 0.0096: real time 0.0096 EDDAV: cpu time 143.1312: real time 143.1572 CHARGE: cpu time 0.6030: real time 0.6031 MIXING: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 143.8284: real time 143.8545 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.1184872E-03 (-0.2271096E-04) number of electron 518.9999936 magnetization augmentation part 4.6962352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8396 2.5096 1.9272 1.5955 1.5955 1.1757 1.1757 0.9601 0.9601 0.9071 0.5552 0.5552 0.5115 0.3851 0.3851 0.1384 0.1384 0.2174 0.4158 0.3162 0.3664 free energy = -0.774203855148E+03 energy without entropy= -0.774161266825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 22) --------------------------------------- POTLOK: cpu time 0.0649: real time 0.0649 SETDIJ: cpu time 0.0074: real time 0.0074 EDDAV: cpu time 152.8717: real time 152.8874 CHARGE: cpu time 3.8727: real time 3.8732 MIXING: cpu time 0.0242: real time 0.0242 -------------------------------------------- LOOP: cpu time 156.8409: real time 156.8572 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.9685962E-04 (-0.3225299E-04) number of electron 518.9999936 magnetization augmentation part 4.6987400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8871 2.2637 2.2637 1.9627 1.9627 1.1101 1.1101 0.9947 0.9947 0.8343 0.8343 0.8323 0.5424 0.5424 0.3848 0.3848 0.1384 0.1384 0.2174 0.4338 0.3164 0.3660 free energy = -0.774203758289E+03 energy without entropy= -0.774163420519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 23) --------------------------------------- POTLOK: cpu time 0.1888: real time 0.1888 SETDIJ: cpu time 0.0119: real time 0.0119 EDDAV: cpu time 121.1668: real time 121.1817 CHARGE: cpu time 0.6622: real time 0.6624 MIXING: cpu time 0.0060: real time 0.0060 -------------------------------------------- LOOP: cpu time 122.0358: real time 122.0508 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.9263379E-04 (-0.1397192E-04) number of electron 518.9999936 magnetization augmentation part 4.7148931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8946 2.3091 2.3091 2.0488 2.0488 1.0570 1.0570 1.1325 1.1325 0.9663 0.9663 0.5474 0.5474 0.5903 0.5903 0.3849 0.3849 0.1384 0.1384 0.2174 0.4326 0.3163 0.3661 free energy = -0.774203665655E+03 energy without entropy= -0.774169690965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 24) --------------------------------------- POTLOK: cpu time 0.0821: real time 0.0821 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 146.2429: real time 146.2652 CHARGE: cpu time 0.9969: real time 0.9971 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 147.3396: real time 147.3620 eigenvalue-minimisations : 2856 total energy-change (2. order) :-0.1036413E-03 (-0.3513282E-05) number of electron 518.9999937 magnetization augmentation part 4.7170415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9109 2.3891 2.3891 1.9730 1.9730 1.6729 1.1467 1.0404 1.0404 1.0520 1.0520 0.6769 0.6769 0.5446 0.5446 0.1384 0.1384 0.3849 0.3849 0.2174 0.3164 0.3649 0.4213 0.4130 free energy = -0.774203769296E+03 energy without entropy= -0.774170833272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 25) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 85.0171: real time 85.0289 CHARGE: cpu time 0.5988: real time 0.5989 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 85.6920: real time 85.7038 eigenvalue-minimisations : 1820 total energy-change (2. order) :-0.5518825E-04 (-0.9972006E-06) number of electron 518.9999937 magnetization augmentation part 4.7179530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9333 2.4740 2.4740 2.2541 2.2541 1.6388 1.0590 1.0590 1.1468 1.0950 1.0950 0.6807 0.6670 0.6670 0.5428 0.5428 0.1384 0.1384 0.3849 0.3849 0.2174 0.4349 0.3163 0.3619 0.3710 free energy = -0.774203824484E+03 energy without entropy= -0.774171329042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 26) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 99.5979: real time 99.6114 CHARGE: cpu time 0.6084: real time 0.6084 MIXING: cpu time 0.0079: real time 0.0079 -------------------------------------------- LOOP: cpu time 100.2838: real time 100.2974 eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5423365E-04 (-0.1449060E-05) number of electron 518.9999937 magnetization augmentation part 4.7163612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9761 2.8246 2.8246 2.1442 2.1442 2.0430 1.1726 1.1726 1.0487 1.0487 1.0064 0.8723 0.8723 0.7033 0.7033 0.5445 0.5445 0.1384 0.1384 0.3849 0.3849 0.2174 0.4333 0.3163 0.3671 0.3514 free energy = -0.774203878718E+03 energy without entropy= -0.774170556077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 27) --------------------------------------- POTLOK: cpu time 0.0650: real time 0.0650 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 99.5148: real time 99.5285 CHARGE: cpu time 0.5945: real time 0.5946 MIXING: cpu time 0.0075: real time 0.0075 -------------------------------------------- LOOP: cpu time 100.1891: real time 100.2029 eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1072567E-03 (-0.1560177E-05) number of electron 518.9999936 magnetization augmentation part 4.7112430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 3.0566 2.7246 2.0440 2.0440 2.1565 1.2315 1.2315 1.0523 1.0523 0.9168 0.9168 0.9594 0.6634 0.6634 0.6552 0.5445 0.5445 0.1384 0.1384 0.3849 0.3849 0.2174 0.4341 0.3163 0.3666 0.3503 free energy = -0.774203985975E+03 energy without entropy= -0.774168741978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 28) --------------------------------------- POTLOK: cpu time 0.0672: real time 0.0672 SETDIJ: cpu time 0.0107: real time 0.0107 EDDAV: cpu time 95.5373: real time 95.5488 CHARGE: cpu time 2.7166: real time 2.7169 MIXING: cpu time 0.0077: real time 0.0077 -------------------------------------------- LOOP: cpu time 98.3396: real time 98.3513 eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1267434E-04 (-0.3367786E-06) number of electron 518.9999936 magnetization augmentation part 4.7136358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 3.0538 2.7166 2.2842 2.0334 2.0334 1.2721 1.2721 1.0574 1.0574 0.9116 0.9116 0.9315 0.6334 0.6334 0.6343 0.6343 0.5430 0.5430 0.1384 0.1384 0.3849 0.3849 0.2174 0.4336 0.3163 0.3666 0.3505 free energy = -0.774203998649E+03 energy without entropy= -0.774169746632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 29) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 86.5268: real time 86.5374 CHARGE: cpu time 0.5985: real time 0.5986 MIXING: cpu time 0.0077: real time 0.0077 -------------------------------------------- LOOP: cpu time 87.2036: real time 87.2143 eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1472570E-04 (-0.1138430E-06) number of electron 518.9999936 magnetization augmentation part 4.7144157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 3.6749 2.5501 2.5501 2.0919 2.0919 1.4693 1.4693 1.0416 1.0416 1.0543 1.0543 0.8762 0.8502 0.8502 0.6978 0.6978 0.5441 0.5441 0.3849 0.3849 0.1384 0.1384 0.2174 0.4337 0.3163 0.3713 0.3646 0.3500 free energy = -0.774204013375E+03 energy without entropy= -0.774170073827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 30) --------------------------------------- POTLOK: cpu time 0.0632: real time 0.0632 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 87.7668: real time 87.7830 CHARGE: cpu time 3.8139: real time 3.8149 MIXING: cpu time 0.0283: real time 0.0283 -------------------------------------------- LOOP: cpu time 91.6791: real time 91.6964 eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2648633E-04 (-0.2324481E-06) number of electron 518.9999936 magnetization augmentation part 4.7149219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 4.7208 1.9983 1.9983 2.3673 2.1800 2.1800 1.2433 1.2433 1.0394 1.0394 1.0352 1.0352 1.0234 0.8234 0.8234 0.7206 0.7206 0.5441 0.5441 0.3849 0.3849 0.1384 0.1384 0.2174 0.4338 0.3163 0.3500 0.3684 0.3628 free energy = -0.774204039861E+03 energy without entropy= -0.774170273006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 31) --------------------------------------- POTLOK: cpu time 0.1779: real time 0.1779 SETDIJ: cpu time 0.0162: real time 0.0162 EDDAV: cpu time 90.5397: real time 90.5574 CHARGE: cpu time 0.6015: real time 0.6016 MIXING: cpu time 0.0086: real time 0.0086 -------------------------------------------- LOOP: cpu time 91.3439: real time 91.3617 eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1861381E-04 (-0.2197886E-06) number of electron 518.9999936 magnetization augmentation part 4.7156654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 5.0711 2.5499 2.5499 2.0566 2.0566 1.6314 1.6314 1.0404 1.0404 1.0767 1.0767 1.0650 1.0650 0.9157 0.9157 0.7395 0.7008 0.7008 0.5441 0.5441 0.3849 0.3849 0.1384 0.1384 0.2174 0.4338 0.3163 0.3677 0.3501 0.3618 free energy = -0.774204058475E+03 energy without entropy= -0.774170542010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 32) --------------------------------------- POTLOK: cpu time 0.0632: real time 0.0632 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 94.1350: real time 94.1470 -------------------------------------------- LOOP: cpu time 94.2059: real time 94.2179 eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.4967696E-05 (-0.4636704E-07) number of electron 518.9999936 magnetization augmentation part 4.7156654 magnetization free energy = -0.774204063443E+03 energy without entropy= -0.774170321922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -64.7741 2 -64.7756 3 -64.7742 4 -67.3447 5 -67.3443 6 -67.3446 7 -67.4012 8 -67.4006 9 -67.4007 10 -66.9387 11 -66.9386 12 -66.9383 13 -66.8167 14 -66.8176 15 -66.8172 16 -67.3472 17 -67.3469 18 -67.3466 19 -67.3292 20 -67.3289 21 -67.3287 22 -66.4076 23 -66.4075 24 -66.4073 25 -66.1427 26 -67.2307 27 -67.3614 28 -68.7036 29 -67.1370 30 -66.5837 31 -67.2893 32 -68.0377 33 -66.4457 34 -66.4451 35 -66.4429 36 -67.2171 37 -67.2167 38 -67.2166 39 -67.0515 40 -67.0508 41 -67.0505 42 -66.8865 43 -66.8862 44 -66.8851 45 -67.0445 46 -67.0431 47 -67.0441 48 -67.0647 49 -67.0646 50 -67.0649 51 -67.0610 52 -67.0606 53 -67.0611 54 -66.3404 55 -66.3403 56 -66.3403 57 -68.0794 58 -68.0681 59 -66.6705 60 -69.2036 61 -68.0542 62 -68.1542 63 -67.5961 64 -66.4316 65 -87.0600 66 -87.0593 67 -87.0661 68 -88.6472 69 -88.6472 70 -88.6467 71 -88.5209 72 -88.5203 73 -88.5207 74 -88.3693 75 -88.3686 76 -88.3681 77 -88.1945 78 -88.1913 79 -88.1941 80 -88.6255 81 -88.6255 82 -88.6259 83 -88.4139 84 -88.4135 85 -88.4140 86 -88.3677 87 -88.3673 88 -88.3675 89 -87.3841 90 -87.3842 91 -87.3845 92 -89.3161 93 -89.3161 94 -89.3162 95 -89.2214 96 -89.2214 97 -89.2214 98 -88.5027 99 -88.5026 100 -88.5024 101 -88.9741 102 -88.9743 103 -88.9743 104 -89.2546 105 -89.2548 106 -89.2548 107 -89.1211 108 -89.1210 109 -89.1213 110 -87.5965 111 -87.5966 112 -87.5966 113 -72.8409 E-fermi : 3.2468 XC(G=0): -7.6206 alpha+bet : -9.1424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1389 2.00000 2 -19.4435 2.00000 3 -19.2449 2.00000 4 -19.0449 2.00000 5 -18.8585 2.00000 6 -18.4184 2.00000 7 -17.8788 2.00000 8 -17.5076 2.00000 9 -16.4359 2.00000 10 -16.1999 2.00000 11 -16.1160 2.00000 12 -16.1158 2.00000 13 -15.9572 2.00000 14 -15.8615 2.00000 15 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6.7386 -0.00000 319 6.7390 -0.00000 320 6.8250 -0.00000 321 6.8607 -0.00000 322 6.8608 -0.00000 323 6.8885 -0.00000 324 6.8887 -0.00000 325 6.9416 -0.00000 326 6.9882 -0.00000 327 6.9888 -0.00000 328 7.1187 -0.00000 329 7.1195 -0.00000 330 7.1767 -0.00000 331 7.1771 -0.00000 332 7.3016 -0.00000 333 7.3421 -0.00000 334 7.3427 -0.00000 335 7.4929 -0.00000 336 7.5619 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -23.1398 2.00000 2 -19.4184 2.00000 3 -19.2322 2.00000 4 -19.0375 2.00000 5 -18.8401 2.00000 6 -18.3820 2.00000 7 -17.8736 2.00000 8 -17.4569 2.00000 9 -16.6289 2.00000 10 -16.3765 2.00000 11 -16.2916 2.00000 12 -16.1089 2.00000 13 -16.0801 2.00000 14 -16.0135 2.00000 15 -15.8786 2.00000 16 -15.7636 2.00000 17 -15.7345 2.00000 18 -15.6351 2.00000 19 -15.6206 2.00000 20 -15.4704 2.00000 21 -15.4129 2.00000 22 -15.3869 2.00000 23 -15.1474 2.00000 24 -15.0982 2.00000 25 -15.0889 2.00000 26 -14.7488 2.00000 27 -14.6811 2.00000 28 -14.5434 2.00000 29 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FORHAR: cpu time 0.0688: real time 0.0688 MIXING: cpu time 0.0094: real time 0.0094 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 500.63181 500.63181 500.63181 Ewald 187469.28858187476.18695************ 0.98388 4.54870 2.80922 Hartree194216.53478194222.58479************ 0.83135 3.90201 2.26636 E(xc) -2051.52039 -2051.51903 -2045.89402 0.00204 0.00067 0.00113 Local ************************379305.96752 -1.91213 -8.48294 -5.05408 n-local 821.59693 821.56870 936.19347 -0.02336 -0.00689 0.00654 augment -172.47679 -172.47388 -187.63670 0.00668 0.00366 0.00236 Kinetic 8080.50361 8080.33664 7548.74983 -0.21197 0.01765 -0.08152 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -60.9018487 -61.2621602 -46.7373685 -0.3235054 -0.0171427 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0.385E+00 -.894E+00 0.242E+01 0.108E-04 -.417E-04 0.189E-02 0.169E+02 -.150E+02 0.119E+04 -.173E+02 0.156E+02 -.119E+04 0.582E+00 0.779E+00 0.241E+01 0.289E-04 0.357E-04 0.190E-02 0.455E+01 0.222E+02 0.119E+04 -.482E+01 -.227E+02 -.119E+04 -.966E+00 0.115E+00 0.241E+01 -.447E-04 0.147E-04 0.190E-02 -.491E+00 -.804E+00 -.760E+03 0.518E+00 0.840E+00 0.761E+03 -.276E-01 -.407E-01 -.104E+01 0.316E-05 -.437E-04 -.244E-02 ----------------------------------------------------------------------------------------------- -.847E-01 0.340E-01 0.236E+02 0.110E-12 -.688E-14 0.341E-12 0.811E-01 -.332E-01 -.236E+02 -.216E-04 -.719E-04 -.686E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -1.24069 2.63349 32.46630 3.266173 -0.764579 2.076400 2.03136 4.00220 32.46640 -0.973817 3.205696 2.076662 -0.79071 6.15223 32.46644 -2.295657 -2.445150 2.070023 -1.13077 2.42209 25.96540 1.073558 0.107130 1.887402 2.15944 4.20375 25.96531 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5.36373 2.04836 12.07288 -2.766124 2.101627 -2.350450 2.92746 3.62094 12.07288 -0.436867 -3.446474 -2.350989 2.78374 0.72479 12.07287 3.201978 1.345252 -2.351039 -0.92206 5.66542 27.77849 3.299506 -0.856303 -0.354316 -0.75369 2.76287 27.77849 -0.907785 3.285042 -0.354898 1.67578 4.35994 27.77844 -2.390360 -2.428803 -0.355140 -0.98122 5.60074 21.53453 4.138047 -2.270633 -2.188771 -0.66811 2.74400 21.53453 -0.102965 4.718902 -2.188048 1.64935 4.44354 21.53453 -4.034928 -2.449475 -2.188188 -0.96933 5.60418 15.35245 3.404817 -1.925460 -3.095838 -0.67709 2.75259 15.35244 -0.034878 3.912508 -3.097358 1.64638 4.43143 15.35244 -3.369344 -1.987167 -3.095533 -0.63653 5.62678 8.62322 1.003036 -0.847971 1.047150 -0.86301 3.02950 8.62324 0.233845 1.292566 1.046744 1.49955 4.13201 8.62322 -1.235910 -0.444821 1.046955 0.53009 1.78388 38.04654 -0.000863 -0.004207 -0.098727 ----------------------------------------------------------------------------------- total drift: -0.003645 0.000684 -0.028673 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -774.2040634426 eV energy without entropy= -774.1703219219 energy(sigma->0) = -774.19281627 d Force = 0.7670954E+01[-0.107E+02, 0.261E+02] d Energy = 0.1020461E+02-0.253E+01 d Force =-0.7010902E+03[-0.810E+03,-0.592E+03] d Ewald =-0.6988561E+03-0.223E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0691: real time 0.0691 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0445: real time 0.0445 FEWALD: cpu time 0.0037: real time 0.0037 ORTHCH: cpu time 14.9897: real time 14.9906 LOOP+: cpu time 4412.7140: real time 4413.2965 --------------------------------------- Iteration 4( 1) --------------------------------------- POTLOK: cpu time 0.0676: real time 0.0676 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 106.0791: real time 106.0943 CHARGE: cpu time 0.6806: real time 0.6808 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 106.8362: real time 106.8515 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.7493125E+00 (-0.2331061E+02) number of electron 518.9999955 magnetization augmentation part 4.4910081 magnetization free energy = -0.774953370975E+03 energy without entropy= -0.774939880766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 164.2911: real time 164.3141 CHARGE: cpu time 0.8669: real time 0.8669 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 165.2314: real time 165.2544 eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1320342E+01 (-0.1718188E+01) number of electron 518.9999964 magnetization augmentation part 4.5127101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3625 0.3625 free energy = -0.776273713167E+03 energy without entropy= -0.776319259015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 131.5459: real time 131.5623 CHARGE: cpu time 0.6010: real time 0.6010 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 132.2199: real time 132.2363 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.9625715E+00 (-0.4454059E+01) number of electron 518.9999925 magnetization augmentation part 2.9794183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3618 0.6876 0.0360 free energy = -0.777236284681E+03 energy without entropy= -0.777226451532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 157.1727: real time 157.1912 CHARGE: cpu time 0.7085: real time 0.7086 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 157.9543: real time 157.9729 eigenvalue-minimisations : 3528 total energy-change (2. order) :-0.2830697E+00 (-0.6367055E+01) number of electron 518.9999959 magnetization augmentation part 4.8369653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3265 0.7752 0.1708 0.0333 free energy = -0.777519354380E+03 energy without entropy= -0.777485713123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- POTLOK: cpu time 0.0682: real time 0.0682 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 168.2155: real time 168.2388 CHARGE: cpu time 0.6030: real time 0.6031 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 168.8962: real time 168.9195 eigenvalue-minimisations : 3780 total energy-change (2. order) : 0.1785523E+01 (-0.1968126E+01) number of electron 518.9999962 magnetization augmentation part 4.6712461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3704 0.6476 0.6476 0.1526 0.0340 free energy = -0.775733831268E+03 energy without entropy= -0.775743533472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0680 SETDIJ: cpu time 0.0079: real time 0.0079 EDDAV: cpu time 156.5298: real time 156.5479 CHARGE: cpu time 0.5999: real time 0.5999 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 157.2082: real time 157.2263 eigenvalue-minimisations : 3528 total energy-change (2. order) : 0.2710849E+00 (-0.1305674E+00) number of electron 518.9999961 magnetization augmentation part 4.6394513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4418 0.8205 0.8205 0.3793 0.1547 0.0339 free energy = -0.775462746377E+03 energy without entropy= -0.775526905013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- POTLOK: cpu time 0.0663: real time 0.0663 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 140.8752: real time 140.8897 CHARGE: cpu time 0.6026: real time 0.6027 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 141.5538: real time 141.5683 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.8535095E-01 (-0.3010576E-01) number of electron 518.9999962 magnetization augmentation part 4.6729243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6678 1.4197 1.4197 0.6100 0.0339 0.1544 0.3690 free energy = -0.775377395423E+03 energy without entropy= -0.775467528718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- POTLOK: cpu time 0.0699: real time 0.0699 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 141.9173: real time 141.9379 CHARGE: cpu time 0.6038: real time 0.6040 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 142.6005: real time 142.6214 eigenvalue-minimisations : 3220 total energy-change (2. order) :-0.3615148E+00 (-0.6841116E+00) number of electron 518.9999937 magnetization augmentation part 3.3915393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5946 1.4416 1.4416 0.5765 0.3787 0.0339 0.1508 0.1389 free energy = -0.775738910238E+03 energy without entropy= -0.775604223483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- POTLOK: cpu time 0.0643: real time 0.0643 SETDIJ: cpu time 0.0074: real time 0.0074 EDDAV: cpu time 151.2112: real time 151.2357 CHARGE: cpu time 0.6337: real time 0.6340 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 151.9195: real time 151.9443 eigenvalue-minimisations : 3528 total energy-change (2. order) : 0.4223522E+00 (-0.6263006E-01) number of electron 518.9999948 magnetization augmentation part 3.9422928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5696 1.4839 1.4839 0.5320 0.3753 0.0339 0.1552 0.2464 0.2464 free energy = -0.775316558009E+03 energy without entropy= -0.775218713653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- POTLOK: cpu time 0.0751: real time 0.0751 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 149.3320: real time 149.3519 CHARGE: cpu time 0.7000: real time 0.7002 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 150.1166: real time 150.1367 eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1889896E-01 (-0.2895339E-01) number of electron 518.9999948 magnetization augmentation part 3.8960426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5997 1.5309 1.5309 0.5699 0.5699 0.4274 0.4274 0.0339 0.1536 0.1536 free energy = -0.775335456967E+03 energy without entropy= -0.775210158828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- POTLOK: cpu time 0.0740: real time 0.0740 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 160.9502: real time 160.9762 CHARGE: cpu time 3.7816: real time 3.7824 MIXING: cpu time 0.0150: real time 0.0150 -------------------------------------------- LOOP: cpu time 164.8272: real time 164.8540 eigenvalue-minimisations : 3612 total energy-change (2. order) : 0.1080006E+00 (-0.1765399E-01) number of electron 518.9999951 magnetization augmentation part 4.1329573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6290 1.8253 1.2932 0.8214 0.8214 0.0339 0.4750 0.3554 0.3554 0.1544 0.1544 free energy = -0.775227456385E+03 energy without entropy= -0.775142277273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- POTLOK: cpu time 0.1854: real time 0.1854 SETDIJ: cpu time 0.0115: real time 0.0115 EDDAV: cpu time 131.7316: real time 131.7516 CHARGE: cpu time 2.6546: real time 2.6547 MIXING: cpu time 0.0171: real time 0.0171 -------------------------------------------- LOOP: cpu time 134.6002: real time 134.6203 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.2307054E-01 (-0.3437850E-02) number of electron 518.9999955 magnetization augmentation part 4.2287806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6605 2.1670 1.0686 1.0686 1.0329 0.4633 0.4633 0.0339 0.3577 0.3023 0.1539 0.1539 free energy = -0.775204385840E+03 energy without entropy= -0.775140478737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- POTLOK: cpu time 0.1761: real time 0.1764 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 153.4254: real time 153.4459 CHARGE: cpu time 3.7177: real time 3.7184 MIXING: cpu time 0.0186: real time 0.0186 -------------------------------------------- LOOP: cpu time 157.3492: real time 157.3706 eigenvalue-minimisations : 3556 total energy-change (2. order) : 0.1343071E-01 (-0.6042197E-02) number of electron 518.9999956 magnetization augmentation part 4.3779774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6773 2.1961 1.1330 1.1330 0.9121 0.6888 0.6888 0.0339 0.3791 0.3791 0.2759 0.1539 0.1539 free energy = -0.775190955133E+03 energy without entropy= -0.775174498954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- POTLOK: cpu time 0.1862: real time 0.1862 SETDIJ: cpu time 0.0114: real time 0.0113 EDDAV: cpu time 124.3069: real time 124.3339 CHARGE: cpu time 3.8857: real time 3.8861 MIXING: cpu time 0.0191: real time 0.0191 -------------------------------------------- LOOP: cpu time 128.4093: real time 128.4366 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.6709299E-03 (-0.1175715E-02) number of electron 518.9999957 magnetization augmentation part 4.3977346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7018 2.1753 1.2300 1.2300 1.1809 0.7578 0.7578 0.0339 0.3960 0.3960 0.3782 0.2792 0.1540 0.1540 free energy = -0.775191626063E+03 energy without entropy= -0.775173046330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- POTLOK: cpu time 0.1870: real time 0.1871 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 167.4710: real time 167.4953 CHARGE: cpu time 0.6887: real time 0.6888 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 168.3624: real time 168.3869 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1155636E-03 (-0.2312250E-03) number of electron 518.9999957 magnetization augmentation part 4.4176035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7334 2.1794 1.4090 1.4090 0.9605 0.9237 0.7635 0.7635 0.0339 0.3954 0.3954 0.4484 0.2778 0.1540 0.1540 free energy = -0.775191741626E+03 energy without entropy= -0.775179964341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- POTLOK: cpu time 0.0664: real time 0.0664 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 138.1662: real time 138.1863 CHARGE: cpu time 0.6025: real time 0.6025 MIXING: cpu time 0.0044: real time 0.0044 -------------------------------------------- LOOP: cpu time 138.8461: real time 138.8663 eigenvalue-minimisations : 3500 total energy-change (2. order) : 0.2687455E-03 (-0.1019731E-03) number of electron 518.9999957 magnetization augmentation part 4.4219192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 2.1896 1.6541 1.6541 0.9799 0.9799 0.9237 0.6999 0.6999 0.0339 0.3970 0.3970 0.4045 0.2781 0.1540 0.1540 free energy = -0.775191472881E+03 energy without entropy= -0.775180588389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 17) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 167.5076: real time 167.5356 CHARGE: cpu time 0.6308: real time 0.6309 MIXING: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 168.2120: real time 168.2400 eigenvalue-minimisations : 3640 total energy-change (2. order) : 0.1519425E-03 (-0.6222980E-04) number of electron 518.9999957 magnetization augmentation part 4.4203485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7890 2.2344 1.8135 1.8135 1.0690 1.0690 1.0255 0.6868 0.6868 0.0339 0.1540 0.1540 0.2780 0.4035 0.4035 0.3991 0.3991 free energy = -0.775191320938E+03 energy without entropy= -0.775180034730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 18) --------------------------------------- POTLOK: cpu time 0.0660: real time 0.0660 SETDIJ: cpu time 0.0074: real time 0.0074 EDDAV: cpu time 127.8843: real time 127.9022 CHARGE: cpu time 2.4026: real time 2.4028 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 130.3647: real time 130.3827 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.3585074E-04 (-0.2549195E-04) number of electron 518.9999957 magnetization augmentation part 4.4205185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 2.2834 1.7852 1.7852 1.0758 1.0758 1.0477 0.7305 0.7305 0.7566 0.0339 0.1540 0.1540 0.4401 0.3958 0.3958 0.2780 0.3566 free energy = -0.775191285088E+03 energy without entropy= -0.775180288276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 19) --------------------------------------- POTLOK: cpu time 0.0653: real time 0.0653 SETDIJ: cpu time 0.0063: real time 0.0063 EDDAV: cpu time 126.8169: real time 126.8333 CHARGE: cpu time 0.6048: real time 0.6049 MIXING: cpu time 0.0060: real time 0.0060 -------------------------------------------- LOOP: cpu time 127.4993: real time 127.5158 eigenvalue-minimisations : 2632 total energy-change (2. order) :-0.1377142E-04 (-0.3813189E-05) number of electron 518.9999957 magnetization augmentation part 4.4234207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8121 2.2803 1.8595 1.8595 1.1312 1.1312 1.0544 0.8056 0.8056 0.7538 0.7538 0.0339 0.1540 0.1540 0.3978 0.3978 0.4120 0.2780 0.3559 free energy = -0.775191298859E+03 energy without entropy= -0.775181038000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 20) --------------------------------------- POTLOK: cpu time 0.0677: real time 0.0677 SETDIJ: cpu time 0.0074: real time 0.0074 EDDAV: cpu time 106.3279: real time 106.3431 -------------------------------------------- LOOP: cpu time 106.4044: real time 106.4195 eigenvalue-minimisations : 2100 total energy-change (2. order) : 0.7434490E-05 (-0.2041550E-05) number of electron 518.9999957 magnetization augmentation part 4.4234207 magnetization free energy = -0.775191291425E+03 energy without entropy= -0.775181012154E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -64.7178 2 -64.7192 3 -64.7182 4 -67.2553 5 -67.2549 6 -67.2552 7 -67.3865 8 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-.794E+00 -.760E+03 0.518E+00 0.833E+00 0.760E+03 -.281E-01 -.441E-01 -.101E+01 0.137E-04 -.128E-03 0.873E-02 ----------------------------------------------------------------------------------------------- -.763E-01 0.408E-01 0.670E+01 0.155E-14 -.403E-12 0.568E-12 0.750E-01 -.381E-01 -.438E+01 -.879E-03 -.161E-02 -.236E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -1.23611 2.64289 32.47159 2.558896 -1.031528 1.196598 2.02092 4.00154 32.47168 -0.389372 2.726274 1.196050 -0.78486 6.14353 32.47171 -2.172847 -1.699196 1.190306 -1.15784 2.44362 25.96871 1.694545 -0.476994 1.412280 2.15433 4.16955 25.96863 -0.436697 1.706530 1.412844 -0.99644 6.17506 25.96869 -1.261772 -1.229978 1.412580 -1.15883 2.41456 19.76327 2.195543 -0.366275 2.303431 2.18000 4.18322 19.76330 -0.780419 2.085699 2.304581 -1.02115 6.19044 19.76329 -1.416711 -1.718260 2.304777 -1.19278 2.40631 13.52259 2.425330 -0.015704 1.814929 2.20391 4.15767 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-0.057122 -0.97185 5.56455 21.52789 3.904529 -1.359496 -1.678472 -0.64145 2.77020 21.52789 -0.775016 4.061390 -1.677632 1.61332 4.45353 21.52789 -3.129149 -2.702978 -1.677831 -0.96029 5.56857 15.34502 3.189820 -1.004489 -2.539764 -0.65077 2.77822 15.34501 -0.724868 3.266024 -2.540830 1.61102 4.44142 15.34501 -2.464429 -2.261613 -2.539384 -0.63238 5.61992 8.61332 0.916997 -0.706908 1.088572 -0.85914 3.03652 8.61334 0.154538 1.147545 1.088194 1.49153 4.13184 8.61332 -1.070815 -0.440852 1.088476 0.53009 1.78392 38.04723 -0.001021 -0.004621 -0.098476 ----------------------------------------------------------------------------------- total drift: -0.002227 0.001141 -0.047403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -775.1912914245 eV energy without entropy= -775.1810121545 energy(sigma->0) = -775.18786500 d Force = 0.1076422E+01[-0.980E+00, 0.313E+01] d Energy = 0.9872280E+00 0.892E-01 d Force = 0.2265629E+03[ 0.217E+03, 0.236E+03] d Ewald = 0.2264823E+03 0.807E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0780: real time 0.0780 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0431: real time 0.0431 FEWALD: cpu time 0.0036: real time 0.0036 ORTHCH: cpu time 10.5223: real time 10.5235 LOOP+: cpu time 3068.0254: real time 3068.4550 --------------------------------------- Iteration 5( 1) --------------------------------------- POTLOK: cpu time 0.1680: real time 0.1680 SETDIJ: cpu time 0.0565: real time 0.0565 EDDAV: cpu time 144.0656: real time 144.0834 CHARGE: cpu time 0.7072: real time 0.7072 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 144.9995: real time 145.0173 eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.8134469E+02 (-0.1490359E+04) number of electron 518.9999970 magnetization augmentation part 5.3820174 magnetization free energy = -0.693846611050E+03 energy without entropy= -0.693859370618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- POTLOK: cpu time 0.0714: real time 0.0714 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 118.2550: real time 118.2691 CHARGE: cpu time 4.0354: real time 4.0361 MIXING: cpu time 0.0100: real time 0.0100 -------------------------------------------- LOOP: cpu time 122.3782: real time 122.3930 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1154767E+03 (-0.1485045E+03) number of electron 518.9999905 magnetization augmentation part 6.0555606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6365 0.6365 free energy = -0.809323278134E+03 energy without entropy= -0.809324875133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- POTLOK: cpu time 0.1912: real time 0.1912 SETDIJ: cpu time 0.0128: real time 0.0128 EDDAV: cpu time 126.4109: real time 126.4269 CHARGE: cpu time 0.6508: real time 0.6509 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 127.2680: real time 127.2840 eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.5831173E+01 (-0.5231738E+02) number of electron 518.9999958 magnetization augmentation part 6.8645340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5441 0.5441 0.5441 free energy = -0.815154451346E+03 energy without entropy= -0.815106195462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- POTLOK: cpu time 0.0635: real time 0.0635 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 188.4434: real time 188.4678 CHARGE: cpu time 2.7042: real time 2.7046 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 191.2214: real time 191.2462 eigenvalue-minimisations : 4592 total energy-change (2. order) :-0.1129109E+03 (-0.1475280E+03) number of electron 518.9999982 magnetization augmentation part 3.1730067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4132 0.5550 0.5550 0.1296 free energy = -0.928065323619E+03 energy without entropy= -0.928009592067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- POTLOK: cpu time 0.0815: real time 0.0815 SETDIJ: cpu time 0.0078: real time 0.0078 EDDAV: cpu time 165.4065: real time 165.4282 CHARGE: cpu time 1.0262: real time 1.0266 MIXING: cpu time 0.0104: real time 0.0104 -------------------------------------------- LOOP: cpu time 166.5323: real time 166.5544 eigenvalue-minimisations : 4200 total energy-change (2. order) : 0.1616210E+03 (-0.1360416E+03) number of electron 518.9999951 magnetization augmentation part 6.5355622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3902 0.5770 0.4442 0.4442 0.0952 free energy = -0.766444327939E+03 energy without entropy= -0.766387198670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- POTLOK: cpu time 0.1790: real time 0.1790 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 145.0254: real time 145.0436 CHARGE: cpu time 0.6811: real time 0.6811 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 145.9006: real time 145.9188 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1842265E+01 (-0.4341799E+02) number of electron 518.9999950 magnetization augmentation part 7.1388115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3854 0.5665 0.5665 0.5207 0.0930 0.1802 free energy = -0.768286592658E+03 energy without entropy= -0.768341852388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- POTLOK: cpu time 0.0647: real time 0.0647 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 132.5902: real time 132.6084 CHARGE: cpu time 0.6552: real time 0.6553 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 133.3199: real time 133.3381 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.7809743E+01 (-0.4134435E+01) number of electron 518.9999950 magnetization augmentation part 6.9233375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4623 0.7890 0.7890 0.4732 0.3149 0.3149 0.0927 free energy = -0.760476849342E+03 energy without entropy= -0.760457858671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- POTLOK: cpu time 0.0700: real time 0.0703 SETDIJ: cpu time 0.0152: real time 0.0152 EDDAV: cpu time 130.1170: real time 130.1314 CHARGE: cpu time 1.5782: real time 1.5783 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 131.7834: real time 131.7981 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.1087755E+01 (-0.3964652E+01) number of electron 518.9999961 magnetization augmentation part 6.1116876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4789 0.9571 0.9571 0.4540 0.4540 0.0930 0.2185 0.2185 free energy = -0.759389093863E+03 energy without entropy= -0.759350164612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 144.8996: real time 144.9191 CHARGE: cpu time 0.6034: real time 0.6034 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 145.5756: real time 145.5951 eigenvalue-minimisations : 3528 total energy-change (2. order) :-0.3200959E-01 (-0.5166034E+01) number of electron 518.9999917 magnetization augmentation part 4.8236722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4949 1.0989 1.0989 0.5043 0.5043 0.2373 0.2373 0.0928 0.1853 free energy = -0.759421103454E+03 energy without entropy= -0.759362840981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 141.3642: real time 141.3850 CHARGE: cpu time 0.8350: real time 0.8350 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 142.2724: real time 142.2932 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.2267521E+01 (-0.3259397E+02) number of electron 518.9999959 magnetization augmentation part 6.0523388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5338 1.2657 1.2657 0.5585 0.5585 0.3893 0.2527 0.2527 0.0928 0.1679 free energy = -0.761688623989E+03 energy without entropy= -0.761699053820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 11) --------------------------------------- POTLOK: cpu time 0.0647: real time 0.0647 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 135.3027: real time 135.3210 CHARGE: cpu time 2.8025: real time 2.8030 MIXING: cpu time 0.0034: real time 0.0034 -------------------------------------------- LOOP: cpu time 138.1801: real time 138.1989 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.2090569E+00 (-0.7231006E+00) number of electron 518.9999960 magnetization augmentation part 6.0798461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5701 1.4098 1.4098 0.5625 0.5625 0.5099 0.5099 0.2343 0.2343 0.0928 0.1752 free energy = -0.761897680848E+03 energy without entropy= -0.761876808563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 12) --------------------------------------- POTLOK: cpu time 0.0620: real time 0.0620 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 138.0759: real time 138.0956 CHARGE: cpu time 0.6747: real time 0.6747 MIXING: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 138.8228: real time 138.8426 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.3184297E+00 (-0.2456796E+00) number of electron 518.9999962 magnetization augmentation part 5.9657018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5807 1.4707 1.4707 0.6317 0.6317 0.5498 0.5498 0.3335 0.2422 0.2422 0.0928 0.1725 free energy = -0.762216110547E+03 energy without entropy= -0.762195887378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 13) --------------------------------------- POTLOK: cpu time 0.0668: real time 0.0668 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 125.6380: real time 125.6533 CHARGE: cpu time 0.6791: real time 0.6791 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 126.3944: real time 126.4097 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2978392E+00 (-0.7439715E-01) number of electron 518.9999962 magnetization augmentation part 5.9868122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6501 1.5429 1.5429 0.9715 0.9715 0.5543 0.5543 0.4976 0.4223 0.2388 0.2388 0.0928 0.1738 free energy = -0.761918271358E+03 energy without entropy= -0.761890065593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 14) --------------------------------------- POTLOK: cpu time 0.0626: real time 0.0626 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 143.1943: real time 143.2117 CHARGE: cpu time 0.6040: real time 0.6041 MIXING: cpu time 0.0043: real time 0.0043 -------------------------------------------- LOOP: cpu time 143.8722: real time 143.8896 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.7345970E+00 (-0.5249536E+00) number of electron 518.9999958 magnetization augmentation part 6.1936145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 1.6240 1.6240 0.9105 0.9105 0.5588 0.5588 0.6358 0.3908 0.3908 0.0928 0.2387 0.2387 0.1737 free energy = -0.761183674327E+03 energy without entropy= -0.761097479248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 15) --------------------------------------- POTLOK: cpu time 0.0635: real time 0.0635 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 121.5003: real time 121.5158 CHARGE: cpu time 3.9832: real time 3.9838 MIXING: cpu time 0.0203: real time 0.0203 -------------------------------------------- LOOP: cpu time 125.5742: real time 125.5903 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.1586686E+01 (-0.2739607E+00) number of electron 518.9999960 magnetization augmentation part 6.0184790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 1.5692 1.5692 1.1279 1.1279 0.5586 0.5586 0.6430 0.6430 0.3478 0.3478 0.0928 0.2387 0.2387 0.1738 free energy = -0.759596988426E+03 energy without entropy= -0.759485162886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 16) --------------------------------------- POTLOK: cpu time 0.1913: real time 0.1913 SETDIJ: cpu time 0.0121: real time 0.0121 EDDAV: cpu time 142.2765: real time 142.2940 CHARGE: cpu time 0.6030: real time 0.6030 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 143.0878: real time 143.1053 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.1052976E+01 (-0.3717014E-01) number of electron 518.9999959 magnetization augmentation part 6.0377823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6643 1.5952 1.5952 1.1660 1.1660 0.6967 0.6967 0.5541 0.5541 0.5031 0.0928 0.1738 0.2387 0.2387 0.3464 0.3464 free energy = -0.758544012347E+03 energy without entropy= -0.758424639744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 17) --------------------------------------- POTLOK: cpu time 0.0726: real time 0.0727 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 136.0382: real time 136.0590 CHARGE: cpu time 3.8759: real time 3.8769 MIXING: cpu time 0.0212: real time 0.0212 -------------------------------------------- LOOP: cpu time 140.0144: real time 140.0362 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4724773E+00 (-0.1308947E+00) number of electron 518.9999956 magnetization augmentation part 6.1576602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.5402 1.5402 1.5715 1.5715 0.8404 0.8404 0.5531 0.5531 0.6207 0.0928 0.3571 0.1738 0.2384 0.2384 0.2838 0.2838 free energy = -0.758071535030E+03 energy without entropy= -0.757945827529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 18) --------------------------------------- POTLOK: cpu time 0.1848: real time 0.1848 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 135.7440: real time 135.7624 CHARGE: cpu time 0.6080: real time 0.6081 MIXING: cpu time 0.0053: real time 0.0053 -------------------------------------------- LOOP: cpu time 136.5536: real time 136.5722 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.1214793E+01 (-0.8952602E-01) number of electron 518.9999957 magnetization augmentation part 6.0634486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7413 1.7394 1.7394 1.5920 1.5920 0.9449 0.9449 0.5551 0.5551 0.6444 0.6444 0.0928 0.1738 0.2385 0.2385 0.3053 0.3053 0.2964 free energy = -0.756856741968E+03 energy without entropy= -0.756725001405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 19) --------------------------------------- POTLOK: cpu time 0.0755: real time 0.0755 SETDIJ: cpu time 0.0160: real time 0.0160 EDDAV: cpu time 136.3877: real time 136.4055 CHARGE: cpu time 0.6027: real time 0.6028 MIXING: cpu time 0.0059: real time 0.0059 -------------------------------------------- LOOP: cpu time 137.0878: real time 137.1056 eigenvalue-minimisations : 3108 total energy-change (2. order) : 0.8968555E+00 (-0.1984824E-01) number of electron 518.9999956 magnetization augmentation part 6.1095390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7950 2.1195 2.1195 1.5706 1.5706 1.0424 1.0424 0.7470 0.7470 0.5555 0.5555 0.5888 0.0928 0.1738 0.2385 0.2385 0.3414 0.2836 0.2836 free energy = -0.755959886494E+03 energy without entropy= -0.755838728256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 20) --------------------------------------- POTLOK: cpu time 0.0675: real time 0.0675 SETDIJ: cpu time 0.0094: real time 0.0094 EDDAV: cpu time 140.1437: real time 140.1631 CHARGE: cpu time 0.6047: real time 0.6049 MIXING: cpu time 0.0053: real time 0.0053 -------------------------------------------- LOOP: cpu time 140.8305: real time 140.8502 eigenvalue-minimisations : 3108 total energy-change (2. order) : 0.1025185E+01 (-0.6762796E-01) number of electron 518.9999958 magnetization augmentation part 5.9917875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 2.3645 2.3645 1.5035 1.5035 1.3188 1.3188 0.7937 0.7937 0.5553 0.5553 0.6299 0.6299 0.0928 0.1738 0.2385 0.2385 0.3362 0.2846 0.2846 free energy = -0.754934701945E+03 energy without entropy= -0.754830696925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 21) --------------------------------------- POTLOK: cpu time 0.0869: real time 0.0869 SETDIJ: cpu time 0.0114: real time 0.0114 EDDAV: cpu time 122.6271: real time 122.6423 CHARGE: cpu time 0.5999: real time 0.5999 MIXING: cpu time 0.0058: real time 0.0058 -------------------------------------------- LOOP: cpu time 123.3311: real time 123.3463 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.9250380E+00 (-0.2384824E-01) number of electron 518.9999956 magnetization augmentation part 6.0282116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8702 2.7581 2.7581 1.5289 1.5289 1.3122 1.3122 0.8378 0.8378 0.5553 0.5553 0.6196 0.6196 0.5299 0.0928 0.1738 0.2385 0.2385 0.3373 0.2843 0.2843 free energy = -0.754009663972E+03 energy without entropy= -0.753885504168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 22) --------------------------------------- POTLOK: cpu time 0.0625: real time 0.0625 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 143.2426: real time 143.2603 CHARGE: cpu time 0.7934: real time 0.7935 MIXING: cpu time 0.0065: real time 0.0065 -------------------------------------------- LOOP: cpu time 144.1121: real time 144.1298 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3793881E+00 (-0.3181304E-01) number of electron 518.9999943 magnetization augmentation part 5.6699463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8128 2.4988 2.4988 1.6215 1.6215 1.2842 1.2842 0.8235 0.8235 0.5553 0.5553 0.6559 0.6559 0.0928 0.3804 0.2385 0.2385 0.1738 0.3185 0.2894 0.2894 0.1685 free energy = -0.753630275835E+03 energy without entropy= -0.753379184984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 23) --------------------------------------- POTLOK: cpu time 0.0616: real time 0.0616 SETDIJ: cpu time 0.0061: real time 0.0061 EDDAV: cpu time 125.2309: real time 125.2450 CHARGE: cpu time 2.1928: real time 2.1930 MIXING: cpu time 0.0247: real time 0.0247 -------------------------------------------- LOOP: cpu time 127.5162: real time 127.5304 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.7240613E+00 (-0.1423550E+01) number of electron 518.9999956 magnetization augmentation part 6.0777625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8114 2.2473 2.2473 1.8096 1.8096 1.2040 1.2040 0.8215 0.8215 0.6711 0.6711 0.5544 0.5544 0.6380 0.4705 0.4705 0.0928 0.1738 0.2385 0.2385 0.3483 0.2816 0.2816 free energy = -0.754354337087E+03 energy without entropy= -0.754229831535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 24) --------------------------------------- POTLOK: cpu time 0.1851: real time 0.1851 SETDIJ: cpu time 0.0130: real time 0.0130 EDDAV: cpu time 139.9410: real time 139.9590 CHARGE: cpu time 1.1675: real time 1.1676 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 141.3165: real time 141.3346 eigenvalue-minimisations : 3472 total energy-change (2. order) :-0.1329810E+00 (-0.1800886E-02) number of electron 518.9999956 magnetization augmentation part 6.0761480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8437 2.2738 2.2738 2.2888 1.5437 1.5437 1.0846 0.9553 0.9553 0.7948 0.7948 0.5546 0.5546 0.6548 0.6548 0.0928 0.4088 0.4088 0.1738 0.2385 0.2385 0.3540 0.2807 0.2807 free energy = -0.754487318082E+03 energy without entropy= -0.754359979869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 25) --------------------------------------- POTLOK: cpu time 0.2159: real time 0.2159 SETDIJ: cpu time 0.0115: real time 0.0115 EDDAV: cpu time 141.1481: real time 141.1653 CHARGE: cpu time 0.6100: real time 0.6101 MIXING: cpu time 0.0073: real time 0.0073 -------------------------------------------- LOOP: cpu time 141.9927: real time 142.0100 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1697404E-01 (-0.4543079E-02) number of electron 518.9999957 magnetization augmentation part 6.0502611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 2.4898 2.4898 2.3410 1.6665 1.6665 1.0748 1.0748 1.0023 0.7834 0.7834 0.7670 0.7670 0.5546 0.5546 0.6120 0.0928 0.4144 0.4144 0.1738 0.2385 0.2385 0.3530 0.2808 0.2808 free energy = -0.754470344037E+03 energy without entropy= -0.754345742830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 26) --------------------------------------- POTLOK: cpu time 0.0761: real time 0.0761 SETDIJ: cpu time 0.0130: real time 0.0130 EDDAV: cpu time 129.7108: real time 129.7268 CHARGE: cpu time 0.6150: real time 0.6151 MIXING: cpu time 0.0094: real time 0.0094 -------------------------------------------- LOOP: cpu time 130.4244: real time 130.4404 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.3784246E-01 (-0.2729183E-02) number of electron 518.9999956 magnetization augmentation part 6.0771586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8926 2.5955 2.5955 2.2753 1.7565 1.7565 1.0775 1.0775 0.9941 0.7883 0.7883 0.8498 0.8498 0.5546 0.5546 0.7063 0.6279 0.0928 0.1738 0.2385 0.2385 0.4047 0.4047 0.3517 0.2808 0.2808 free energy = -0.754508186494E+03 energy without entropy= -0.754383287461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 27) --------------------------------------- POTLOK: cpu time 0.0971: real time 0.0971 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 133.0048: real time 133.0207 CHARGE: cpu time 3.9413: real time 3.9417 MIXING: cpu time 0.0278: real time 0.0278 -------------------------------------------- LOOP: cpu time 137.0827: real time 137.0990 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.9336859E-01 (-0.2714388E-03) number of electron 518.9999956 magnetization augmentation part 6.0716756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 2.5575 2.5575 2.2848 1.9725 1.9725 0.9873 0.9873 0.9726 0.9726 0.9775 0.8171 0.8171 0.8079 0.5546 0.5546 0.6032 0.5317 0.0928 0.4123 0.4123 0.1738 0.2385 0.2385 0.3524 0.2808 0.2808 free energy = -0.754414817906E+03 energy without entropy= -0.754287781849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 28) --------------------------------------- POTLOK: cpu time 0.1900: real time 0.1900 SETDIJ: cpu time 0.0113: real time 0.0122 EDDAV: cpu time 139.2282: real time 139.2493 CHARGE: cpu time 0.6023: real time 0.6025 MIXING: cpu time 0.0079: real time 0.0079 -------------------------------------------- LOOP: cpu time 140.0396: real time 140.0619 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1277542E+00 (-0.4774208E-03) number of electron 518.9999957 magnetization augmentation part 6.0594675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9144 2.3870 2.3870 2.3685 2.2947 2.2947 1.0947 1.0947 1.0005 1.0005 0.9791 0.7907 0.7907 0.5546 0.5546 0.6932 0.6932 0.6215 0.6215 0.0928 0.1738 0.2385 0.2385 0.4055 0.4055 0.3519 0.2808 0.2808 free energy = -0.754287063705E+03 energy without entropy= -0.754159669901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 29) --------------------------------------- POTLOK: cpu time 0.0696: real time 0.0696 SETDIJ: cpu time 0.0097: real time 0.0097 EDDAV: cpu time 136.8467: real time 136.8620 CHARGE: cpu time 1.9546: real time 1.9549 MIXING: cpu time 0.0079: real time 0.0079 -------------------------------------------- LOOP: cpu time 138.8884: real time 138.9040 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.1609151E+00 (-0.3730660E-03) number of electron 518.9999957 magnetization augmentation part 6.0539618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 3.8081 2.4714 2.2925 2.2925 1.5580 1.5580 1.1367 1.1367 1.0608 0.9519 0.9519 0.7596 0.7596 0.7871 0.7871 0.5546 0.5546 0.6184 0.0928 0.5046 0.4090 0.4090 0.1738 0.2385 0.2385 0.3521 0.2808 0.2808 free energy = -0.754126148610E+03 energy without entropy= -0.753999625617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 30) --------------------------------------- POTLOK: cpu time 0.0626: real time 0.0626 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 122.0992: real time 122.1130 CHARGE: cpu time 0.6039: real time 0.6039 MIXING: cpu time 0.0083: real time 0.0083 -------------------------------------------- LOOP: cpu time 122.7809: real time 122.7946 eigenvalue-minimisations : 2940 total energy-change (2. order) : 0.3026940E+00 (-0.1332634E-02) number of electron 518.9999956 magnetization augmentation part 6.0565561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 3.9731 2.2884 2.2884 2.4138 1.5369 1.5369 1.1528 1.1528 1.0763 0.9484 0.9484 0.7597 0.7597 0.5546 0.5546 0.7851 0.7851 0.6183 0.0928 0.5014 0.1738 0.2385 0.2385 0.4093 0.4093 0.3522 0.2808 0.2808 0.0882 free energy = -0.753823454619E+03 energy without entropy= -0.753710243473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 31) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 128.9073: real time 128.9223 CHARGE: cpu time 3.8108: real time 3.8112 MIXING: cpu time 0.0304: real time 0.0304 -------------------------------------------- LOOP: cpu time 132.8180: real time 132.8334 eigenvalue-minimisations : 3108 total energy-change (2. order) :-0.2839486E-01 (-0.6216254E-04) number of electron 518.9999956 magnetization augmentation part 6.0544878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 3.9829 2.2826 2.2826 2.4166 1.5275 1.5275 1.1684 1.1684 1.0810 0.9467 0.9467 0.7607 0.7607 0.7842 0.7842 0.5546 0.5546 0.6180 0.0928 0.4966 0.4097 0.4097 0.3522 0.2385 0.2385 0.1738 0.2808 0.2808 0.0611 0.2015 free energy = -0.753851849484E+03 energy without entropy= -0.753732117907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 32) --------------------------------------- POTLOK: cpu time 0.1854: real time 0.1854 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 117.4378: real time 117.4555 CHARGE: cpu time 0.6052: real time 0.6052 MIXING: cpu time 0.0095: real time 0.0095 -------------------------------------------- LOOP: cpu time 118.2494: real time 118.2672 eigenvalue-minimisations : 2716 total energy-change (2. order) : 0.3032865E-01 (-0.8350934E-05) number of electron 518.9999956 magnetization augmentation part 6.0580268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9045 4.0072 2.4266 2.2845 2.2845 1.5254 1.5254 1.1701 1.1701 1.0767 0.9489 0.9489 0.7641 0.7641 0.7832 0.7832 0.5546 0.5546 0.6187 0.0928 0.4575 0.4575 0.4093 0.4093 0.1738 0.2385 0.2385 0.3520 0.2808 0.2808 0.2289 0.2289 free energy = -0.753821520830E+03 energy without entropy= -0.753709085867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 33) --------------------------------------- POTLOK: cpu time 0.0647: real time 0.0647 SETDIJ: cpu time 0.0078: real time 0.0078 EDDAV: cpu time 91.1041: real time 91.1156 CHARGE: cpu time 0.9346: real time 0.9347 MIXING: cpu time 0.0310: real time 0.0310 -------------------------------------------- LOOP: cpu time 92.1421: real time 92.1537 eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.1230280E-02 (-0.8377753E-06) number of electron 518.9999956 magnetization augmentation part 6.0576183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8777 4.0081 2.4260 2.2844 2.2844 1.5255 1.5255 1.1697 1.1697 1.0768 0.9490 0.9490 0.7640 0.7640 0.7831 0.7831 0.5546 0.5546 0.6187 0.0928 0.4612 0.4612 0.4091 0.4091 0.1738 0.2385 0.2385 0.3520 0.2808 0.2808 0.2159 0.2159 0.0669 free energy = -0.753822751111E+03 energy without entropy= -0.753709962131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 34) --------------------------------------- POTLOK: cpu time 0.1795: real time 0.1796 SETDIJ: cpu time 0.0125: real time 0.0125 EDDAV: cpu time 113.4229: real time 113.4359 CHARGE: cpu time 3.1073: real time 3.1076 MIXING: cpu time 0.0091: real time 0.0091 -------------------------------------------- LOOP: cpu time 116.7314: real time 116.7448 eigenvalue-minimisations : 2156 total energy-change (2. order) :-0.1074915E-01 (-0.1643560E-05) number of electron 518.9999956 magnetization augmentation part 6.0571887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 4.0149 2.4233 2.2853 2.2853 1.5230 1.5230 1.1766 1.1766 1.0808 0.9481 0.9481 0.4509 0.4509 0.7622 0.7622 0.7837 0.7837 0.5546 0.5546 0.6189 0.0928 0.4836 0.4836 0.4085 0.4085 0.1738 0.2385 0.2385 0.3521 0.2808 0.2808 0.4372 0.4372 free energy = -0.753833500260E+03 energy without entropy= -0.753717782204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 35) --------------------------------------- POTLOK: cpu time 0.0728: real time 0.0728 SETDIJ: cpu time 0.0080: real time 0.0080 EDDAV: cpu time 122.1740: real time 122.1925 CHARGE: cpu time 0.6055: real time 0.6056 MIXING: cpu time 0.0098: real time 0.0098 -------------------------------------------- LOOP: cpu time 122.8701: real time 122.8886 eigenvalue-minimisations : 3080 total energy-change (2. order) :-0.1190763E-01 (-0.2042077E-04) number of electron 518.9999956 magnetization augmentation part 6.0576298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 4.1650 2.2794 2.2794 2.4286 1.5565 1.5565 1.0769 1.0769 1.2007 1.2007 1.0575 0.9420 0.9420 0.4237 0.7778 0.7778 0.5546 0.5546 0.7778 0.7778 0.6702 0.6702 0.6210 0.0928 0.5296 0.5296 0.1738 0.2385 0.2385 0.4082 0.4082 0.3521 0.2808 0.2808 free energy = -0.753845407886E+03 energy without entropy= -0.753727246943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 36) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 126.4052: real time 126.4218 CHARGE: cpu time 0.7203: real time 0.7204 MIXING: cpu time 0.0487: real time 0.0488 -------------------------------------------- LOOP: cpu time 127.2438: real time 127.2605 eigenvalue-minimisations : 2940 total energy-change (2. order) : 0.8251148E-01 ( 0.5124140E-03) number of electron 518.9999957 magnetization augmentation part 6.0745467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 4.1075 2.2945 2.2945 2.4382 1.3973 1.3973 1.5646 1.5646 1.2019 1.2019 0.4305 1.0455 0.9411 0.9411 0.7840 0.7840 0.5546 0.5546 0.7093 0.7093 0.7826 0.7826 0.6202 0.0928 0.5414 0.5414 0.1738 0.2385 0.2385 0.4081 0.4081 0.3521 0.2808 0.2808 0.2643 free energy = -0.753762896402E+03 energy without entropy= -0.753678735148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 37) --------------------------------------- POTLOK: cpu time 0.1324: real time 0.1324 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 122.4230: real time 122.4386 CHARGE: cpu time 2.9238: real time 2.9240 MIXING: cpu time 0.0107: real time 0.0107 -------------------------------------------- LOOP: cpu time 125.4971: real time 125.5128 eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.2202182E-01 ( 0.4966313E-04) number of electron 518.9999957 magnetization augmentation part 6.0673203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0099 4.1812 2.4431 2.4431 2.3079 2.3079 2.3986 1.5585 1.5585 1.3303 1.3303 0.4333 1.0183 0.9231 0.9231 0.8420 0.8420 0.7972 0.7972 0.5546 0.5546 0.7661 0.7661 0.6473 0.6473 0.6195 0.0928 0.5303 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.3618 free energy = -0.753784918217E+03 energy without entropy= -0.753687996197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 38) --------------------------------------- POTLOK: cpu time 0.0625: real time 0.0625 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 121.7270: real time 121.7418 CHARGE: cpu time 0.6971: real time 0.6972 MIXING: cpu time 0.0112: real time 0.0112 -------------------------------------------- LOOP: cpu time 122.5046: real time 122.5195 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.7081732E-01 ( 0.2407624E-03) number of electron 518.9999957 magnetization augmentation part 6.0863003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 4.1451 3.2223 3.2223 2.3655 2.3655 2.3726 1.6431 1.6431 1.4120 1.4120 0.9314 0.9314 0.9469 0.9469 0.9885 0.7840 0.7840 0.4336 0.5546 0.5546 0.7684 0.7684 0.6122 0.6122 0.0928 0.6077 0.5346 0.5346 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.3927 free energy = -0.753714100895E+03 energy without entropy= -0.753657680575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 39) --------------------------------------- POTLOK: cpu time 0.0647: real time 0.0647 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 131.2725: real time 131.2894 CHARGE: cpu time 0.7519: real time 0.7520 MIXING: cpu time 0.0113: real time 0.0113 -------------------------------------------- LOOP: cpu time 132.1069: real time 132.1239 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.7668516E-02 (-0.4156309E-04) number of electron 518.9999957 magnetization augmentation part 6.0880951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0369 4.1252 3.4337 3.4337 2.3939 2.3939 2.3908 1.5455 1.5455 1.4212 1.4212 0.4337 0.9345 0.9345 0.9526 0.9526 0.9978 0.7842 0.7842 0.5546 0.5546 0.7779 0.7779 0.0928 0.6117 0.5632 0.5632 0.1738 0.2385 0.2385 0.5373 0.2808 0.2808 0.3521 0.4081 0.4081 0.4749 0.4749 0.1594 free energy = -0.753706432379E+03 energy without entropy= -0.753652587541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 40) --------------------------------------- POTLOK: cpu time 0.0626: real time 0.0626 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 87.8289: real time 87.8369 CHARGE: cpu time 3.6300: real time 3.6302 MIXING: cpu time 0.0386: real time 0.0386 -------------------------------------------- LOOP: cpu time 91.5670: real time 91.5751 eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.2672833E-02 (-0.1445517E-05) number of electron 518.9999957 magnetization augmentation part 6.0866851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 4.1056 3.4459 3.4459 2.3966 2.3966 2.3814 1.5445 1.5445 1.4095 1.4095 0.4337 0.9344 0.9344 0.9536 0.9536 0.9896 0.7845 0.7845 0.5546 0.5546 0.7798 0.7798 0.6131 0.5832 0.5832 0.0928 0.5381 0.1738 0.2385 0.2385 0.2808 0.2808 0.3521 0.4081 0.4081 0.4437 0.4437 0.1230 0.1230 free energy = -0.753709105212E+03 energy without entropy= -0.753653942426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 41) --------------------------------------- POTLOK: cpu time 0.2064: real time 0.2066 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 97.4830: real time 97.4971 CHARGE: cpu time 1.9680: real time 1.9682 MIXING: cpu time 0.0372: real time 0.0373 -------------------------------------------- LOOP: cpu time 99.7064: real time 99.7209 eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.4589267E-01 (-0.2768809E-04) number of electron 518.9999957 magnetization augmentation part 6.0702562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 3.6172 3.6172 3.2066 3.0414 2.4527 2.4527 1.8429 1.8429 0.9192 0.9192 1.2533 1.2533 0.4338 0.9392 0.9392 0.9483 0.9483 0.7887 0.7887 0.8515 0.8515 0.5546 0.5546 0.7289 0.7289 0.6329 0.6329 0.0928 0.6226 0.1738 0.2385 0.2385 0.5332 0.4081 0.4081 0.2808 0.2808 0.3521 0.4596 0.3331 free energy = -0.753754997880E+03 energy without entropy= -0.753673687816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 42) --------------------------------------- POTLOK: cpu time 0.1761: real time 0.1761 SETDIJ: cpu time 0.0152: real time 0.0152 EDDAV: cpu time 128.2960: real time 128.3117 CHARGE: cpu time 2.3113: real time 2.3116 MIXING: cpu time 0.0096: real time 0.0096 -------------------------------------------- LOOP: cpu time 130.8081: real time 130.8242 eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.1181572E+00 ( 0.1979066E-02) number of electron 518.9999957 magnetization augmentation part 6.0484533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 3.4238 3.4238 3.4129 3.0149 2.4513 2.4513 1.9397 1.9397 1.2536 1.2536 1.1802 1.1802 0.4338 0.9316 0.9316 0.9255 0.9255 0.7852 0.7852 0.5546 0.5546 0.7894 0.7894 0.8299 0.8299 0.6631 0.6631 0.6511 0.0928 0.5712 0.5657 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.4031 0.3503 free energy = -0.753873155084E+03 energy without entropy= -0.753750159969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 43) --------------------------------------- POTLOK: cpu time 0.0599: real time 0.0599 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 133.6413: real time 133.6575 CHARGE: cpu time 3.9296: real time 3.9299 MIXING: cpu time 0.0407: real time 0.0408 -------------------------------------------- LOOP: cpu time 137.6783: real time 137.6950 eigenvalue-minimisations : 3080 total energy-change (2. order) :-0.6616019E-01 (-0.2905554E-04) number of electron 518.9999957 magnetization augmentation part 6.0470045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 3.9106 3.9106 3.1120 3.1120 2.4572 2.4572 1.9913 1.9913 1.2870 1.2870 0.4338 1.1702 1.1702 0.9539 0.9539 0.9788 0.7883 0.7883 0.8797 0.8797 0.7883 0.7883 0.5546 0.5546 0.7495 0.7495 0.7414 0.6445 0.6445 0.6198 0.0928 0.5388 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.4362 0.3412 free energy = -0.753939315273E+03 energy without entropy= -0.753813008329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 44) --------------------------------------- POTLOK: cpu time 0.1845: real time 0.1845 SETDIJ: cpu time 0.0125: real time 0.0125 EDDAV: cpu time 117.8683: real time 117.8807 CHARGE: cpu time 0.6019: real time 0.6020 MIXING: cpu time 0.0131: real time 0.0131 -------------------------------------------- LOOP: cpu time 118.6803: real time 118.6928 eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.3578186E+00 (-0.1972446E-02) number of electron 518.9999957 magnetization augmentation part 6.0579114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 4.2837 4.2837 2.7741 2.7741 2.5627 2.5627 2.1594 2.1594 1.2619 1.2619 1.1734 1.1734 0.4338 0.9803 0.9803 0.8221 0.8221 0.9324 0.7843 0.7843 0.8209 0.8209 0.5546 0.5546 0.8187 0.8187 0.6614 0.6614 0.6739 0.6739 0.0928 0.5983 0.5442 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.4288 0.3431 free energy = -0.754297133857E+03 energy without entropy= -0.754168898100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 45) --------------------------------------- POTLOK: cpu time 0.0744: real time 0.0744 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 124.9741: real time 124.9868 CHARGE: cpu time 2.3286: real time 2.3290 MIXING: cpu time 0.0404: real time 0.0404 -------------------------------------------- LOOP: cpu time 127.4239: real time 127.4371 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2088325E+00 (-0.6647931E-03) number of electron 518.9999957 magnetization augmentation part 6.0621493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 4.2818 4.2818 2.7755 2.7755 2.5619 2.5619 2.1592 2.1592 1.2619 1.2619 1.1735 1.1735 0.4338 0.9803 0.9803 0.8219 0.8219 0.7843 0.7843 0.9325 0.8212 0.8212 0.5546 0.5546 0.8188 0.8188 0.6615 0.6615 0.6738 0.6738 0.5983 0.5442 0.0928 0.0037 0.1738 0.2385 0.2385 0.4081 0.4081 0.2808 0.2808 0.3521 0.4288 0.3431 free energy = -0.754505966392E+03 energy without entropy= -0.754377239362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 46) --------------------------------------- POTLOK: cpu time 0.1762: real time 0.1762 SETDIJ: cpu time 0.0134: real time 0.0134 EDDAV: cpu time 131.1818: real time 131.1970 CHARGE: cpu time 0.7317: real time 0.7317 MIXING: cpu time 0.0182: real time 0.0182 -------------------------------------------- LOOP: cpu time 132.1214: real time 132.1366 eigenvalue-minimisations : 3108 total energy-change (2. order) :-0.9660830E-02 (-0.2605356E-04) number of electron 518.9999957 magnetization augmentation part 6.0619137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 6.3301 6.3301 2.6458 2.6458 2.5672 2.5672 1.8868 1.8868 1.4953 1.4953 0.5515 0.5515 1.0718 1.0718 0.9606 0.9606 0.7254 0.7254 0.8838 0.8838 0.7384 0.7384 0.0214 0.0214 0.7808 0.7808 0.0835 0.6552 0.6552 0.1929 0.6437 0.5557 0.5557 0.2790 0.3778 0.3778 0.3442 0.5377 0.5377 0.5125 free energy = -0.754515627222E+03 energy without entropy= -0.754386874074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 47) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 118.5776: real time 118.5933 CHARGE: cpu time 1.3115: real time 1.3118 MIXING: cpu time 0.0123: real time 0.0123 -------------------------------------------- LOOP: cpu time 119.9716: real time 119.9877 eigenvalue-minimisations : 2772 total energy-change (2. order) :-0.4278216E-01 (-0.4873101E-04) number of electron 518.9999957 magnetization augmentation part 6.0605332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 6.7647 6.7647 2.3113 2.3113 2.6098 2.6098 1.8897 1.8897 1.6595 1.6595 0.7417 0.7417 1.0659 1.0659 0.9374 0.9374 0.7383 0.7383 0.8847 0.8847 0.7351 0.7351 0.0080 0.1395 0.1395 0.1053 0.7795 0.7795 0.6499 0.6499 0.2868 0.2868 0.6580 0.5583 0.5583 0.3452 0.3664 0.5499 0.5499 0.5142 0.4342 free energy = -0.754558409382E+03 energy without entropy= -0.754430004427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 48) --------------------------------------- POTLOK: cpu time 0.0617: real time 0.0617 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 98.3037: real time 98.3160 CHARGE: cpu time 0.6574: real time 0.6574 MIXING: cpu time 0.0157: real time 0.0157 -------------------------------------------- LOOP: cpu time 99.0453: real time 99.0576 eigenvalue-minimisations : 2380 total energy-change (2. order) : 0.1195785E-02 (-0.1669786E-05) number of electron 518.9999957 magnetization augmentation part 6.0603923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 6.6991 6.6991 2.2886 2.2886 2.5897 2.5897 1.8859 1.8859 1.6698 1.6698 0.7128 0.7128 1.0704 1.0704 0.9138 0.9138 0.7138 0.7138 0.9016 0.9016 0.7537 0.7537 0.0404 0.0076 0.1596 0.1596 0.0802 0.7777 0.7777 0.6693 0.6693 0.2880 0.2880 0.6619 0.5513 0.5513 0.3392 0.5558 0.5558 0.4996 0.4231 0.4231 free energy = -0.754557213598E+03 energy without entropy= -0.754428821846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 49) --------------------------------------- POTLOK: cpu time 0.0764: real time 0.0764 SETDIJ: cpu time 0.0100: real time 0.0100 EDDAV: cpu time 108.0910: real time 108.1047 CHARGE: cpu time 0.6344: real time 0.6345 MIXING: cpu time 0.0137: real time 0.0137 -------------------------------------------- LOOP: cpu time 108.8255: real time 108.8393 eigenvalue-minimisations : 2492 total energy-change (2. order) : 0.2636400E-01 (-0.1887978E-04) number of electron 518.9999957 magnetization augmentation part 6.0622107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 6.8720 6.8720 2.5807 2.5807 1.4543 2.0490 2.0490 1.9661 1.9661 1.6619 1.6619 0.4715 1.1056 1.1056 0.2390 0.2390 0.7156 0.7156 0.9216 0.9216 0.9057 0.9057 0.7512 0.7512 0.0111 0.0998 0.0998 0.7761 0.7761 0.6795 0.6795 0.6643 0.5346 0.5346 0.3109 0.3109 0.3319 0.4426 0.4426 0.5477 0.5477 0.4377 0.5264 free energy = -0.754530849595E+03 energy without entropy= -0.754402403455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 50) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 105.7158: real time 105.7289 CHARGE: cpu time 0.6672: real time 0.6674 MIXING: cpu time 0.0297: real time 0.0298 -------------------------------------------- LOOP: cpu time 106.4829: real time 106.4962 eigenvalue-minimisations : 2520 total energy-change (2. order) : 0.1234372E-01 (-0.3775203E-05) number of electron 518.9999957 magnetization augmentation part 6.0621459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 6.7875 6.7875 2.5688 2.5688 2.0790 2.0790 1.4016 1.9786 1.9786 1.6418 1.6418 0.4888 1.1047 1.1047 0.7163 0.7163 0.9208 0.9208 0.2195 0.2195 0.0703 0.9009 0.9009 0.0079 0.7512 0.7512 0.1126 0.1126 0.7754 0.7754 0.6800 0.6800 0.3050 0.3050 0.5293 0.5293 0.6610 0.3375 0.4458 0.4458 0.5554 0.5554 0.4377 0.5264 free energy = -0.754518505879E+03 energy without entropy= -0.754390057205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 51) --------------------------------------- POTLOK: cpu time 0.1762: real time 0.1762 SETDIJ: cpu time 0.0109: real time 0.0109 EDDAV: cpu time 113.0380: real time 113.0521 CHARGE: cpu time 0.6617: real time 0.6619 MIXING: cpu time 0.0146: real time 0.0146 -------------------------------------------- LOOP: cpu time 113.9014: real time 113.9157 eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.1191486E-01 (-0.1993076E-05) number of electron 518.9999957 magnetization augmentation part 6.0623131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 6.5149 6.5149 2.3865 2.3865 1.8253 1.8253 1.9133 1.9133 0.9749 0.9749 1.5306 1.2627 1.2627 1.0481 1.0481 0.1021 0.1021 0.4004 0.4004 1.0223 1.0223 0.0022 0.8063 0.8063 0.1006 0.9045 0.7463 0.7463 0.7736 0.6709 0.6709 0.2390 0.2390 0.5907 0.5907 0.5509 0.4221 0.4221 0.3858 0.4450 free energy = -0.754530420742E+03 energy without entropy= -0.754401946607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 52) --------------------------------------- POTLOK: cpu time 0.0619: real time 0.0619 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 118.0558: real time 118.0788 CHARGE: cpu time 0.5667: real time 0.5667 MIXING: cpu time 0.0134: real time 0.0134 -------------------------------------------- LOOP: cpu time 118.7047: real time 118.7277 eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1090353E+00 (-0.1707990E-03) number of electron 518.9999957 magnetization augmentation part 6.0577199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 5.8396 5.8396 3.5319 2.4869 2.4869 1.7350 1.7350 1.9238 1.9238 1.8489 0.6405 0.6405 1.1160 1.1160 1.0696 1.0696 0.9972 0.9972 0.8357 0.8357 0.1501 0.1501 0.0154 0.0416 0.9140 0.7656 0.7656 0.2355 0.2355 0.4823 0.4823 0.6653 0.6653 0.7563 0.4092 0.4092 0.4097 0.6489 0.6489 0.5827 0.5298 free energy = -0.754421385471E+03 energy without entropy= -0.754293481764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 53) --------------------------------------- POTLOK: cpu time 0.0656: real time 0.0656 SETDIJ: cpu time 0.0091: real time 0.0091 EDDAV: cpu time 114.2812: real time 114.2954 CHARGE: cpu time 3.0741: real time 3.0749 MIXING: cpu time 0.0129: real time 0.0129 -------------------------------------------- LOOP: cpu time 117.4430: real time 117.4579 eigenvalue-minimisations : 2940 total energy-change (2. order) : 0.2210416E+00 (-0.6324778E-03) number of electron 518.9999957 magnetization augmentation part 6.0536556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1781 6.5512 6.5512 2.5610 2.5610 1.2333 1.2333 2.0585 2.0585 1.8512 1.4526 1.4526 1.3792 1.3792 1.1198 1.1198 0.7880 0.7880 0.9678 0.9678 0.9137 0.9137 0.1908 0.1908 0.9371 0.0132 0.3481 0.3481 0.0879 0.2104 0.2104 0.5874 0.5874 0.7200 0.7200 0.7517 0.4978 0.4978 0.6481 0.6481 0.4084 0.4489 0.5277 free energy = -0.754200343828E+03 energy without entropy= -0.754072615914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 54) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 122.2643: real time 122.2774 CHARGE: cpu time 0.5930: real time 0.5930 MIXING: cpu time 0.0132: real time 0.0132 -------------------------------------------- LOOP: cpu time 122.9412: real time 122.9543 eigenvalue-minimisations : 2996 total energy-change (2. order) : 0.2800243E+00 (-0.1097379E-02) number of electron 518.9999957 magnetization augmentation part 6.0496709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 6.4875 6.4875 2.5879 2.5879 1.3638 1.3638 2.0774 2.0774 1.4139 1.4139 1.8558 1.5130 1.5130 1.1307 1.1307 0.2482 0.2482 0.9119 0.9119 1.0003 1.0003 0.0480 0.0480 0.0228 0.8814 0.8814 0.9436 0.1904 0.3945 0.3945 0.5721 0.5721 0.7073 0.7073 0.7666 0.6395 0.6395 0.5299 0.5299 0.3698 0.4014 0.4336 0.5268 free energy = -0.753920319572E+03 energy without entropy= -0.753793742676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 55) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 116.6429: real time 116.6541 CHARGE: cpu time 0.9040: real time 0.9043 MIXING: cpu time 0.0138: real time 0.0138 -------------------------------------------- LOOP: cpu time 117.6296: real time 117.6411 eigenvalue-minimisations : 3108 total energy-change (2. order) : 0.6504485E-02 (-0.6840947E-04) number of electron 518.9999957 magnetization augmentation part 6.0499447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 6.4845 6.4845 2.5181 2.5181 1.3760 1.3760 2.0736 2.0736 1.8982 1.3964 1.3964 1.5316 1.5316 1.1393 1.1393 0.8798 0.8798 1.0012 1.0012 0.2416 0.2416 0.0960 0.0960 0.0170 0.0170 0.8914 0.8914 0.9616 0.1920 0.3908 0.3908 0.7642 0.7047 0.7047 0.5918 0.5918 0.6331 0.6331 0.5279 0.5279 0.3624 0.4023 0.5258 0.4397 free energy = -0.753913815087E+03 energy without entropy= -0.753787425915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 56) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 114.9997: real time 115.0125 CHARGE: cpu time 0.8723: real time 0.8723 MIXING: cpu time 0.0168: real time 0.0168 -------------------------------------------- LOOP: cpu time 115.9585: real time 115.9714 eigenvalue-minimisations : 2576 total energy-change (2. order) : 0.6769576E-02 (-0.5402163E-05) number of electron 518.9999957 magnetization augmentation part 6.0497738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 4.5462 3.7908 3.7908 2.5018 2.5018 1.7924 1.7924 0.7938 0.7938 1.8529 1.6835 1.6835 1.1074 1.1074 0.1630 0.1630 1.0324 1.0324 0.9695 0.0015 0.0434 0.7624 0.7624 0.7993 0.7993 0.5276 0.5276 0.3594 0.3594 0.2078 0.7760 0.2642 0.6550 0.6550 0.4159 0.4159 0.5774 0.5774 0.4072 0.4861 free energy = -0.753907045511E+03 energy without entropy= -0.753780880543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 57) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 123.3183: real time 123.3350 CHARGE: cpu time 0.7333: real time 0.7333 MIXING: cpu time 0.0127: real time 0.0127 -------------------------------------------- LOOP: cpu time 124.1347: real time 124.1515 eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1344930E+00 ( 0.7460380E-04) number of electron 518.9999957 magnetization augmentation part 6.0634136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 3.7300 3.7300 2.8869 2.4256 2.4256 1.9177 1.9177 1.0240 1.0240 1.8551 1.8551 1.7499 1.2092 1.2092 1.2340 1.2340 0.3723 0.3723 0.0874 0.0874 1.0177 0.0058 0.0403 0.6942 0.6942 0.8011 0.8011 0.7742 0.7742 0.7736 0.1745 0.6470 0.6470 0.2714 0.3601 0.3601 0.5004 0.5004 0.4174 0.4174 0.4871 free energy = -0.753772552485E+03 energy without entropy= -0.753681132993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 58) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0639 SETDIJ: cpu time 0.0086: real time 0.0086 EDDAV: cpu time 117.4741: real time 117.4895 CHARGE: cpu time 0.6783: real time 0.6783 MIXING: cpu time 0.0132: real time 0.0132 -------------------------------------------- LOOP: cpu time 118.2381: real time 118.2535 eigenvalue-minimisations : 2884 total energy-change (2. order) :-0.2789123E-01 ( 0.7171069E-04) number of electron 518.9999957 magnetization augmentation part 6.0555919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 4.4765 4.4765 2.5888 2.1553 2.1553 2.4208 2.4208 1.9518 1.9518 1.5333 1.5333 1.7143 0.8224 0.8224 1.1634 1.1634 0.6814 0.6814 1.0489 0.8326 0.8326 0.1412 0.1412 0.0054 0.0204 0.0795 0.7816 0.7816 0.7884 0.7884 0.7785 0.6726 0.6726 0.1788 0.2600 0.3929 0.3929 0.4975 0.4975 0.4355 0.4355 0.4776 free energy = -0.753800443712E+03 energy without entropy= -0.753693953855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 59) --------------------------------------- POTLOK: cpu time 0.0646: real time 0.0646 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 115.0850: real time 115.0995 CHARGE: cpu time 3.8135: real time 3.8136 MIXING: cpu time 0.0418: real time 0.0418 -------------------------------------------- LOOP: cpu time 119.0121: real time 119.0268 eigenvalue-minimisations : 2828 total energy-change (2. order) :-0.2148520E+00 ( 0.1909073E-02) number of electron 518.9999957 magnetization augmentation part 6.0503742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 5.1315 4.5411 4.5411 2.6450 2.6450 1.9071 1.9071 1.9501 1.9501 1.7569 1.4546 1.4546 0.8098 0.8098 1.3060 1.3060 0.1518 1.0555 0.9062 0.9062 0.6587 0.6587 0.8739 0.8739 0.0452 0.0452 0.0071 0.8283 0.7448 0.7448 0.1418 0.1418 0.6256 0.6256 0.6149 0.6149 0.2449 0.4359 0.4359 0.4811 0.4022 0.4022 0.4253 free energy = -0.754015295692E+03 energy without entropy= -0.753887892005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 60) --------------------------------------- POTLOK: cpu time 0.1869: real time 0.1869 SETDIJ: cpu time 0.0129: real time 0.0129 EDDAV: cpu time 121.6918: real time 121.7072 -------------------------------------------- LOOP: cpu time 121.8927: real time 121.9081 eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.4340592E+00 (-0.2707281E-02) number of electron 518.9999957 magnetization augmentation part 6.0503742 magnetization free energy = -0.754449354909E+03 energy without entropy= -0.754320996730E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.8847 2 -65.8853 3 -65.8865 4 -67.0314 5 -67.0307 6 -67.0313 7 -66.6916 8 -66.6916 9 -66.6922 10 -66.7802 11 -66.7797 12 -66.7796 13 -67.3656 14 -67.3665 15 -67.3658 16 -66.7457 17 -66.7453 18 -66.7451 19 -66.8226 20 -66.8227 21 -66.8229 22 -66.4461 23 -66.4457 24 -66.4454 25 -65.8785 26 -67.7645 27 -68.8502 28 -65.7570 29 -74.2824 30 -66.7531 31 -68.9692 32 -67.6800 33 -67.1927 34 -67.1928 35 -67.1862 36 -66.7309 37 -66.7307 38 -66.7309 39 -66.2907 40 -66.2904 41 -66.2907 42 -66.8517 43 -66.8516 44 -66.8521 45 -67.2272 46 -67.2269 47 -67.2274 48 -66.2548 49 -66.2548 50 -66.2549 51 -66.5453 52 -66.5465 53 -66.5449 54 -66.2642 55 -66.2640 56 -66.2640 57 -68.0853 58 -68.1903 59 -68.8730 60 -65.4660 61 -75.1078 62 -68.0089 63 -69.2512 64 -66.7498 65 -87.1242 66 -87.1213 67 -87.1161 68 -88.1368 69 -88.1368 70 -88.1368 71 -87.6534 72 -87.6535 73 -87.6536 74 -87.7710 75 -87.7711 76 -87.7720 77 -88.4458 78 -88.4430 79 -88.4463 80 -87.7104 81 -87.7108 82 -87.7105 83 -87.7658 84 -87.7663 85 -87.7658 86 -87.8828 87 -87.8834 88 -87.8831 89 -88.4589 90 -88.4573 91 -88.4587 92 -88.7268 93 -88.7267 94 -88.7270 95 -88.4079 96 -88.4081 97 -88.4079 98 -88.5214 99 -88.5212 100 -88.5213 101 -89.0055 102 -89.0058 103 -89.0058 104 -88.4009 105 -88.4006 106 -88.4008 107 -88.5440 108 -88.5444 109 -88.5444 110 -87.8086 111 -87.8084 112 -87.8088 113 -74.1848 E-fermi : 3.2543 XC(G=0): -7.5397 alpha+bet : -9.1424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3757 2.00000 2 -23.8259 2.00000 3 -23.2937 2.00000 4 -21.5179 2.00000 5 -19.5347 2.00000 6 -18.4086 2.00000 7 -17.6972 2.00000 8 -16.7229 2.00000 9 -16.3821 2.00000 10 -16.1454 2.00000 11 -16.0249 2.00000 12 -15.9693 2.00000 13 -15.9285 2.00000 14 -15.9283 2.00000 15 -15.8187 2.00000 16 -15.8140 2.00000 17 -15.8138 2.00000 18 -15.6764 2.00000 19 -15.6761 2.00000 20 -15.6195 2.00000 21 -15.4673 2.00000 22 -15.4672 2.00000 23 -15.2958 2.00000 24 -15.2957 2.00000 25 -15.1306 2.00000 26 -15.1305 2.00000 27 -14.8790 2.00000 28 -14.6291 2.00000 29 -14.6287 2.00000 30 -14.3118 2.00000 31 -14.2102 2.00000 32 -14.1336 2.00000 33 -14.1305 2.00000 34 -14.0067 2.00000 35 -13.8741 2.00000 36 -13.8735 2.00000 37 -13.7153 2.00000 38 -13.7152 2.00000 39 -13.6559 2.00000 40 -13.6554 2.00000 41 -13.5980 2.00000 42 -13.5950 2.00000 43 -13.5724 2.00000 44 -13.5721 2.00000 45 -13.5614 2.00000 46 -13.4945 2.00000 47 -13.4942 2.00000 48 -13.2776 2.00000 49 -13.2613 2.00000 50 -13.2612 2.00000 51 -13.0005 2.00000 52 -12.9743 2.00000 53 -12.9739 2.00000 54 -12.9248 2.00000 55 -12.8767 2.00000 56 -12.8369 2.00000 57 -12.6003 2.00000 58 -12.4929 2.00000 59 -12.3484 2.00000 60 -11.9033 2.00000 61 -11.8997 2.00000 62 -11.8173 2.00000 63 -10.9868 2.00000 64 -10.5699 2.00000 65 -9.3068 2.00000 66 -8.8025 2.00000 67 -8.8021 2.00000 68 -8.3658 2.00000 69 -8.3509 2.00000 70 -8.3509 2.00000 71 -8.3215 2.00000 72 -8.3074 2.00000 73 -8.3071 2.00000 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achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- CHARGE: cpu time 0.7530: real time 0.7530 FORLOC: cpu time 0.0351: real time 0.0351 FORNL : cpu time 16.2615: real time 16.2625 STRESS: cpu time 138.9140: real time 138.9306 FORCOR: cpu time 0.1890: real time 0.1890 FORHAR: cpu time 0.0850: real time 0.0850 MIXING: cpu time 0.0378: real time 0.0378 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 500.63181 500.63181 500.63181 Ewald 188102.47800188110.16189************ 0.98845 3.71545 3.43552 Hartree193960.27911193967.97201************ 0.81461 3.63409 2.76342 E(xc) -2078.07310 -2078.06999 -2070.94360 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1.64649 4.28837 21.48589 -3.083723 -1.920827 0.472694 -0.86355 5.69259 15.26911 3.276977 -1.771022 -0.036444 -0.80655 2.80006 15.26906 -0.107336 3.724555 -0.035648 1.67008 4.29554 15.26912 -3.172831 -1.950643 -0.036244 -0.61190 5.62142 8.70754 -0.344320 -0.911559 1.505880 -0.87063 3.05352 8.70755 0.960111 0.157965 1.507848 1.48258 4.11336 8.70754 -0.617419 0.753174 1.508795 0.53002 1.78354 38.03965 -0.004745 -0.001110 -0.187028 ----------------------------------------------------------------------------------- total drift: -0.004613 -0.000921 -0.167450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -754.4493549093 eV energy without entropy= -754.3209967299 energy(sigma->0) = -754.40656885 d Force =-0.4100314E+02[-0.169E+03, 0.872E+02] d Energy =-0.2074194E+02-0.203E+02 d Force =-0.1889906E+04[-0.251E+04,-0.127E+04] d Ewald =-0.1919222E+04 0.293E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.3406: real time 0.3406 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 20.741937 1 .order 41.003135 -87.229059 169.235330 (g-gl).g = 0.831E+02 g.g = 0.912E+02 gl.gl = 0.132E+03 g(Force) = 0.912E+02 g(Stress)= 0.000E+00 ortho = 0.808E+01 gamma = 0.63158 trial = 0.90549 opt step = 0.41452 (harmonic = 0.30798) maximal distance =0.25203518 next E = -797.100855 (d E = -21.90956) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0649: real time 0.0649 FEWALD: cpu time 0.0038: real time 0.0038 ORTHCH: cpu time 29.8380: real time 29.8412 LOOP+: cpu time 7908.0184: real time 7909.0205 --------------------------------------- Iteration 6( 1) --------------------------------------- POTLOK: cpu time 0.0762: real time 0.0762 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 112.5573: real time 112.5721 CHARGE: cpu time 3.2011: real time 3.2017 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 115.8435: real time 115.8589 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2265377E+02 (-0.4818039E+03) number of electron 518.9999963 magnetization augmentation part 5.2643486 magnetization free energy = -0.776669068886E+03 energy without entropy= -0.776682520559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- POTLOK: cpu time 0.0681: real time 0.0681 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 135.0128: real time 135.0282 CHARGE: cpu time 0.6746: real time 0.6747 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 135.7643: real time 135.7797 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.6564763E+02 (-0.5265542E+02) number of electron 518.9999919 magnetization augmentation part 3.6000330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4536 0.4536 free energy = -0.842316701832E+03 energy without entropy= -0.842307164981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- POTLOK: cpu time 0.0643: real time 0.0643 SETDIJ: cpu time 0.0075: real time 0.0075 EDDAV: cpu time 141.0417: real time 141.0607 CHARGE: cpu time 3.6740: real time 3.6745 MIXING: cpu time 0.0106: real time 0.0106 -------------------------------------------- LOOP: cpu time 144.7980: real time 144.8175 eigenvalue-minimisations : 3640 total energy-change (2. order) :-0.1537194E+03 (-0.1490220E+03) number of electron 519.0000019 magnetization augmentation part 1.6543328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3713 0.5772 0.1655 free energy = -0.996036115052E+03 energy without entropy= -0.995952992089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- POTLOK: cpu time 0.1979: real time 0.1979 SETDIJ: cpu time 0.0144: real time 0.0144 EDDAV: cpu time 148.9695: real time 148.9869 CHARGE: cpu time 3.5790: real time 3.5792 MIXING: cpu time 0.0098: real time 0.0098 -------------------------------------------- LOOP: cpu time 152.7707: real time 152.7882 eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.1828078E+03 (-0.1418559E+03) number of electron 518.9999959 magnetization augmentation part 5.7447113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3380 0.4649 0.4649 0.0843 free energy = -0.813228279879E+03 energy without entropy= -0.813286994185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- POTLOK: cpu time 0.1844: real time 0.1844 SETDIJ: cpu time 0.0153: real time 0.0153 EDDAV: cpu time 138.4175: real time 138.4338 CHARGE: cpu time 0.6031: real time 0.6031 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 139.2231: real time 139.2394 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.1297358E+02 (-0.3083579E+02) number of electron 518.9999955 magnetization augmentation part 5.6709436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3390 0.5000 0.3839 0.3839 0.0880 free energy = -0.800254696234E+03 energy without entropy= -0.800201744394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- POTLOK: cpu time 0.0730: real time 0.0730 SETDIJ: cpu time 0.0136: real time 0.0136 EDDAV: cpu time 135.3701: real time 135.3874 CHARGE: cpu time 0.6533: real time 0.6534 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 136.1126: real time 136.1299 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.4274435E+01 (-0.8104726E+01) number of electron 518.9999948 magnetization augmentation part 6.0776837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3579 0.5198 0.5198 0.4390 0.0876 0.2235 free energy = -0.795980261318E+03 energy without entropy= -0.796078215549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- POTLOK: cpu time 0.0651: real time 0.0651 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 144.2336: real time 144.2515 CHARGE: cpu time 2.9760: real time 2.9764 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 147.2838: real time 147.3021 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.3061716E+01 (-0.1387354E+01) number of electron 518.9999955 magnetization augmentation part 5.6522201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4413 0.7638 0.7638 0.4076 0.4076 0.0878 0.2173 free energy = -0.792918544984E+03 energy without entropy= -0.792907947885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- POTLOK: cpu time 0.0783: real time 0.0783 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 137.1404: real time 137.1602 CHARGE: cpu time 0.6796: real time 0.6796 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 137.9077: real time 137.9275 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.2461072E+01 (-0.5496432E+00) number of electron 518.9999955 magnetization augmentation part 5.5637744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5295 1.0592 1.0592 0.4567 0.4567 0.3698 0.0877 0.2173 free energy = -0.790457473385E+03 energy without entropy= -0.790425350322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- POTLOK: cpu time 0.0745: real time 0.0745 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 124.1713: real time 124.1866 CHARGE: cpu time 0.6027: real time 0.6027 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 124.8581: real time 124.8735 eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1127911E+02 (-0.1109197E+02) number of electron 518.9999922 magnetization augmentation part 3.8116465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4830 1.0721 1.0721 0.5052 0.5052 0.2514 0.2514 0.0878 0.1190 free energy = -0.801736586152E+03 energy without entropy= -0.801672379642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- POTLOK: cpu time 0.0631: real time 0.0632 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 128.4368: real time 128.4576 CHARGE: cpu time 0.6675: real time 0.6676 MIXING: cpu time 0.0034: real time 0.0034 -------------------------------------------- LOOP: cpu time 129.1775: real time 129.1984 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.6811450E+01 (-0.3880572E+00) number of electron 518.9999925 magnetization augmentation part 3.5712973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4939 1.1426 1.1426 0.4640 0.4640 0.3489 0.0877 0.2182 0.2886 0.2886 free energy = -0.794925136313E+03 energy without entropy= -0.794962711301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- POTLOK: cpu time 0.0665: real time 0.0665 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 141.6419: real time 141.6632 CHARGE: cpu time 3.7625: real time 3.7629 MIXING: cpu time 0.0145: real time 0.0145 -------------------------------------------- LOOP: cpu time 145.4928: real time 145.5145 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.4468209E+01 (-0.6601447E+01) number of electron 518.9999960 magnetization augmentation part 5.1189967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5338 1.3460 1.3460 0.5300 0.5300 0.3766 0.3766 0.0877 0.2127 0.2662 0.2662 free energy = -0.790456927082E+03 energy without entropy= -0.790479238695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- POTLOK: cpu time 0.2505: real time 0.2505 SETDIJ: cpu time 0.0286: real time 0.0286 EDDAV: cpu time 139.8729: real time 139.8920 CHARGE: cpu time 0.6797: real time 0.6798 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 140.8357: real time 140.8548 eigenvalue-minimisations : 3836 total energy-change (2. order) : 0.5568784E+00 (-0.1289549E+00) number of electron 518.9999962 magnetization augmentation part 5.1336701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5951 1.5257 1.5257 0.5790 0.5790 0.5793 0.5793 0.3318 0.0877 0.2140 0.2721 0.2721 free energy = -0.789900048729E+03 energy without entropy= -0.789929658007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- POTLOK: cpu time 0.0751: real time 0.0751 SETDIJ: cpu time 0.0087: real time 0.0087 EDDAV: cpu time 149.8591: real time 149.8757 CHARGE: cpu time 2.3022: real time 2.3029 MIXING: cpu time 0.0093: real time 0.0093 -------------------------------------------- LOOP: cpu time 152.2545: real time 152.2718 eigenvalue-minimisations : 3724 total energy-change (2. order) : 0.3203017E-01 (-0.2990764E+00) number of electron 518.9999951 magnetization augmentation part 4.5436888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6111 1.6095 1.4746 0.7937 0.7937 0.5291 0.5291 0.2695 0.2695 0.0877 0.4087 0.3539 0.2136 free energy = -0.789868018559E+03 energy without entropy= -0.789805689070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 14) --------------------------------------- POTLOK: cpu time 0.1033: real time 0.1033 SETDIJ: cpu time 0.0124: real time 0.0124 EDDAV: cpu time 135.3514: real time 135.3702 CHARGE: cpu time 3.9669: real time 3.9680 MIXING: cpu time 0.0192: real time 0.0192 -------------------------------------------- LOOP: cpu time 139.4532: real time 139.4732 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.2585969E+00 (-0.2809899E+00) number of electron 518.9999961 magnetization augmentation part 4.9587596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6356 2.1995 1.0552 0.9530 0.9530 0.5436 0.5436 0.2687 0.2687 0.0877 0.4183 0.4183 0.3393 0.2136 free energy = -0.789609421623E+03 energy without entropy= -0.789624648547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 15) --------------------------------------- POTLOK: cpu time 0.1885: real time 0.1885 SETDIJ: cpu time 0.0119: real time 0.0119 EDDAV: cpu time 130.7739: real time 130.7891 CHARGE: cpu time 0.6299: real time 0.6300 MIXING: cpu time 0.0043: real time 0.0043 -------------------------------------------- LOOP: cpu time 131.6085: real time 131.6238 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.7774133E-01 (-0.3005764E-01) number of electron 518.9999953 magnetization augmentation part 4.7573362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6421 2.2192 1.0658 1.0658 1.0381 0.5573 0.5573 0.4623 0.4623 0.2689 0.2689 0.0877 0.3610 0.3610 0.2136 free energy = -0.789531680296E+03 energy without entropy= -0.789462261831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 16) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 132.8024: real time 132.8235 CHARGE: cpu time 0.5979: real time 0.5981 MIXING: cpu time 0.0044: real time 0.0044 -------------------------------------------- LOOP: cpu time 133.4741: real time 133.4953 eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.9499294E-02 (-0.1083678E+00) number of electron 518.9999961 magnetization augmentation part 5.1689190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.2335 1.1078 1.1078 1.0612 0.5945 0.5945 0.4895 0.4895 0.0877 0.2693 0.2693 0.2136 0.3751 0.3751 0.3291 free energy = -0.789522181002E+03 energy without entropy= -0.789588460212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 17) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 143.9068: real time 143.9234 CHARGE: cpu time 0.6023: real time 0.6023 MIXING: cpu time 0.0048: real time 0.0048 -------------------------------------------- LOOP: cpu time 144.5841: real time 144.6006 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.8829231E-01 (-0.3782671E-01) number of electron 518.9999957 magnetization augmentation part 4.8635428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6531 2.2215 1.2701 1.2701 1.0147 0.6566 0.6566 0.5642 0.5642 0.0877 0.2691 0.2691 0.2136 0.4095 0.3509 0.3161 0.3161 free energy = -0.789433888696E+03 energy without entropy= -0.789390447090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 18) --------------------------------------- POTLOK: cpu time 0.0661: real time 0.0661 SETDIJ: cpu time 0.0094: real time 0.0094 EDDAV: cpu time 136.9741: real time 136.9900 CHARGE: cpu time 0.6050: real time 0.6050 MIXING: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 137.6598: real time 137.6758 eigenvalue-minimisations : 3556 total energy-change (2. order) : 0.1457190E-01 (-0.7655547E-02) number of electron 518.9999948 magnetization augmentation part 4.7072475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6633 2.2782 1.4022 1.4022 1.0262 0.7296 0.7296 0.5534 0.5534 0.0877 0.2692 0.2692 0.4173 0.4173 0.2136 0.3215 0.3029 0.3029 free energy = -0.789419316798E+03 energy without entropy= -0.789249381046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 19) --------------------------------------- POTLOK: cpu time 0.0641: real time 0.0641 SETDIJ: cpu time 0.0083: real time 0.0083 EDDAV: cpu time 162.5365: real time 162.5568 CHARGE: cpu time 0.7274: real time 0.7274 MIXING: cpu time 0.0051: real time 0.0051 -------------------------------------------- LOOP: cpu time 163.3415: real time 163.3618 eigenvalue-minimisations : 3864 total energy-change (2. order) :-0.8367830E-01 (-0.1352580E+00) number of electron 518.9999960 magnetization augmentation part 5.1834406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6864 2.3541 1.5822 1.5822 0.9835 0.8318 0.8318 0.5583 0.5583 0.4973 0.4973 0.2692 0.2692 0.0877 0.3663 0.3663 0.2136 0.2530 0.2530 free energy = -0.789502995094E+03 energy without entropy= -0.789556025168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 20) --------------------------------------- POTLOK: cpu time 0.0709: real time 0.0710 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 131.1033: real time 131.1203 CHARGE: cpu time 0.8024: real time 0.8024 MIXING: cpu time 0.0059: real time 0.0059 -------------------------------------------- LOOP: cpu time 131.9890: real time 132.0061 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1373918E+00 (-0.1901477E-02) number of electron 518.9999959 magnetization augmentation part 5.1688146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7136 2.3288 1.7490 1.7490 1.0085 0.9239 0.9239 0.5735 0.5735 0.5694 0.5694 0.0877 0.2692 0.2692 0.4382 0.4382 0.3439 0.2136 0.2650 0.2650 free energy = -0.789365603315E+03 energy without entropy= -0.789411549432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 21) --------------------------------------- POTLOK: cpu time 0.0699: real time 0.0700 SETDIJ: cpu time 0.0099: real time 0.0099 EDDAV: cpu time 131.4359: real time 131.4502 CHARGE: cpu time 0.5937: real time 0.5938 MIXING: cpu time 0.0057: real time 0.0057 -------------------------------------------- LOOP: cpu time 132.1151: real time 132.1296 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.2841187E-01 (-0.1455663E-01) number of electron 518.9999950 magnetization augmentation part 4.8280678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7272 2.2670 1.8790 1.8790 1.0139 1.0139 1.0567 0.6459 0.6459 0.5688 0.5688 0.2692 0.2692 0.0877 0.4523 0.4183 0.4183 0.3422 0.2136 0.2675 0.2675 free energy = -0.789337191449E+03 energy without entropy= -0.789190546642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 22) --------------------------------------- POTLOK: cpu time 0.0703: real time 0.0703 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 150.2479: real time 150.2654 CHARGE: cpu time 0.6834: real time 0.6835 MIXING: cpu time 0.0060: real time 0.0060 -------------------------------------------- LOOP: cpu time 151.0146: real time 151.0322 eigenvalue-minimisations : 3668 total energy-change (2. order) : 0.2680484E-01 (-0.3388680E-02) number of electron 518.9999957 magnetization augmentation part 5.0522877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7543 2.2727 2.0809 2.0809 1.1128 1.1128 1.0943 0.6560 0.6560 0.5644 0.5644 0.5482 0.5482 0.0877 0.2692 0.2692 0.4158 0.4158 0.3410 0.2136 0.2680 0.2680 free energy = -0.789310386605E+03 energy without entropy= -0.789251147099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 23) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 143.6774: real time 143.6930 CHARGE: cpu time 0.5999: real time 0.6000 MIXING: cpu time 0.0061: real time 0.0061 -------------------------------------------- LOOP: cpu time 144.3532: real time 144.3689 eigenvalue-minimisations : 3668 total energy-change (2. order) : 0.5905472E-02 (-0.8810532E-03) number of electron 518.9999954 magnetization augmentation part 5.0097337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7659 2.2145 2.2145 2.2218 1.1433 1.1433 1.1276 0.6897 0.6897 0.5660 0.5660 0.6065 0.6065 0.2692 0.2692 0.0877 0.5130 0.4158 0.4158 0.3412 0.2136 0.2677 0.2677 free energy = -0.789304481133E+03 energy without entropy= -0.789210184334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 24) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 135.0087: real time 135.0269 CHARGE: cpu time 0.6020: real time 0.6022 MIXING: cpu time 0.0061: real time 0.0061 -------------------------------------------- LOOP: cpu time 135.6866: real time 135.7050 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.7817585E-02 (-0.1031014E-02) number of electron 518.9999952 magnetization augmentation part 4.9396782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 2.3260 2.3260 2.1271 1.1558 1.1558 1.1904 0.7333 0.7333 0.5659 0.5659 0.6134 0.6134 0.5778 0.2692 0.2692 0.0877 0.4026 0.4026 0.2136 0.3469 0.3469 0.2681 0.2681 free energy = -0.789312298718E+03 energy without entropy= -0.789182173948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 25) --------------------------------------- POTLOK: cpu time 0.0652: real time 0.0652 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 144.1711: real time 144.1944 CHARGE: cpu time 3.9314: real time 3.9320 MIXING: cpu time 0.0260: real time 0.0260 -------------------------------------------- LOOP: cpu time 148.2003: real time 148.2242 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.7779630E-02 (-0.2893305E-03) number of electron 518.9999954 magnetization augmentation part 4.9928629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7760 2.4338 2.4338 2.1084 1.2056 1.2056 1.2054 0.8486 0.8486 0.5660 0.5660 0.5993 0.5993 0.5583 0.5583 0.2692 0.2692 0.0877 0.4276 0.4276 0.2136 0.2680 0.2680 0.3418 0.3137 free energy = -0.789304519088E+03 energy without entropy= -0.789198564694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 26) --------------------------------------- POTLOK: cpu time 0.1888: real time 0.1887 SETDIJ: cpu time 0.0123: real time 0.0123 EDDAV: cpu time 137.1598: real time 137.1755 CHARGE: cpu time 3.6746: real time 3.6750 MIXING: cpu time 0.0070: real time 0.0070 -------------------------------------------- LOOP: cpu time 141.0425: real time 141.0586 eigenvalue-minimisations : 3500 total energy-change (2. order) : 0.6743249E-03 (-0.1579965E-03) number of electron 518.9999955 magnetization augmentation part 5.0364239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8081 2.5619 2.5619 2.2160 1.2997 1.2997 1.0266 1.0266 1.0515 0.6507 0.6507 0.5651 0.5651 0.6098 0.6098 0.6350 0.2692 0.2692 0.0877 0.4191 0.4191 0.2136 0.2680 0.2680 0.3409 0.3176 free energy = -0.789303844763E+03 energy without entropy= -0.789218304359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 27) --------------------------------------- POTLOK: cpu time 0.0632: real time 0.0632 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 134.6100: real time 134.6316 CHARGE: cpu time 0.6342: real time 0.6344 MIXING: cpu time 0.0068: real time 0.0068 -------------------------------------------- LOOP: cpu time 135.3211: real time 135.3429 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1289711E-02 (-0.1419212E-03) number of electron 518.9999954 magnetization augmentation part 5.0127355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 2.7916 2.7916 2.1728 1.4248 1.4248 1.0503 1.0503 1.1161 0.6776 0.6776 0.5651 0.5651 0.6000 0.6000 0.5784 0.5784 0.2692 0.2692 0.0877 0.4231 0.4231 0.2136 0.2680 0.2680 0.3414 0.3132 free energy = -0.789305134474E+03 energy without entropy= -0.789204123380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 28) --------------------------------------- POTLOK: cpu time 0.0637: real time 0.0637 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 134.2550: real time 134.2723 CHARGE: cpu time 0.5956: real time 0.5956 MIXING: cpu time 0.0075: real time 0.0075 -------------------------------------------- LOOP: cpu time 134.9282: real time 134.9456 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2718412E-03 (-0.1282401E-03) number of electron 518.9999955 magnetization augmentation part 5.0514007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8556 2.9899 2.9899 2.2629 1.5650 1.5650 1.0913 1.0913 1.0307 0.7326 0.7326 0.5653 0.5653 0.6506 0.6506 0.5915 0.5915 0.2692 0.2692 0.0877 0.5576 0.4234 0.4234 0.2136 0.2680 0.2680 0.3413 0.3137 free energy = -0.789304862633E+03 energy without entropy= -0.789225155676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 29) --------------------------------------- POTLOK: cpu time 0.0653: real time 0.0653 SETDIJ: cpu time 0.0067: real time 0.0066 EDDAV: cpu time 133.8640: real time 133.8820 CHARGE: cpu time 3.8166: real time 3.8170 MIXING: cpu time 0.0303: real time 0.0303 -------------------------------------------- LOOP: cpu time 137.7828: real time 137.8012 eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1262583E-03 (-0.4342896E-04) number of electron 518.9999954 magnetization augmentation part 5.0354912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8533 2.8381 2.8381 2.2456 1.6169 1.6169 1.1372 1.1372 0.9373 0.9373 0.9670 0.6633 0.6633 0.5653 0.5653 0.6080 0.6080 0.6243 0.2692 0.2692 0.0877 0.4495 0.4224 0.4224 0.2136 0.2680 0.2680 0.3414 0.3130 free energy = -0.789304988891E+03 energy without entropy= -0.789215607552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 30) --------------------------------------- POTLOK: cpu time 0.1914: real time 0.1916 SETDIJ: cpu time 0.0123: real time 0.0123 EDDAV: cpu time 131.1482: real time 131.1648 CHARGE: cpu time 0.5993: real time 0.5993 MIXING: cpu time 0.0080: real time 0.0080 -------------------------------------------- LOOP: cpu time 131.9592: real time 131.9760 eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.2291100E-03 (-0.1414305E-04) number of electron 518.9999955 magnetization augmentation part 5.0456244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 2.7239 2.7239 2.1108 1.6483 1.6483 1.2028 1.2028 1.0948 1.0108 1.0108 0.6702 0.6702 0.5653 0.5653 0.6008 0.6008 0.2692 0.2692 0.0877 0.5576 0.5576 0.4239 0.4239 0.2136 0.2680 0.2680 0.4276 0.3414 0.3131 free energy = -0.789305218001E+03 energy without entropy= -0.789220569649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 31) --------------------------------------- POTLOK: cpu time 0.0666: real time 0.0666 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 111.4393: real time 111.4545 CHARGE: cpu time 0.6652: real time 0.6653 MIXING: cpu time 0.0087: real time 0.0087 -------------------------------------------- LOOP: cpu time 112.1862: real time 112.2015 eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.1544795E-03 (-0.5083506E-05) number of electron 518.9999955 magnetization augmentation part 5.0498104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8663 2.7631 2.7631 2.4624 1.7609 1.7609 1.3163 1.3163 0.9850 0.9850 0.9872 0.7961 0.6823 0.6823 0.5653 0.5653 0.6169 0.6169 0.5627 0.5627 0.2692 0.2692 0.0877 0.4232 0.4232 0.2136 0.2680 0.2680 0.3415 0.3130 0.3608 free energy = -0.789305372481E+03 energy without entropy= -0.789222722391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 32) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 92.1830: real time 92.1979 CHARGE: cpu time 0.7090: real time 0.7090 MIXING: cpu time 0.0101: real time 0.0101 -------------------------------------------- LOOP: cpu time 92.9720: real time 92.9869 eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.1227029E-04 (-0.9716218E-05) number of electron 518.9999954 magnetization augmentation part 5.0401707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8812 2.6760 2.6760 2.2931 2.0754 2.0754 1.3206 1.3206 1.0657 1.0657 0.9607 0.9607 0.6859 0.6859 0.5653 0.5653 0.6274 0.6274 0.6433 0.6433 0.2692 0.2692 0.0877 0.5460 0.4234 0.4234 0.2136 0.2680 0.2680 0.3414 0.3130 0.3622 free energy = -0.789305360211E+03 energy without entropy= -0.789217325887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 33) --------------------------------------- POTLOK: cpu time 0.0736: real time 0.0736 SETDIJ: cpu time 0.0107: real time 0.0107 EDDAV: cpu time 100.1662: real time 100.1782 CHARGE: cpu time 0.5948: real time 0.5948 MIXING: cpu time 0.0092: real time 0.0092 -------------------------------------------- LOOP: cpu time 100.8544: real time 100.8664 eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1479358E-03 (-0.1299764E-05) number of electron 518.9999954 magnetization augmentation part 5.0397301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 3.3319 2.4832 2.4832 1.9872 1.9872 1.3166 1.3166 1.2213 1.2213 0.9704 0.9704 0.5653 0.5653 0.6870 0.6870 0.7380 0.7380 0.6279 0.6279 0.2692 0.2692 0.0877 0.5883 0.5883 0.4235 0.4235 0.2136 0.2680 0.2680 0.3414 0.3130 0.3602 free energy = -0.789305508146E+03 energy without entropy= -0.789217515641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 34) --------------------------------------- POTLOK: cpu time 0.0656: real time 0.0656 SETDIJ: cpu time 0.0101: real time 0.0101 EDDAV: cpu time 95.3783: real time 95.3947 CHARGE: cpu time 0.6074: real time 0.6074 MIXING: cpu time 0.0108: real time 0.0108 -------------------------------------------- LOOP: cpu time 96.0721: real time 96.0886 eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.9967234E-04 (-0.8498359E-06) number of electron 518.9999954 magnetization augmentation part 5.0389076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 3.6651 2.5863 2.5863 1.6686 1.6686 1.6388 1.6388 1.2774 1.2774 0.9672 0.9672 0.7456 0.7456 0.6874 0.6874 0.5653 0.5653 0.6260 0.6260 0.2692 0.2692 0.0877 0.5809 0.5809 0.4896 0.4234 0.4234 0.2136 0.2680 0.2680 0.3414 0.3130 0.3607 free energy = -0.789305607819E+03 energy without entropy= -0.789217117206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 35) --------------------------------------- POTLOK: cpu time 0.0663: real time 0.0663 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 85.3475: real time 85.3593 CHARGE: cpu time 0.6072: real time 0.6072 MIXING: cpu time 0.0111: real time 0.0111 -------------------------------------------- LOOP: cpu time 86.0390: real time 86.0508 eigenvalue-minimisations : 1876 total energy-change (2. order) :-0.6230187E-04 (-0.4842542E-06) number of electron 518.9999954 magnetization augmentation part 5.0394419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9433 4.1238 2.6189 2.6189 2.2260 1.8513 1.8513 1.3140 1.3140 1.2636 0.9765 0.9765 0.8876 0.8876 0.6863 0.6863 0.5653 0.5653 0.6241 0.6241 0.2692 0.2692 0.0877 0.6091 0.6091 0.5925 0.4234 0.4234 0.2136 0.2680 0.2680 0.3130 0.3414 0.3648 0.3581 free energy = -0.789305670121E+03 energy without entropy= -0.789217450349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 36) --------------------------------------- POTLOK: cpu time 0.0666: real time 0.0666 SETDIJ: cpu time 0.0089: real time 0.0089 EDDAV: cpu time 94.9035: real time 94.9138 CHARGE: cpu time 0.6030: real time 0.6032 MIXING: cpu time 0.0105: real time 0.0105 -------------------------------------------- LOOP: cpu time 95.5925: real time 95.6029 eigenvalue-minimisations : 1876 total energy-change (2. order) :-0.6522103E-04 (-0.7007038E-06) number of electron 518.9999954 magnetization augmentation part 5.0409958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 3.8795 2.7147 2.2371 2.2371 2.1784 2.1784 1.3317 1.3317 1.1755 1.1042 1.1042 0.9740 0.9740 0.8398 0.6882 0.6882 0.5653 0.5653 0.6263 0.6263 0.6460 0.6460 0.2692 0.2692 0.0877 0.5731 0.4234 0.4234 0.2136 0.2680 0.2680 0.3130 0.3414 0.3613 0.3527 free energy = -0.789305735342E+03 energy without entropy= -0.789218343638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 37) --------------------------------------- POTLOK: cpu time 0.0643: real time 0.0643 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 87.7424: real time 87.7518 CHARGE: cpu time 3.8590: real time 3.8596 MIXING: cpu time 0.0357: real time 0.0357 -------------------------------------------- LOOP: cpu time 91.7083: real time 91.7183 eigenvalue-minimisations : 1876 total energy-change (2. order) :-0.2832510E-04 (-0.3694709E-06) number of electron 518.9999954 magnetization augmentation part 5.0397873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0197 5.4180 2.6660 2.6660 2.2470 2.2470 2.2750 1.3509 1.3509 1.2953 1.2953 1.1248 0.9665 0.9665 0.8409 0.8409 0.6874 0.6874 0.5653 0.5653 0.6258 0.6258 0.6231 0.6231 0.2692 0.2692 0.0877 0.5660 0.4234 0.4234 0.2136 0.2680 0.2680 0.3130 0.3414 0.3610 0.3499 free energy = -0.789305763667E+03 energy without entropy= -0.789217742692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 38) --------------------------------------- POTLOK: cpu time 0.1903: real time 0.1903 SETDIJ: cpu time 0.0124: real time 0.0124 EDDAV: cpu time 88.1898: real time 88.2027 CHARGE: cpu time 0.7104: real time 0.7105 MIXING: cpu time 0.0249: real time 0.0249 -------------------------------------------- LOOP: cpu time 89.1279: real time 89.1409 eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.3132002E-04 (-0.4467054E-06) number of electron 518.9999954 magnetization augmentation part 5.0397941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 5.7877 2.9114 2.9114 2.2549 2.2549 2.2168 1.4536 1.4536 1.2660 1.2660 1.0809 0.9606 0.9606 0.8622 0.8622 0.6872 0.6872 0.5653 0.5653 0.0877 0.2692 0.2692 0.6257 0.6257 0.6182 0.6182 0.5821 0.2136 0.2680 0.2680 0.4234 0.4234 0.4913 0.3130 0.3414 0.3611 0.3493 free energy = -0.789305794987E+03 energy without entropy= -0.789217904205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 39) --------------------------------------- POTLOK: cpu time 0.0784: real time 0.0784 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 89.8176: real time 89.8287 -------------------------------------------- LOOP: cpu time 89.9037: real time 89.9149 eigenvalue-minimisations : 1708 total energy-change (2. order) :-0.4389927E-05 (-0.7533916E-07) number of electron 518.9999954 magnetization augmentation part 5.0397941 magnetization free energy = -0.789305799377E+03 energy without entropy= -0.789217954420E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.0256 2 -65.0266 3 -65.0260 4 -67.3485 5 -67.3481 6 -67.3484 7 -67.3947 8 -67.3943 9 -67.3947 10 -66.9465 11 -66.9463 12 -66.9461 13 -67.0316 14 -67.0325 15 -67.0318 16 -67.3720 17 -67.3716 18 -67.3714 19 -67.3305 20 -67.3303 21 -67.3303 22 -66.3816 23 -66.3813 24 -66.3812 25 -65.8447 26 -67.6680 27 -67.8516 28 -66.5160 29 -68.4250 30 -66.8317 31 -67.9046 32 -67.6635 33 -66.7046 34 -66.7045 35 -66.7000 36 -67.2869 37 -67.2867 38 -67.2868 39 -67.0557 40 -67.0553 41 -67.0552 42 -66.9147 43 -66.9145 44 -66.9143 45 -67.2103 46 -67.2096 47 -67.2102 48 -67.0765 49 -67.0764 50 -67.0767 51 -67.0625 52 -67.0628 53 -67.0624 54 -66.2915 55 -66.2916 56 -66.2915 57 -67.9609 58 -68.3126 59 -67.4041 60 -66.6575 61 -69.4757 62 -68.2400 63 -68.2149 64 -66.4515 65 -87.0534 66 -87.0520 67 -87.0534 68 -88.6530 69 -88.6529 70 -88.6527 71 -88.4721 72 -88.4718 73 -88.4721 74 -88.2383 75 -88.2379 76 -88.2382 77 -88.3840 78 -88.3807 79 -88.3839 80 -88.5513 81 -88.5515 82 -88.5515 83 -88.3829 84 -88.3829 85 -88.3831 86 -88.2462 87 -88.2463 88 -88.2461 89 -87.7337 90 -87.7330 91 -87.7337 92 -89.3561 93 -89.3561 94 -89.3563 95 -89.2213 96 -89.2214 97 -89.2214 98 -88.5298 99 -88.5298 100 -88.5297 101 -89.0716 102 -89.0719 103 -89.0719 104 -89.2687 105 -89.2688 106 -89.2688 107 -89.1014 108 -89.1015 109 -89.1016 110 -87.5552 111 -87.5553 112 -87.5553 113 -72.8427 E-fermi : 3.2584 XC(G=0): -7.5969 alpha+bet : -9.1424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.2042 2.00000 2 -20.6392 2.00000 3 -20.1323 2.00000 4 -19.6475 2.00000 5 -19.2321 2.00000 6 -18.2784 2.00000 7 -17.9667 2.00000 8 -16.6261 2.00000 9 -16.3917 2.00000 10 -16.1717 2.00000 11 -16.1700 2.00000 12 -16.1700 2.00000 13 -15.9912 2.00000 14 -15.9270 2.00000 15 -15.9269 2.00000 16 -15.6967 2.00000 17 -15.6967 2.00000 18 -15.6209 2.00000 19 -15.5463 2.00000 20 -15.5463 2.00000 21 -15.4697 2.00000 22 -15.4613 2.00000 23 -15.2393 2.00000 24 -15.2391 2.00000 25 -15.0375 2.00000 26 -15.0369 2.00000 27 -14.5631 2.00000 28 -14.5097 2.00000 29 -14.5096 2.00000 30 -14.4326 2.00000 31 -14.4324 2.00000 32 -14.3327 2.00000 33 -14.3248 2.00000 34 -14.3248 2.00000 35 -14.0976 2.00000 36 -14.0976 2.00000 37 -14.0581 2.00000 38 -13.9359 2.00000 39 -13.9358 2.00000 40 -13.8620 2.00000 41 -13.8619 2.00000 42 -13.7560 2.00000 43 -13.5561 2.00000 44 -13.4353 2.00000 45 -13.3869 2.00000 46 -13.3131 2.00000 47 -13.2893 2.00000 48 -13.2891 2.00000 49 -13.2445 2.00000 50 -13.2411 2.00000 51 -13.1247 2.00000 52 -12.6728 2.00000 53 -12.5377 2.00000 54 -12.5374 2.00000 55 -12.4728 2.00000 56 -12.2401 2.00000 57 -12.0436 2.00000 58 -12.0420 2.00000 59 -11.6808 2.00000 60 -11.6333 2.00000 61 -10.7941 2.00000 62 -10.1958 2.00000 63 -9.2897 2.00000 64 -8.9843 2.00000 65 -8.9191 2.00000 66 -8.9190 2.00000 67 -8.3969 2.00000 68 -8.3968 2.00000 69 -8.3282 2.00000 70 -8.1853 2.00000 71 -8.1220 2.00000 72 -7.9900 2.00000 73 -7.9898 2.00000 74 -7.8446 2.00000 75 -7.8444 2.00000 76 -7.7855 2.00000 77 -7.6342 2.00000 78 -7.6338 2.00000 79 -7.5142 2.00000 80 -7.5138 2.00000 81 -7.4060 2.00000 82 -7.3484 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-0.194845 0.012756 0.58018 1.93001 32.68360 -1.283079 2.614287 0.019750 1.99527 5.91792 25.84094 1.034039 3.325430 2.210572 -2.43101 5.16308 25.84092 -3.397435 -0.768319 2.209613 0.43589 1.70733 25.84090 2.361268 -2.558453 2.208544 2.14192 5.94597 19.53302 0.583197 2.967893 1.237124 -2.52866 5.27610 19.53286 -2.861422 -0.980249 1.238687 0.38678 1.56616 19.53295 2.278780 -1.987186 1.238304 2.00689 5.89592 13.20280 2.251943 2.892908 -0.539156 -2.41781 5.18410 13.20281 -3.632318 0.502734 -0.539413 0.41102 1.70824 13.20284 1.380001 -3.396608 -0.539154 4.17500 4.55018 29.15953 1.559511 1.839371 0.112241 1.35520 1.34069 29.15957 -2.367510 0.433010 0.112406 5.54476 0.50333 29.15954 0.811614 -2.270333 0.113163 4.10262 4.78767 22.69359 2.261766 2.351626 1.930643 1.18575 1.15914 22.69357 -3.167860 0.782896 1.931089 5.78660 0.44730 22.69365 0.905450 -3.134817 1.930910 4.08543 4.75604 16.37434 1.730952 3.274370 0.405868 1.22168 1.16017 16.37430 -3.699873 -0.139254 0.407576 5.76762 0.47801 16.37447 1.969851 -3.137335 0.407269 4.20209 4.61455 9.96566 -0.108745 1.579632 -1.241423 1.28597 1.33183 9.96569 -1.313442 -0.882303 -1.241428 5.58691 0.44775 9.96566 1.423070 -0.696178 -1.241771 5.47202 2.29681 31.06429 -2.223295 1.451740 -1.525146 2.65839 3.59026 31.06421 -0.146732 -2.654010 -1.527948 2.94470 0.50713 31.06426 2.366402 1.204143 -1.528792 5.32321 2.04393 24.62695 -2.884699 2.507164 -1.237675 2.95156 3.58808 24.62692 -0.728772 -3.751906 -1.238620 2.80017 0.76211 24.62695 3.613512 1.244875 -1.237992 5.32025 2.01602 18.42585 -3.167445 2.464626 -1.035075 2.97724 3.59950 18.42582 -0.550579 -3.974663 -1.033969 2.77740 0.77866 18.42584 3.716617 1.511010 -1.034910 5.36377 2.10503 12.03322 -2.594425 2.065114 -1.155956 2.87835 3.59263 12.03321 -0.491371 -3.279365 -1.155884 2.83279 0.69643 12.03321 3.085629 1.214097 -1.155511 -0.86655 5.70850 27.78742 3.115386 -1.459947 -0.803651 -0.81873 2.78940 27.78741 -0.294052 3.427373 -0.803699 1.68535 4.29033 27.78734 -2.820525 -1.968609 -0.803703 -0.91398 5.61548 21.50865 3.764002 -1.447160 -0.809642 -0.71449 2.79486 21.50867 -0.629321 3.982947 -0.810491 1.62851 4.37792 21.50866 -3.135060 -2.536921 -0.810217 -0.91600 5.62535 15.31027 3.409750 -1.235730 -1.593399 -0.72208 2.78822 15.31024 -0.635831 3.571366 -1.593140 1.63806 4.37464 15.31027 -2.775421 -2.335033 -1.593075 -0.62300 5.62060 8.65645 0.422919 -0.905641 1.321938 -0.86440 3.04430 8.65647 0.573285 0.819087 1.322333 1.48743 4.12338 8.65645 -0.995972 0.086286 1.322342 0.53006 1.78374 38.04376 -0.000962 -0.002693 -0.103137 ----------------------------------------------------------------------------------- total drift: -0.001772 -0.006358 0.017995 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -789.3057993767 eV energy without entropy= -789.2179544197 energy(sigma->0) = -789.27651772 d Force = 0.4614959E+02[ 0.536E+00, 0.918E+02] d Energy = 0.3485644E+02 0.113E+02 d Force = 0.1191881E+04[ 0.102E+04, 0.136E+04] d Ewald = 0.1186567E+04 0.531E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0713: real time 0.0713 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0583: real time 0.0583 FEWALD: cpu time 0.0040: real time 0.0040 ORTHCH: cpu time 25.8667: real time 25.8689 LOOP+: cpu time 5207.2249: real time 5207.9126 --------------------------------------- Iteration 7( 1) --------------------------------------- POTLOK: cpu time 0.0751: real time 0.0752 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 127.6425: real time 127.6602 CHARGE: cpu time 1.6439: real time 1.6443 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 129.3708: real time 129.3889 eigenvalue-minimisations : 2800 total energy-change (2. order) : 0.2106411E+02 (-0.8769366E+03) number of electron 519.0000008 magnetization augmentation part 5.3113596 magnetization free energy = -0.768241680931E+03 energy without entropy= -0.768110619335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- POTLOK: cpu time 0.0652: real time 0.0652 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 122.4638: real time 122.4785 CHARGE: cpu time 2.3472: real time 2.3474 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 124.8850: real time 124.8999 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.4001101E+02 (-0.4853528E+02) number of electron 518.9999966 magnetization augmentation part 4.6455078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5802 0.5802 free energy = -0.808252685963E+03 energy without entropy= -0.808242941851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- POTLOK: cpu time 0.0631: real time 0.0631 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 145.9110: real time 145.9299 CHARGE: cpu time 0.5780: real time 0.5780 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 146.5613: real time 146.5801 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2524189E+02 (-0.1196332E+03) number of electron 519.0000006 magnetization augmentation part 6.4254922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5046 0.6010 0.4082 free energy = -0.833494574681E+03 energy without entropy= -0.833446418677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0641 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 183.2725: real time 183.2949 CHARGE: cpu time 0.5556: real time 0.5556 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 183.9013: real time 183.9237 eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.4061428E+02 (-0.5502831E+02) number of electron 519.0000019 magnetization augmentation part 4.2977912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3812 0.5673 0.4031 0.1733 free energy = -0.874108855880E+03 energy without entropy= -0.874085058423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- POTLOK: cpu time 0.0623: real time 0.0623 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 165.5179: real time 165.5397 CHARGE: cpu time 0.5635: real time 0.5637 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 166.1531: real time 166.1751 eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.6669920E+02 (-0.5991014E+02) number of electron 519.0000007 magnetization augmentation part 6.2051911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4173 0.5323 0.5159 0.5159 0.1051 free energy = -0.807409659949E+03 energy without entropy= -0.807367952874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- POTLOK: cpu time 0.0672: real time 0.0672 SETDIJ: cpu time 0.0103: real time 0.0103 EDDAV: cpu time 157.2602: real time 157.2788 CHARGE: cpu time 1.2049: real time 1.2049 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 158.5457: real time 158.5644 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.3899216E+01 (-0.3094275E+01) number of electron 519.0000007 magnetization augmentation part 5.7593483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4435 0.6660 0.6660 0.4732 0.3049 0.1071 free energy = -0.803510444112E+03 energy without entropy= -0.803478222882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 146.7322: real time 146.7493 CHARGE: cpu time 0.5954: real time 0.5955 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 147.4035: real time 147.4207 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2494191E+01 (-0.1677918E+01) number of electron 519.0000005 magnetization augmentation part 5.9429586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5025 0.9183 0.9183 0.3868 0.3868 0.1060 0.2985 free energy = -0.801016253123E+03 energy without entropy= -0.801077267686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- POTLOK: cpu time 0.1442: real time 0.1442 SETDIJ: cpu time 0.0081: real time 0.0081 EDDAV: cpu time 131.3786: real time 131.3929 CHARGE: cpu time 0.5834: real time 0.5836 MIXING: cpu time 0.0031: real time 0.0031 -------------------------------------------- LOOP: cpu time 132.1175: real time 132.1319 eigenvalue-minimisations : 3500 total energy-change (2. order) : 0.1818759E+01 (-0.2214565E+01) number of electron 519.0000005 magnetization augmentation part 5.4272916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5653 1.1860 1.1860 0.4734 0.4734 0.3587 0.1068 0.1726 free energy = -0.799197494355E+03 energy without entropy= -0.799155972490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- POTLOK: cpu time 0.0660: real time 0.0660 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 146.0155: real time 146.0310 CHARGE: cpu time 0.7255: real time 0.7255 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 146.8170: real time 146.8324 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1242022E+02 (-0.1439420E+01) number of electron 518.9999963 magnetization augmentation part 4.1038265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5588 1.2557 1.2557 0.5562 0.5562 0.2942 0.2942 0.1067 0.1512 free energy = -0.811617717565E+03 energy without entropy= -0.811588225707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- POTLOK: cpu time 0.0625: real time 0.0625 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 125.6015: real time 125.6149 CHARGE: cpu time 0.5987: real time 0.5987 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 126.2725: real time 126.2860 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1420289E+02 (-0.4525615E+00) number of electron 519.0000006 magnetization augmentation part 5.5122265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6186 1.4873 1.4873 0.6118 0.6118 0.5194 0.3004 0.3004 0.1067 0.1426 free energy = -0.797414823625E+03 energy without entropy= -0.797376466024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 11) --------------------------------------- POTLOK: cpu time 0.0854: real time 0.0854 SETDIJ: cpu time 0.0114: real time 0.0114 EDDAV: cpu time 147.6071: real time 147.6266 CHARGE: cpu time 0.5976: real time 0.5976 MIXING: cpu time 0.0034: real time 0.0034 -------------------------------------------- LOOP: cpu time 148.3050: real time 148.3245 eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.2494216E+00 (-0.5115636E+00) number of electron 519.0000004 magnetization augmentation part 5.6090866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6366 1.5761 1.5761 0.6100 0.6100 0.6548 0.4935 0.2981 0.2981 0.1067 0.1423 free energy = -0.797664245262E+03 energy without entropy= -0.797657769806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 12) --------------------------------------- POTLOK: cpu time 0.0645: real time 0.0646 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 154.2414: real time 154.2632 CHARGE: cpu time 2.3152: real time 2.3156 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 156.6319: real time 156.6542 eigenvalue-minimisations : 3836 total energy-change (2. order) : 0.3136077E+00 (-0.5061485E+00) number of electron 519.0000006 magnetization augmentation part 5.5115409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6579 1.8256 1.4903 0.7601 0.7601 0.5936 0.5936 0.3648 0.3000 0.3000 0.1067 0.1421 free energy = -0.797350637591E+03 energy without entropy= -0.797259323759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 13) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 142.1336: real time 142.1520 CHARGE: cpu time 0.7472: real time 0.7472 MIXING: cpu time 0.0072: real time 0.0072 -------------------------------------------- LOOP: cpu time 142.9567: real time 142.9751 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.9825111E-01 (-0.3359943E-01) number of electron 519.0000006 magnetization augmentation part 5.5762798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 2.0942 1.2584 0.9390 0.9390 0.6080 0.6080 0.5533 0.4091 0.2984 0.2984 0.1067 0.1421 free energy = -0.797252386480E+03 energy without entropy= -0.797145035895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 14) --------------------------------------- POTLOK: cpu time 0.0694: real time 0.0694 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 155.4849: real time 155.5064 CHARGE: cpu time 0.6008: real time 0.6009 MIXING: cpu time 0.0042: real time 0.0042 -------------------------------------------- LOOP: cpu time 156.1665: real time 156.1880 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.3151437E+00 (-0.2459597E-01) number of electron 519.0000006 magnetization augmentation part 5.4941241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 2.2029 1.0849 1.0849 1.0909 0.6201 0.6201 0.6076 0.6076 0.3727 0.2985 0.2985 0.1067 0.1421 free energy = -0.796937242802E+03 energy without entropy= -0.796844721390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 15) --------------------------------------- POTLOK: cpu time 0.0620: real time 0.0620 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 124.2717: real time 124.2871 CHARGE: cpu time 2.2412: real time 2.2415 MIXING: cpu time 0.0184: real time 0.0184 -------------------------------------------- LOOP: cpu time 126.6003: real time 126.6160 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.2015369E+00 (-0.5154658E-02) number of electron 519.0000006 magnetization augmentation part 5.5185882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7109 2.2101 1.1497 1.1497 0.9065 0.7529 0.7529 0.6147 0.6147 0.5665 0.3900 0.2982 0.2982 0.1067 0.1421 free energy = -0.796735705886E+03 energy without entropy= -0.796682812971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 16) --------------------------------------- POTLOK: cpu time 0.1955: real time 0.1955 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 133.4568: real time 133.4729 CHARGE: cpu time 0.5580: real time 0.5582 MIXING: cpu time 0.0050: real time 0.0050 -------------------------------------------- LOOP: cpu time 134.2271: real time 134.2434 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.1909472E+00 (-0.2011599E-05) number of electron 519.0000004 magnetization augmentation part 5.4638268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.1768 1.2166 1.2166 0.9569 0.8047 0.8047 0.6061 0.6061 0.4541 0.4312 0.2983 0.2983 0.1067 0.1421 0.2496 free energy = -0.796544758672E+03 energy without entropy= -0.796475562385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 17) --------------------------------------- POTLOK: cpu time 0.0688: real time 0.0688 SETDIJ: cpu time 0.0127: real time 0.0127 EDDAV: cpu time 132.4612: real time 132.4755 CHARGE: cpu time 0.6048: real time 0.6048 MIXING: cpu time 0.0050: real time 0.0050 -------------------------------------------- LOOP: cpu time 133.1524: real time 133.1668 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.2518636E-01 (-0.7925240E-02) number of electron 518.9999997 magnetization augmentation part 5.2842857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6720 2.1594 1.2625 1.2625 0.8844 0.6573 0.6573 0.6448 0.6448 0.5681 0.3910 0.3910 0.3836 0.2983 0.2983 0.1067 0.1421 free energy = -0.796519572309E+03 energy without entropy= -0.796348985796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 18) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0622 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 124.7623: real time 124.7870 CHARGE: cpu time 0.7138: real time 0.7138 MIXING: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 125.5497: real time 125.5745 eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.1904397E+00 (-0.5392205E-01) number of electron 519.0000006 magnetization augmentation part 5.5230204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 1.9690 1.9690 1.0870 0.8763 0.8763 0.5943 0.5943 0.6621 0.6621 0.5998 0.3996 0.3996 0.2978 0.2978 0.1067 0.1421 0.3086 free energy = -0.796710012044E+03 energy without entropy= -0.796667306575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 19) --------------------------------------- POTLOK: cpu time 0.0678: real time 0.0678 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 138.6090: real time 138.6252 CHARGE: cpu time 0.6595: real time 0.6596 MIXING: cpu time 0.0054: real time 0.0054 -------------------------------------------- LOOP: cpu time 139.3483: real time 139.3646 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.3741162E-02 (-0.6729583E-03) number of electron 519.0000006 magnetization augmentation part 5.5191339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7485 2.1516 1.7968 1.2902 1.2902 1.0245 0.8983 0.8983 0.6183 0.6183 0.4498 0.4498 0.3875 0.3875 0.1067 0.3674 0.1421 0.2982 0.2982 free energy = -0.796713753205E+03 energy without entropy= -0.796684234031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 20) --------------------------------------- POTLOK: cpu time 0.0674: real time 0.0675 SETDIJ: cpu time 0.0089: real time 0.0089 EDDAV: cpu time 170.6550: real time 170.6766 CHARGE: cpu time 0.6078: real time 0.6078 MIXING: cpu time 0.0053: real time 0.0053 -------------------------------------------- LOOP: cpu time 171.3445: real time 171.3662 eigenvalue-minimisations : 4368 total energy-change (2. order) : 0.7932915E-01 (-0.8074229E-03) number of electron 519.0000007 magnetization augmentation part 5.5419266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 2.3338 1.9028 1.9028 1.0229 0.8133 0.8133 0.8438 0.6313 0.6313 0.6413 0.5294 0.4264 0.4264 0.4169 0.2981 0.2981 0.1067 0.1421 0.3234 free energy = -0.796634424050E+03 energy without entropy= -0.796657421605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 21) --------------------------------------- POTLOK: cpu time 0.0713: real time 0.0714 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 149.1865: real time 149.2037 CHARGE: cpu time 0.6060: real time 0.6060 MIXING: cpu time 0.0060: real time 0.0060 -------------------------------------------- LOOP: cpu time 149.8764: real time 149.8937 eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1151690E+00 (-0.8378873E-03) number of electron 519.0000006 magnetization augmentation part 5.4967778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7536 2.3205 2.3205 1.3134 1.3134 1.0200 0.7079 0.7079 0.5865 0.5865 0.6355 0.6355 0.5337 0.3866 0.3866 0.4357 0.2981 0.2981 0.1067 0.1421 0.3372 free energy = -0.796519255082E+03 energy without entropy= -0.796498024732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 22) --------------------------------------- POTLOK: cpu time 0.0651: real time 0.0651 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 127.2046: real time 127.2217 CHARGE: cpu time 0.6965: real time 0.6965 MIXING: cpu time 0.0057: real time 0.0057 -------------------------------------------- LOOP: cpu time 127.9790: real time 127.9962 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2228603E-01 (-0.7184023E-02) number of electron 519.0000002 magnetization augmentation part 5.3142510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.3356 2.3356 1.2666 1.2666 0.9072 0.9072 0.7120 0.7120 0.5879 0.5879 0.5622 0.5622 0.3743 0.3743 0.1067 0.1421 0.2981 0.2981 0.4056 0.3290 0.1070 free energy = -0.796496969048E+03 energy without entropy= -0.796379349289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 23) --------------------------------------- POTLOK: cpu time 0.0718: real time 0.0718 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 122.7632: real time 122.7775 CHARGE: cpu time 0.6208: real time 0.6208 MIXING: cpu time 0.0085: real time 0.0085 -------------------------------------------- LOOP: cpu time 123.4708: real time 123.4851 eigenvalue-minimisations : 3108 total energy-change (2. order) :-0.1607097E-02 (-0.1014699E-02) number of electron 519.0000002 magnetization augmentation part 5.3752175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7332 2.3215 2.3215 1.3269 1.3269 1.0432 0.7549 0.7549 0.7216 0.7216 0.6011 0.6011 0.5969 0.4021 0.4021 0.1067 0.1421 0.2979 0.2979 0.3768 0.3768 0.3506 0.2856 free energy = -0.796498576146E+03 energy without entropy= -0.796409002611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 24) --------------------------------------- POTLOK: cpu time 0.0784: real time 0.0784 SETDIJ: cpu time 0.0076: real time 0.0076 EDDAV: cpu time 171.6557: real time 171.6786 CHARGE: cpu time 0.6077: real time 0.6077 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 172.3557: real time 172.3788 eigenvalue-minimisations : 4312 total energy-change (2. order) :-0.1324924E-01 (-0.3499947E-02) number of electron 518.9999998 magnetization augmentation part 5.2234617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7566 2.4967 1.9642 1.9642 1.0088 1.0088 0.8791 0.8791 0.9258 0.9258 0.5996 0.5996 0.5927 0.5927 0.3991 0.3991 0.1067 0.1421 0.2980 0.2980 0.3850 0.3850 0.3529 0.1996 free energy = -0.796511825390E+03 energy without entropy= -0.796350762270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 25) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 121.3112: real time 121.3290 CHARGE: cpu time 2.9578: real time 2.9582 MIXING: cpu time 0.0263: real time 0.0263 -------------------------------------------- LOOP: cpu time 124.3655: real time 124.3838 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2484497E-01 (-0.3068970E-01) number of electron 519.0000006 magnetization augmentation part 5.5217068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7677 2.5356 2.0972 2.0972 1.1587 1.1587 0.9026 0.9026 0.9047 0.6840 0.6840 0.5798 0.5798 0.5662 0.5662 0.3985 0.3985 0.1067 0.1421 0.2980 0.2980 0.4105 0.4105 0.3449 0.1987 free energy = -0.796536670364E+03 energy without entropy= -0.796530549435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 26) --------------------------------------- POTLOK: cpu time 0.1895: real time 0.1897 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 144.8343: real time 144.8495 CHARGE: cpu time 3.1142: real time 3.1144 MIXING: cpu time 0.0069: real time 0.0069 -------------------------------------------- LOOP: cpu time 148.1562: real time 148.1718 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3099250E-01 (-0.1733887E-01) number of electron 518.9999998 magnetization augmentation part 5.2605251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8073 2.6820 2.6820 2.1852 0.9198 0.9198 1.1363 1.1363 0.9872 0.9872 0.6065 0.6065 0.6958 0.6958 0.3942 0.3942 0.1067 0.1421 0.2980 0.2980 0.4239 0.4239 0.4828 0.4427 0.3412 0.1951 free energy = -0.796505677861E+03 energy without entropy= -0.796362854662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 27) --------------------------------------- POTLOK: cpu time 0.0641: real time 0.0641 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 138.0721: real time 138.0889 CHARGE: cpu time 0.6041: real time 0.6041 MIXING: cpu time 0.0071: real time 0.0070 -------------------------------------------- LOOP: cpu time 138.7540: real time 138.7709 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.1135395E-01 (-0.1243787E-01) number of electron 519.0000004 magnetization augmentation part 5.4709710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7972 2.5929 2.5929 1.5280 1.5280 1.2918 0.9479 0.9479 1.0310 1.0310 0.8107 0.6050 0.6050 0.6599 0.6599 0.5368 0.3939 0.3939 0.1067 0.1421 0.2980 0.2980 0.3974 0.3974 0.3990 0.3379 0.1945 free energy = -0.796517031812E+03 energy without entropy= -0.796471046600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 28) --------------------------------------- POTLOK: cpu time 0.0728: real time 0.0729 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 117.0216: real time 117.0436 CHARGE: cpu time 0.6850: real time 0.6853 MIXING: cpu time 0.0512: real time 0.0512 -------------------------------------------- LOOP: cpu time 117.8374: real time 117.8597 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1433131E-01 (-0.1960837E-02) number of electron 519.0000002 magnetization augmentation part 5.3891024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7987 2.9408 2.5739 1.6089 1.6089 0.9393 0.9393 1.0942 1.0942 1.0554 0.8059 0.6055 0.6055 0.6621 0.6621 0.3948 0.3948 0.1067 0.5227 0.5227 0.1421 0.2980 0.2980 0.3887 0.3887 0.3842 0.3336 0.1945 free energy = -0.796502700497E+03 energy without entropy= -0.796418024376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 29) --------------------------------------- POTLOK: cpu time 0.1225: real time 0.1225 SETDIJ: cpu time 0.0084: real time 0.0084 EDDAV: cpu time 134.7046: real time 134.7230 CHARGE: cpu time 0.5998: real time 0.6000 MIXING: cpu time 0.0076: real time 0.0076 -------------------------------------------- LOOP: cpu time 135.4429: real time 135.4614 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.4040209E-02 (-0.2338254E-02) number of electron 518.9999998 magnetization augmentation part 5.2795921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8231 3.3578 2.5843 1.8372 1.8372 0.9484 0.9484 1.1320 1.1320 0.9389 0.9389 0.7064 0.7064 0.6004 0.6004 0.5846 0.5846 0.3956 0.3956 0.1067 0.1421 0.2980 0.2980 0.3702 0.3702 0.3785 0.3294 0.3294 0.1947 free energy = -0.796506740707E+03 energy without entropy= -0.796368060852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 30) --------------------------------------- POTLOK: cpu time 0.0762: real time 0.0762 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 124.4931: real time 124.5101 CHARGE: cpu time 1.5679: real time 1.5679 MIXING: cpu time 0.0083: real time 0.0083 -------------------------------------------- LOOP: cpu time 126.1520: real time 126.1691 eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.3958558E-02 (-0.9730127E-03) number of electron 519.0000001 magnetization augmentation part 5.3505787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 3.3748 2.6685 2.0092 2.0092 0.9512 0.9512 1.1606 1.1606 0.7758 0.7758 0.8813 0.8813 0.6016 0.6016 0.6182 0.6182 0.3952 0.3952 0.1067 0.1421 0.2980 0.2980 0.3847 0.3847 0.4267 0.4267 0.3605 0.3356 0.1946 free energy = -0.796502782149E+03 energy without entropy= -0.796395594050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 31) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 112.9702: real time 112.9830 CHARGE: cpu time 0.6542: real time 0.6543 MIXING: cpu time 0.0086: real time 0.0086 -------------------------------------------- LOOP: cpu time 113.7027: real time 113.7156 eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.8508868E-03 (-0.7378606E-05) number of electron 519.0000001 magnetization augmentation part 5.3629344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8492 3.0842 3.0842 1.8857 1.8857 1.2371 1.2371 0.9477 0.9477 1.0587 1.0587 0.7521 0.7521 0.8103 0.6010 0.6010 0.6576 0.6576 0.3953 0.3953 0.5296 0.1067 0.1421 0.2980 0.2980 0.3867 0.3867 0.4069 0.3386 0.3386 0.1946 free energy = -0.796503633036E+03 energy without entropy= -0.796399890809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 32) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 114.3767: real time 114.3887 CHARGE: cpu time 3.7455: real time 3.7457 MIXING: cpu time 0.0089: real time 0.0089 -------------------------------------------- LOOP: cpu time 118.2008: real time 118.2129 eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.4016161E-03 (-0.7841953E-05) number of electron 519.0000001 magnetization augmentation part 5.3677840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 3.2629 3.2629 2.0810 1.3899 1.3899 1.4021 0.9470 0.9470 1.0925 1.0925 0.7449 0.7449 0.8479 0.6012 0.6012 0.6638 0.6638 0.6313 0.3952 0.3952 0.1067 0.1421 0.4983 0.2980 0.2980 0.3859 0.3859 0.4085 0.3401 0.3401 0.1946 free energy = -0.796504034652E+03 energy without entropy= -0.796403823374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 33) --------------------------------------- POTLOK: cpu time 0.0775: real time 0.0775 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 109.9631: real time 109.9839 CHARGE: cpu time 0.6530: real time 0.6532 MIXING: cpu time 0.0091: real time 0.0091 -------------------------------------------- LOOP: cpu time 110.7096: real time 110.7305 eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.1415111E-03 (-0.4125793E-05) number of electron 519.0000001 magnetization augmentation part 5.3664623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8680 3.3655 3.3655 1.9802 1.6019 1.6019 1.5231 0.9523 0.9523 1.0357 1.0357 0.7838 0.7838 0.8717 0.6016 0.6016 0.7687 0.6715 0.6715 0.3953 0.3953 0.1067 0.1421 0.2980 0.2980 0.4943 0.3859 0.3859 0.4345 0.4006 0.3383 0.3383 0.1946 free energy = -0.796504176163E+03 energy without entropy= -0.796403475604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 34) --------------------------------------- POTLOK: cpu time 0.0645: real time 0.0645 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 83.4310: real time 83.4453 -------------------------------------------- LOOP: cpu time 83.5039: real time 83.5182 eigenvalue-minimisations : 2212 total energy-change (2. order) : 0.8497525E-05 (-0.1083065E-05) number of electron 519.0000001 magnetization augmentation part 5.3664623 magnetization free energy = -0.796504167665E+03 energy without entropy= -0.796401223256E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -66.1888 2 -66.1904 3 -66.1882 4 -66.3455 5 -66.3441 6 -66.3450 7 -65.6569 8 -65.6568 9 -65.6575 10 -66.5932 11 -66.5924 12 -66.5930 13 -67.0016 14 -67.0014 15 -67.0010 16 -65.8245 17 -65.8241 18 -65.8239 19 -66.0179 20 -66.0178 21 -66.0176 22 -66.9136 23 -66.9129 24 -66.9128 25 -66.0210 26 -67.3341 27 -68.2087 28 -66.7601 29 -66.3877 30 -67.0662 31 -67.8227 32 -68.2207 33 -67.4480 34 -67.4483 35 -67.4446 36 -66.3405 37 -66.3405 38 -66.3407 39 -65.7448 40 -65.7447 41 -65.7453 42 -67.1652 43 -67.1653 44 -67.1669 45 -67.1576 46 -67.1583 47 -67.1577 48 -65.7297 49 -65.7295 50 -65.7293 51 -66.3389 52 -66.3404 53 -66.3380 54 -66.9484 55 -66.9485 56 -66.9482 57 -68.0601 58 -66.9514 59 -67.9650 60 -66.5016 61 -67.5270 62 -67.5631 63 -67.3944 64 -67.5432 65 -87.4302 66 -87.4282 67 -87.4350 68 -87.9851 69 -87.9854 70 -87.9859 71 -87.2297 72 -87.2302 73 -87.2304 74 -88.2636 75 -88.2644 76 -88.2662 77 -88.4980 78 -88.4976 79 -88.4983 80 -87.3128 81 -87.3134 82 -87.3126 83 -87.8032 84 -87.8047 85 -87.8036 86 -88.4677 87 -88.4688 88 -88.4676 89 -88.8917 90 -88.8906 91 -88.8903 92 -87.9169 93 -87.9165 94 -87.9168 95 -87.4950 96 -87.4953 97 -87.4953 98 -88.7407 99 -88.7406 100 -88.7410 101 -88.6096 102 -88.6100 103 -88.6097 104 -87.4764 105 -87.4761 106 -87.4761 107 -87.9909 108 -87.9911 109 -87.9908 110 -88.3739 111 -88.3741 112 -88.3740 113 -73.2807 E-fermi : 2.7994 XC(G=0): -7.5118 alpha+bet : -9.1424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.3732 2.00000 2 -19.7477 2.00000 3 -18.9029 2.00000 4 -18.5409 2.00000 5 -17.8906 2.00000 6 -17.4586 2.00000 7 -16.7963 2.00000 8 -15.9161 2.00000 9 -15.8945 2.00000 10 -15.6967 2.00000 11 -15.5506 2.00000 12 -15.5323 2.00000 13 -15.5317 2.00000 14 -15.3305 2.00000 15 -15.2528 2.00000 16 -15.2523 2.00000 17 -15.0469 2.00000 18 -15.0201 2.00000 19 -15.0198 2.00000 20 -14.9247 2.00000 21 -14.8856 2.00000 22 -14.8855 2.00000 23 -14.6926 2.00000 24 -14.6925 2.00000 25 -14.6737 2.00000 26 -14.4721 2.00000 27 -14.4564 2.00000 28 -14.4563 2.00000 29 -14.4208 2.00000 30 -14.2129 2.00000 31 -14.2126 2.00000 32 -14.1233 2.00000 33 -14.1232 2.00000 34 -14.0859 2.00000 35 -14.0236 2.00000 36 -14.0231 2.00000 37 -13.8939 2.00000 38 -13.8931 2.00000 39 -13.8303 2.00000 40 -13.6222 2.00000 41 -13.6206 2.00000 42 -13.4510 2.00000 43 -13.3248 2.00000 44 -13.3244 2.00000 45 -13.3005 2.00000 46 -13.2195 2.00000 47 -13.2188 2.00000 48 -13.1320 2.00000 49 -12.9006 2.00000 50 -12.8578 2.00000 51 -12.8575 2.00000 52 -12.6820 2.00000 53 -12.6818 2.00000 54 -12.6100 2.00000 55 -12.5591 2.00000 56 -12.3958 2.00000 57 -12.3956 2.00000 58 -12.2888 2.00000 59 -12.1059 2.00000 60 -11.8439 2.00000 61 -11.5322 2.00000 62 -11.1755 2.00000 63 -10.2771 2.00000 64 -9.5304 2.00000 65 -8.6301 2.00000 66 -8.2197 2.00000 67 -8.2192 2.00000 68 -7.9092 2.00000 69 -7.9089 2.00000 70 -7.9025 2.00000 71 -7.7590 2.00000 72 -7.7587 2.00000 73 -7.5622 2.00000 74 -7.5619 2.00000 75 -7.4384 2.00000 76 -7.4381 2.00000 77 -7.2653 2.00000 78 -7.2652 2.00000 79 -7.2105 2.00000 80 -7.0798 2.00000 81 -7.0328 2.00000 82 -7.0325 2.00000 83 -7.0079 2.00000 84 -7.0079 2.00000 85 -6.9984 2.00000 86 -6.9283 2.00000 87 -6.8071 2.00000 88 -6.7992 2.00000 89 -6.7990 2.00000 90 -6.6800 2.00000 91 -6.6329 2.00000 92 -6.6328 2.00000 93 -6.5197 2.00000 94 -6.5195 2.00000 95 -6.4963 2.00000 96 -6.3660 2.00000 97 -6.2956 2.00000 98 -6.0722 2.00000 99 -6.0718 2.00000 100 -5.7619 2.00000 101 -5.7607 2.00000 102 -5.6327 2.00000 103 -5.5490 2.00000 104 -5.5482 2.00000 105 -5.3944 2.00000 106 -5.2224 2.00000 107 -5.2222 2.00000 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158 -2.8872 2.00000 159 -2.8619 2.00000 160 -2.8617 2.00000 161 -2.8422 2.00000 162 -2.7134 2.00000 163 -2.7130 2.00000 164 -2.7038 2.00000 165 -2.5777 2.00000 166 -2.5535 2.00000 167 -2.5532 2.00000 168 -2.2702 2.00000 169 -2.2695 2.00000 170 -2.1417 2.00000 171 -2.0661 2.00000 172 -2.0657 2.00000 173 -1.9931 2.00000 174 -1.9431 2.00000 175 -1.9430 2.00000 176 -1.8554 2.00000 177 -1.8551 2.00000 178 -1.8032 2.00000 179 -1.7533 2.00000 180 -1.7529 2.00000 181 -1.6965 2.00000 182 -1.6825 2.00000 183 -1.6825 2.00000 184 -1.5985 2.00000 185 -1.5981 2.00000 186 -1.5838 2.00000 187 -1.5447 2.00000 188 -1.5444 2.00000 189 -1.4045 2.00000 190 -1.4041 2.00000 191 -1.3890 2.00000 192 -1.3536 2.00000 193 -1.3533 2.00000 194 -1.2938 2.00000 195 -1.2463 2.00000 196 -1.2117 2.00000 197 -1.2116 2.00000 198 -1.0514 2.00000 199 -1.0511 2.00000 200 -1.0240 2.00000 201 -1.0237 2.00000 202 -0.9780 2.00000 203 -0.8215 2.00000 204 -0.8205 2.00000 205 -0.8203 2.00000 206 -0.7746 2.00000 207 -0.6973 2.00000 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1.174908 1.636265 0.52999 1.78341 38.03540 -0.001302 -0.000107 -0.124064 ----------------------------------------------------------------------------------- total drift: 0.003227 0.003229 0.019481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -796.5041676654 eV energy without entropy= -796.4012232565 energy(sigma->0) = -796.46985286 d Force = 0.7878816E+01[-0.401E+02, 0.558E+02] d Energy = 0.7198368E+01 0.680E+00 d Force =-0.1196074E+04[-0.141E+04,-0.986E+03] d Ewald =-0.1205694E+04 0.962E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2804: real time 0.2804 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -7.198368 1 .order -7.878816 -55.820291 40.062658 (g-gl).g = 0.719E+02 g.g = 0.781E+02 gl.gl = 0.912E+02 g(Force) = 0.781E+02 g(Stress)= 0.000E+00 ortho =-0.109E+01 gamma = 0.78806 trial = 0.72259 opt step = 0.41314 (harmonic = 0.42067) maximal distance =0.20255030 next E = -805.136121 (d E = -15.83032) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0662: real time 0.0662 FEWALD: cpu time 0.0050: real time 0.0050 ORTHCH: cpu time 15.3739: real time 15.3769 LOOP+: cpu time 4858.8662: real time 4859.5007 --------------------------------------- Iteration 8( 1) --------------------------------------- POTLOK: cpu time 0.0803: real time 0.0803 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 110.0236: real time 110.0355 CHARGE: cpu time 0.6080: real time 0.6080 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 110.7209: real time 110.7329 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4743769E+01 (-0.1703334E+03) number of electron 518.9999972 magnetization augmentation part 5.3103187 magnetization free energy = -0.801247944917E+03 energy without entropy= -0.801164655161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- POTLOK: cpu time 0.0656: real time 0.0656 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 148.0773: real time 148.0977 CHARGE: cpu time 0.6889: real time 0.6891 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 148.8406: real time 148.8612 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.7533528E+01 (-0.9104982E+01) number of electron 518.9999937 magnetization augmentation part 4.2653373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1579 0.1579 free energy = -0.808781472586E+03 energy without entropy= -0.808777697305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- POTLOK: cpu time 0.0659: real time 0.0659 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 136.3466: real time 136.3740 CHARGE: cpu time 0.6462: real time 0.6462 MIXING: cpu time 0.0018: real time 0.0018 -------------------------------------------- LOOP: cpu time 137.0670: real time 137.0945 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.4985112E+00 (-0.2345369E+02) number of electron 518.9999980 magnetization augmentation part 5.8763906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3995 0.6855 0.1136 free energy = -0.808282961378E+03 energy without entropy= -0.808269590825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- POTLOK: cpu time 0.0734: real time 0.0734 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 133.1995: real time 133.2175 CHARGE: cpu time 3.8670: real time 3.8672 MIXING: cpu time 0.0098: real time 0.0098 -------------------------------------------- LOOP: cpu time 137.1563: real time 137.1746 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.1249648E+01 (-0.6860701E+00) number of electron 518.9999982 magnetization augmentation part 5.5109578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3974 0.1192 0.5365 0.5365 free energy = -0.807033312959E+03 energy without entropy= -0.807048919726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- POTLOK: cpu time 0.1805: real time 0.1805 SETDIJ: cpu time 0.0109: real time 0.0109 EDDAV: cpu time 134.9561: real time 134.9762 CHARGE: cpu time 0.7895: real time 0.7897 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 135.9403: real time 135.9606 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1555002E+01 (-0.4069704E+01) number of electron 518.9999970 magnetization augmentation part 5.8165386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4666 0.8235 0.8235 0.1204 0.0991 free energy = -0.808588315353E+03 energy without entropy= -0.808660120224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- POTLOK: cpu time 0.0703: real time 0.0703 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 161.4663: real time 161.4891 CHARGE: cpu time 0.6055: real time 0.6056 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 162.1521: real time 162.1750 eigenvalue-minimisations : 3948 total energy-change (2. order) : 0.2608191E+01 (-0.2688023E+01) number of electron 518.9999978 magnetization augmentation part 5.5562411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5885 1.1672 1.1672 0.3876 0.1186 0.1018 free energy = -0.805980124682E+03 energy without entropy= -0.805983808147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- POTLOK: cpu time 0.2538: real time 0.2539 SETDIJ: cpu time 0.0163: real time 0.0163 EDDAV: cpu time 143.0923: real time 143.1067 CHARGE: cpu time 0.6019: real time 0.6019 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 143.9666: real time 143.9811 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1030965E+01 (-0.2931103E+00) number of electron 518.9999978 magnetization augmentation part 5.5117102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6187 1.3025 1.3025 0.4425 0.4425 0.1190 0.1030 free energy = -0.804949159307E+03 energy without entropy= -0.804876756032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- POTLOK: cpu time 0.0658: real time 0.0658 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 135.0267: real time 135.0451 CHARGE: cpu time 0.6462: real time 0.6464 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 135.7482: real time 135.7669 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.2502046E+01 (-0.3950662E+01) number of electron 518.9999934 magnetization augmentation part 3.9328555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5753 1.3683 1.3683 0.4962 0.4962 0.1161 0.1015 0.0807 free energy = -0.807451205796E+03 energy without entropy= -0.807437269414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- POTLOK: cpu time 0.0646: real time 0.0646 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 156.5963: real time 156.6141 CHARGE: cpu time 0.6041: real time 0.6041 MIXING: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 157.2760: real time 157.2938 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.2580648E+01 (-0.1059945E+01) number of electron 518.9999957 magnetization augmentation part 4.9116250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5800 1.4301 1.4301 0.5649 0.5649 0.3054 0.1041 0.1205 0.1205 free energy = -0.804870557989E+03 energy without entropy= -0.804702732680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- POTLOK: cpu time 0.0710: real time 0.0710 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 131.3142: real time 131.3333 CHARGE: cpu time 0.7684: real time 0.7684 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 132.1684: real time 132.1875 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.4817670E+00 (-0.2922165E+00) number of electron 518.9999952 magnetization augmentation part 4.2894175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5959 1.5230 1.5230 0.6638 0.6638 0.3292 0.3292 0.1045 0.1132 0.1132 free energy = -0.805352324974E+03 energy without entropy= -0.805187119743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0720 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 132.7253: real time 132.7404 CHARGE: cpu time 0.7042: real time 0.7043 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 133.5113: real time 133.5264 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.6271681E+00 (-0.1194724E+01) number of electron 518.9999981 magnetization augmentation part 5.4340019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5819 1.8397 1.2462 0.6739 0.6739 0.3756 0.3392 0.3392 0.1044 0.1137 0.1137 free energy = -0.804725156863E+03 energy without entropy= -0.804766837266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 12) --------------------------------------- POTLOK: cpu time 0.0688: real time 0.0689 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 174.0774: real time 174.1010 CHARGE: cpu time 3.7938: real time 3.7946 MIXING: cpu time 0.0164: real time 0.0164 -------------------------------------------- LOOP: cpu time 177.9629: real time 177.9874 eigenvalue-minimisations : 3780 total energy-change (2. order) :-0.2374524E+00 (-0.4241345E+00) number of electron 518.9999952 magnetization augmentation part 4.6299527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6226 2.1502 1.0574 0.9316 0.9316 0.6455 0.3132 0.3132 0.1750 0.1044 0.1134 0.1134 free energy = -0.804962609297E+03 energy without entropy= -0.804733320995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 13) --------------------------------------- POTLOK: cpu time 0.1769: real time 0.1769 SETDIJ: cpu time 0.0119: real time 0.0119 EDDAV: cpu time 128.6480: real time 128.6645 CHARGE: cpu time 0.5936: real time 0.5936 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 129.4343: real time 129.4508 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.2944555E+00 (-0.3544417E+00) number of electron 518.9999975 magnetization augmentation part 5.4029014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6072 2.2013 1.0479 1.0479 0.7283 0.7283 0.3740 0.3740 0.2587 0.1954 0.1044 0.1134 0.1134 free energy = -0.804668153788E+03 energy without entropy= -0.804624002315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 14) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0640 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 155.9220: real time 155.9419 CHARGE: cpu time 0.7576: real time 0.7577 MIXING: cpu time 0.0041: real time 0.0041 -------------------------------------------- LOOP: cpu time 156.7545: real time 156.7744 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.2987448E-02 (-0.3779361E-02) number of electron 518.9999970 magnetization augmentation part 5.2173028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 2.3374 1.3078 1.3078 0.8553 0.6597 0.6597 0.3802 0.3802 0.2680 0.1866 0.1044 0.1134 0.1134 free energy = -0.804665166341E+03 energy without entropy= -0.804508654806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 15) --------------------------------------- POTLOK: cpu time 0.0667: real time 0.0667 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 164.9531: real time 164.9739 CHARGE: cpu time 3.9630: real time 3.9632 MIXING: cpu time 0.0191: real time 0.0191 -------------------------------------------- LOOP: cpu time 169.0083: real time 169.0293 eigenvalue-minimisations : 4060 total energy-change (2. order) : 0.7529641E-02 (-0.2114452E-02) number of electron 518.9999971 magnetization augmentation part 5.2284193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 2.3786 1.4781 1.4781 0.8704 0.6626 0.6626 0.6793 0.3869 0.3869 0.2708 0.1860 0.1134 0.1134 0.1044 free energy = -0.804657636700E+03 energy without entropy= -0.804500481106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 16) --------------------------------------- POTLOK: cpu time 0.1852: real time 0.1854 SETDIJ: cpu time 0.0122: real time 0.0122 EDDAV: cpu time 144.5950: real time 144.6139 CHARGE: cpu time 0.6075: real time 0.6075 MIXING: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 145.4051: real time 145.4242 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7140971E-03 (-0.6758186E-03) number of electron 518.9999974 magnetization augmentation part 5.3120470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7013 2.3626 1.5556 1.5556 0.9170 0.6610 0.6610 0.6312 0.6312 0.3776 0.3776 0.2721 0.1860 0.1134 0.1134 0.1044 free energy = -0.804658350797E+03 energy without entropy= -0.804542159997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 17) --------------------------------------- POTLOK: cpu time 0.0742: real time 0.0742 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 132.8168: real time 132.8334 CHARGE: cpu time 0.5959: real time 0.5960 MIXING: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 133.4986: real time 133.5153 eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.1883264E-02 (-0.7378929E-04) number of electron 518.9999974 magnetization augmentation part 5.3264499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7419 2.2678 1.7641 1.7641 0.9833 0.8899 0.8899 0.6513 0.6513 0.4464 0.3864 0.3864 0.2716 0.1860 0.1134 0.1134 0.1044 free energy = -0.804660234061E+03 energy without entropy= -0.804552795846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 18) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0080: real time 0.0080 EDDAV: cpu time 145.0932: real time 145.1134 CHARGE: cpu time 0.6092: real time 0.6092 MIXING: cpu time 0.0059: real time 0.0059 -------------------------------------------- LOOP: cpu time 145.7803: real time 145.8005 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.2189655E-02 (-0.3869104E-04) number of electron 518.9999973 magnetization augmentation part 5.2955488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 2.4306 1.8879 1.8879 1.0176 0.9779 0.9779 0.7407 0.6487 0.6487 0.4006 0.3810 0.3810 0.2716 0.1860 0.1134 0.1134 0.1044 free energy = -0.804658044406E+03 energy without entropy= -0.804533462395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 19) --------------------------------------- POTLOK: cpu time 0.1170: real time 0.1170 SETDIJ: cpu time 0.0299: real time 0.0299 EDDAV: cpu time 141.7303: real time 141.7509 CHARGE: cpu time 0.7225: real time 0.7225 MIXING: cpu time 0.0051: real time 0.0051 -------------------------------------------- LOOP: cpu time 142.6048: real time 142.6255 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.6153399E-03 (-0.4013068E-04) number of electron 518.9999972 magnetization augmentation part 5.2615499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7769 2.5474 1.8646 1.8646 1.0801 1.0801 1.0085 0.6529 0.6529 0.6522 0.6522 0.3816 0.3816 0.3771 0.2716 0.1860 0.1134 0.1134 0.1044 free energy = -0.804658659746E+03 energy without entropy= -0.804514991184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 20) --------------------------------------- POTLOK: cpu time 0.0777: real time 0.0778 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 115.2234: real time 115.2390 CHARGE: cpu time 0.7445: real time 0.7446 MIXING: cpu time 0.0054: real time 0.0054 -------------------------------------------- LOOP: cpu time 116.0575: real time 116.0733 eigenvalue-minimisations : 2884 total energy-change (2. order) : 0.1830189E-04 (-0.1839404E-04) number of electron 518.9999973 magnetization augmentation part 5.2920137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8015 2.4147 2.0935 2.0935 1.1235 1.1235 1.0693 0.7545 0.7545 0.6539 0.6539 0.5587 0.3817 0.3817 0.3828 0.2716 0.1860 0.1134 0.1134 0.1044 free energy = -0.804658641444E+03 energy without entropy= -0.804530276336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 21) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0080: real time 0.0080 EDDAV: cpu time 112.3778: real time 112.3925 CHARGE: cpu time 0.6930: real time 0.6930 MIXING: cpu time 0.0058: real time 0.0058 -------------------------------------------- LOOP: cpu time 113.1489: real time 113.1635 eigenvalue-minimisations : 2380 total energy-change (2. order) :-0.8837649E-04 (-0.3292520E-05) number of electron 518.9999973 magnetization augmentation part 5.2851263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8421 2.4202 2.4202 2.1060 1.3041 1.3041 0.9159 0.9159 0.8565 0.8565 0.6507 0.6507 0.5036 0.3830 0.3830 0.3835 0.2716 0.1860 0.1134 0.1134 0.1044 free energy = -0.804658729821E+03 energy without entropy= -0.804527709366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 22) --------------------------------------- POTLOK: cpu time 0.0757: real time 0.0757 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 91.9951: real time 92.0049 CHARGE: cpu time 0.6130: real time 0.6131 MIXING: cpu time 0.0069: real time 0.0069 -------------------------------------------- LOOP: cpu time 92.6973: real time 92.7071 eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.1737870E-03 (-0.3186692E-05) number of electron 518.9999972 magnetization augmentation part 5.2777328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 2.5310 2.5310 2.1017 1.3759 1.3759 0.9275 0.9275 0.8671 0.8671 0.6497 0.6497 0.4612 0.4612 0.3819 0.3819 0.3847 0.2716 0.1134 0.1134 0.1044 0.1860 free energy = -0.804658903608E+03 energy without entropy= -0.804523583367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 23) --------------------------------------- POTLOK: cpu time 0.0705: real time 0.0705 SETDIJ: cpu time 0.0071: real time 0.0072 EDDAV: cpu time 108.8787: real time 108.8935 CHARGE: cpu time 0.7971: real time 0.7972 MIXING: cpu time 0.0061: real time 0.0061 -------------------------------------------- LOOP: cpu time 109.7595: real time 109.7745 eigenvalue-minimisations : 2212 total energy-change (2. order) :-0.1062625E-03 (-0.1176747E-05) number of electron 518.9999972 magnetization augmentation part 5.2772898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 2.6064 2.6064 2.3599 1.4819 1.4819 0.9550 0.9550 0.8720 0.8064 0.8064 0.6493 0.6493 0.5413 0.1134 0.1134 0.1044 0.1860 0.2716 0.3826 0.3826 0.3857 0.3604 free energy = -0.804659009870E+03 energy without entropy= -0.804523302064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 24) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 95.5478: real time 95.5603 CHARGE: cpu time 0.6089: real time 0.6090 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 96.2333: real time 96.2458 eigenvalue-minimisations : 2212 total energy-change (2. order) :-0.1250597E-03 (-0.1499596E-05) number of electron 518.9999972 magnetization augmentation part 5.2791582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9190 3.0603 3.0603 2.0207 1.6787 1.6787 1.0862 1.0862 1.0478 0.7934 0.7934 0.6504 0.6504 0.7131 0.5278 0.1134 0.1134 0.1044 0.1860 0.2716 0.3827 0.3827 0.3839 0.3519 free energy = -0.804659134930E+03 energy without entropy= -0.804524294050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 25) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0637 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 109.5277: real time 109.5413 CHARGE: cpu time 0.6943: real time 0.6945 MIXING: cpu time 0.0067: real time 0.0067 -------------------------------------------- LOOP: cpu time 110.2994: real time 110.3133 eigenvalue-minimisations : 2212 total energy-change (2. order) :-0.1375980E-03 (-0.1718078E-05) number of electron 518.9999973 magnetization augmentation part 5.2824913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9457 3.6404 2.7071 2.2839 1.7003 1.7003 1.0594 1.0594 0.9984 0.9984 0.8445 0.8445 0.6502 0.6502 0.7481 0.5222 0.1134 0.1134 0.1044 0.1860 0.2716 0.3827 0.3827 0.3843 0.3509 free energy = -0.804659272528E+03 energy without entropy= -0.804526154640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 26) --------------------------------------- POTLOK: cpu time 0.0646: real time 0.0646 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 108.5222: real time 108.5359 CHARGE: cpu time 0.7602: real time 0.7602 MIXING: cpu time 0.0067: real time 0.0067 -------------------------------------------- LOOP: cpu time 109.3607: real time 109.3744 eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.6410476E-04 (-0.5328755E-06) number of electron 518.9999972 magnetization augmentation part 5.2800260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 4.3622 2.6083 2.6083 1.7526 1.7526 1.1671 1.1671 1.0130 1.0130 0.8243 0.8243 0.8190 0.6504 0.6504 0.6545 0.1134 0.1134 0.1044 0.5181 0.1860 0.2716 0.3827 0.3827 0.3843 0.3504 free energy = -0.804659336633E+03 energy without entropy= -0.804524986377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 27) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 90.3803: real time 90.3921 CHARGE: cpu time 0.6070: real time 0.6070 MIXING: cpu time 0.0072: real time 0.0072 -------------------------------------------- LOOP: cpu time 91.0644: real time 91.0763 eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.4488323E-04 (-0.3974027E-06) number of electron 518.9999972 magnetization augmentation part 5.2802611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 5.0913 2.7248 2.6097 1.7917 1.7917 1.2969 1.2969 0.9773 0.9773 0.9568 0.8170 0.8170 0.6505 0.6505 0.7038 0.1044 0.1134 0.1134 0.5237 0.1860 0.2716 0.3828 0.3828 0.3862 0.3888 0.3507 free energy = -0.804659381516E+03 energy without entropy= -0.804525081006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 28) --------------------------------------- POTLOK: cpu time 0.0641: real time 0.0641 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 84.2179: real time 84.2290 CHARGE: cpu time 0.7152: real time 0.7152 MIXING: cpu time 0.0073: real time 0.0073 -------------------------------------------- LOOP: cpu time 85.0113: real time 85.0224 eigenvalue-minimisations : 1820 total energy-change (2. order) :-0.1534981E-04 (-0.1264102E-06) number of electron 518.9999972 magnetization augmentation part 5.2811166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 5.6207 2.6320 2.6320 1.8189 1.8189 1.2936 1.2936 1.0223 1.0223 1.0766 0.8077 0.8077 0.6505 0.6505 0.7837 0.7837 0.1044 0.1134 0.1134 0.5178 0.1860 0.2716 0.3827 0.3827 0.3842 0.3502 0.3650 free energy = -0.804659396866E+03 energy without entropy= -0.804525518616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 29) --------------------------------------- POTLOK: cpu time 0.0794: real time 0.0794 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 87.3469: real time 87.3613 CHARGE: cpu time 0.6063: real time 0.6064 MIXING: cpu time 0.0077: real time 0.0077 -------------------------------------------- LOOP: cpu time 88.0471: real time 88.0615 eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1179199E-04 (-0.8085233E-07) number of electron 518.9999973 magnetization augmentation part 5.2815906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 6.2305 2.8235 2.8235 2.0385 1.6366 1.6366 1.2124 1.2124 1.2431 0.9284 0.9284 0.9011 0.8412 0.8412 0.6505 0.6505 0.7028 0.1044 0.1134 0.1134 0.5196 0.1860 0.2716 0.3827 0.3827 0.3842 0.3505 0.3617 free energy = -0.804659408658E+03 energy without entropy= -0.804525803612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 30) --------------------------------------- POTLOK: cpu time 0.0755: real time 0.0755 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 93.1022: real time 93.1133 -------------------------------------------- LOOP: cpu time 93.1902: real time 93.2013 eigenvalue-minimisations : 1820 total energy-change (2. order) :-0.8975832E-05 (-0.7538662E-07) number of electron 518.9999973 magnetization augmentation part 5.2815906 magnetization free energy = -0.804659417634E+03 energy without entropy= -0.804525570992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.6502 2 -65.6517 3 -65.6496 4 -66.7865 5 -66.7855 6 -66.7861 7 -66.4110 8 -66.4108 9 -66.4114 10 -66.7118 11 -66.7113 12 -66.7115 13 -67.0450 14 -67.0453 15 -67.0450 16 -66.4962 17 -66.4958 18 -66.4956 19 -66.5809 20 -66.5808 21 -66.5807 22 -66.6381 23 -66.6377 24 -66.6376 25 -65.8700 26 -67.3607 27 -67.9604 28 -66.6473 29 -66.8802 30 -66.8748 31 -67.7770 32 -67.8596 33 -67.1585 34 -67.1588 35 -67.1548 36 -66.7621 37 -66.7619 38 -66.7621 39 -66.3379 40 -66.3377 41 -66.3380 42 -67.0398 43 -67.0398 44 -67.0406 45 -67.1981 46 -67.1982 47 -67.1981 48 -66.3227 49 -66.3226 50 -66.3226 51 -66.6549 52 -66.6559 53 -66.6543 54 -66.5888 55 -66.5890 56 -66.5887 57 -67.9583 58 -67.4728 59 -67.5624 60 -66.5308 61 -68.0109 62 -67.8619 63 -67.5881 64 -66.9016 65 -87.3352 66 -87.3335 67 -87.3404 68 -88.2918 69 -88.2920 70 -88.2921 71 -87.7458 72 -87.7461 73 -87.7462 74 -88.1960 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OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 500.63181 500.63181 500.63181 Ewald 188320.57694188329.21971************ 0.92029 3.87662 3.46543 Hartree194866.39430194874.19123************ 0.72802 3.56956 2.78591 E(xc) -2062.95042 -2062.94661 -2057.46022 0.00158 0.00017 0.00077 Local ************************379844.67870 -1.69429 -7.46416 -6.21209 n-local 790.69223 790.66411 898.38180 0.02408 -0.00521 0.01292 augment -165.07767 -165.07799 -179.20362 -0.01506 0.00188 0.00180 Kinetic 8140.85529 8140.58059 7589.35128 -0.30978 0.01773 -0.08483 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.9807268 -8.4306970 -177.4976625 -0.3451621 -0.0033964 -0.0300924 in kB -6.8211646 -7.2057562 -151.7080834 -0.2950117 -0.0029029 -0.0257201 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0.119E+04 -.117E+02 0.497E+01 -.119E+04 0.166E+01 -.364E+01 0.192E+01 -.205E-03 0.236E-03 -.130E-02 -.451E+01 0.987E+01 0.119E+04 0.155E+01 -.126E+02 -.119E+04 0.232E+01 0.326E+01 0.192E+01 -.114E-03 -.294E-03 -.129E-02 -.595E+00 -.724E+00 -.763E+03 0.620E+00 0.737E+00 0.764E+03 -.260E-01 -.156E-01 -.125E+01 0.133E-04 0.603E-04 -.398E-02 ----------------------------------------------------------------------------------------------- -.104E+00 0.116E+00 -.880E+02 0.357E-13 -.561E-12 -.159E-11 0.106E+00 -.110E+00 0.878E+02 0.843E-04 0.185E-03 0.185E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -1.10426 2.55778 32.51226 -0.416556 0.680338 -1.392557 2.02860 4.15799 32.51232 -0.381266 -0.675169 -1.391951 -0.92458 6.07202 32.51209 0.795254 0.018844 -1.396399 -1.01416 2.35540 26.01924 -1.783688 0.572259 -0.148817 2.15880 4.33810 26.01913 0.397425 -1.829557 -0.150890 -1.14471 6.09471 26.01921 1.388459 1.258202 -0.149765 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22.74042 -0.760692 0.972869 1.067428 5.85396 0.34204 22.74050 -0.462644 -1.144241 1.066481 4.12582 4.90480 16.36240 0.816576 -1.018550 0.769799 1.07263 1.12083 16.36237 0.475118 1.212480 0.771652 5.87623 0.36858 16.36259 -1.286996 -0.196273 0.770467 4.19009 4.67401 9.92617 0.881342 1.837540 -0.902568 1.24048 1.29176 9.92620 -2.032414 -0.156632 -0.902338 5.64442 0.42839 9.92616 1.151371 -1.681501 -0.902382 5.47404 2.38022 31.04086 -0.915803 0.444833 -0.636421 2.58517 3.55017 31.04065 0.070242 -1.018446 -0.638413 3.01585 0.46385 31.04071 0.845716 0.573278 -0.637177 5.28654 2.15609 24.59122 -1.902149 2.029898 -0.423784 2.87277 3.50023 24.59114 -0.807820 -2.661703 -0.422620 2.91564 0.73781 24.59120 2.710423 0.632719 -0.422758 5.26729 2.12178 18.38415 -1.851969 2.162748 0.491218 2.91213 3.50079 18.38415 -0.947706 -2.685965 0.491509 2.89541 0.77166 18.38415 2.801317 0.524181 0.490922 5.33961 2.19859 11.97998 -2.472661 1.531912 0.208800 2.80940 3.52492 11.97996 -0.089524 -2.905488 0.209208 2.92589 0.67058 11.97996 2.565430 1.375397 0.209476 -0.76622 5.74382 27.78523 2.455580 -1.614949 -1.224236 -0.89948 2.85861 27.78521 0.169502 2.934952 -1.222912 1.66582 4.18578 27.78513 -2.624443 -1.318738 -1.224028 -0.79351 5.62664 21.47740 2.677350 -0.450086 0.180296 -0.78440 2.89361 21.47741 -0.949274 2.545003 0.178564 1.57795 4.26798 21.47741 -1.728028 -2.094555 0.179292 -0.81326 5.64531 15.25122 3.144308 -0.841992 0.198693 -0.79077 2.86725 15.25118 -0.843869 3.145615 0.199522 1.60398 4.27565 15.25123 -2.301018 -2.300532 0.198976 -0.60721 5.60309 8.71668 -0.121064 -0.805010 1.539718 -0.85711 3.06674 8.71669 0.756695 0.297423 1.540930 1.46436 4.11846 8.71668 -0.636712 0.506039 1.540098 0.53002 1.78355 38.03898 -0.001460 -0.002221 -0.115376 ----------------------------------------------------------------------------------- total drift: 0.002918 0.005555 -0.010485 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -804.6594176335 eV energy without entropy= -804.5255709921 energy(sigma->0) = -804.61480209 d Force = 0.8383806E+01[-0.389E+00, 0.172E+02] d Energy = 0.8155250E+01 0.229E+00 d Force = 0.5664379E+03[ 0.531E+03, 0.602E+03] d Ewald = 0.5668112E+03-0.373E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0732: real time 0.0732 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0595: real time 0.0595 FEWALD: cpu time 0.0037: real time 0.0037 ORTHCH: cpu time 11.0296: real time 11.0307 LOOP+: cpu time 3993.6174: real time 3994.1360 --------------------------------------- Iteration 9( 1) --------------------------------------- POTLOK: cpu time 0.2135: real time 0.2135 SETDIJ: cpu time 0.0094: real time 0.0094 EDDAV: cpu time 119.9254: real time 119.9389 CHARGE: cpu time 2.7050: real time 2.7059 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 122.8554: real time 122.8697 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9122184E+01 (-0.2228967E+03) number of electron 518.9999955 magnetization augmentation part 5.9452894 magnetization free energy = -0.813781593155E+03 energy without entropy= -0.813878416357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 123.9257: real time 123.9415 CHARGE: cpu time 0.6415: real time 0.6416 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 124.6388: real time 124.6548 eigenvalue-minimisations : 3220 total energy-change (2. order) :-0.3860760E+02 (-0.4533082E+02) number of electron 518.9999904 magnetization augmentation part 4.5710879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3713 0.3713 free energy = -0.852389190289E+03 energy without entropy= -0.852398620013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- POTLOK: cpu time 0.0755: real time 0.0755 SETDIJ: cpu time 0.0093: real time 0.0093 EDDAV: cpu time 150.9610: real time 150.9783 CHARGE: cpu time 0.7777: real time 0.7779 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 151.8259: real time 151.8433 eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1261043E+02 (-0.3709367E+02) number of electron 518.9999941 magnetization augmentation part 6.1480229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4821 0.7125 0.2518 free energy = -0.839778765275E+03 energy without entropy= -0.839809770158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 168.9893: real time 169.0098 CHARGE: cpu time 0.5684: real time 0.5684 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 169.6317: real time 169.6522 eigenvalue-minimisations : 4004 total energy-change (2. order) :-0.7114935E+01 (-0.3000194E+02) number of electron 518.9999958 magnetization augmentation part 5.6932087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3916 0.7183 0.2616 0.1949 free energy = -0.846893700009E+03 energy without entropy= -0.846824753670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- POTLOK: cpu time 0.0853: real time 0.0853 SETDIJ: cpu time 0.0142: real time 0.0142 EDDAV: cpu time 160.5705: real time 160.5959 CHARGE: cpu time 3.8623: real time 3.8627 MIXING: cpu time 0.0105: real time 0.0105 -------------------------------------------- LOOP: cpu time 164.5429: real time 164.5686 eigenvalue-minimisations : 3976 total energy-change (2. order) : 0.2380085E+02 (-0.2468520E+02) number of electron 518.9999951 magnetization augmentation part 6.0577740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4078 0.5547 0.5547 0.3737 0.1481 free energy = -0.823092847766E+03 energy without entropy= -0.823058727244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- POTLOK: cpu time 0.1798: real time 0.1798 SETDIJ: cpu time 0.0119: real time 0.0119 EDDAV: cpu time 139.0318: real time 139.0468 CHARGE: cpu time 3.2269: real time 3.2278 MIXING: cpu time 0.0121: real time 0.0121 -------------------------------------------- LOOP: cpu time 142.4626: real time 142.4785 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2175125E+01 (-0.1041625E+01) number of electron 518.9999951 magnetization augmentation part 5.9726049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4825 0.7207 0.7207 0.5245 0.2990 0.1476 free energy = -0.820917723020E+03 energy without entropy= -0.820904260953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- POTLOK: cpu time 0.1916: real time 0.1917 SETDIJ: cpu time 0.0164: real time 0.0164 EDDAV: cpu time 142.0352: real time 142.0546 CHARGE: cpu time 0.7587: real time 0.7588 MIXING: cpu time 0.0031: real time 0.0031 -------------------------------------------- LOOP: cpu time 143.0051: real time 143.0246 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1034412E+01 (-0.2003466E+00) number of electron 518.9999949 magnetization augmentation part 5.8844321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6130 1.1041 1.1041 0.5067 0.5067 0.3103 0.1462 free energy = -0.819883311226E+03 energy without entropy= -0.819936954462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 150.4881: real time 150.5097 CHARGE: cpu time 1.3826: real time 1.3829 MIXING: cpu time 0.0031: real time 0.0031 -------------------------------------------- LOOP: cpu time 151.9440: real time 151.9658 eigenvalue-minimisations : 3724 total energy-change (2. order) :-0.2968025E+01 (-0.4879641E+01) number of electron 518.9999909 magnetization augmentation part 4.2179950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5521 1.1366 1.1366 0.5055 0.5055 0.1456 0.2176 0.2176 free energy = -0.822851335978E+03 energy without entropy= -0.822848741520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 9) --------------------------------------- POTLOK: cpu time 0.0662: real time 0.0662 SETDIJ: cpu time 0.0082: real time 0.0082 EDDAV: cpu time 143.5026: real time 143.5210 CHARGE: cpu time 0.6011: real time 0.6011 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 144.1807: real time 144.1992 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3588396E+01 (-0.4697765E+01) number of electron 518.9999948 magnetization augmentation part 5.8902211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6236 1.4119 1.4119 0.6010 0.6010 0.3932 0.2853 0.1465 0.1377 free energy = -0.819262940070E+03 energy without entropy= -0.819241334685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 10) --------------------------------------- POTLOK: cpu time 0.0658: real time 0.0658 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 140.3896: real time 140.4092 CHARGE: cpu time 0.6038: real time 0.6038 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 141.0694: real time 141.0891 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.2092963E+00 (-0.8569601E-01) number of electron 518.9999949 magnetization augmentation part 5.9066159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 2.3613 1.0168 0.7278 0.7278 0.4839 0.4839 0.2650 0.1447 0.1489 free energy = -0.819053643809E+03 energy without entropy= -0.819045841682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 11) --------------------------------------- POTLOK: cpu time 0.0786: real time 0.0786 SETDIJ: cpu time 0.0085: real time 0.0085 EDDAV: cpu time 133.3053: real time 133.3418 CHARGE: cpu time 0.8226: real time 0.8228 MIXING: cpu time 0.0144: real time 0.0144 -------------------------------------------- LOOP: cpu time 134.2294: real time 134.2662 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.1955745E+00 (-0.4623024E-01) number of electron 518.9999949 magnetization augmentation part 5.8867329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7006 2.2637 1.0042 0.8065 0.8065 0.5895 0.5895 0.3851 0.2689 0.1482 0.1443 free energy = -0.819249218280E+03 energy without entropy= -0.819188467272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 12) --------------------------------------- POTLOK: cpu time 0.1790: real time 0.1790 SETDIJ: cpu time 0.0131: real time 0.0131 EDDAV: cpu time 148.8221: real time 148.8409 CHARGE: cpu time 0.7490: real time 0.7490 MIXING: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 149.7668: real time 149.7857 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.3586093E-01 (-0.5606623E-02) number of electron 518.9999949 magnetization augmentation part 5.8869687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7317 2.2943 0.9613 0.9613 0.9399 0.6830 0.6830 0.5351 0.4305 0.2673 0.1483 0.1444 free energy = -0.819285079209E+03 energy without entropy= -0.819228907628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 13) --------------------------------------- POTLOK: cpu time 0.0653: real time 0.0653 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 144.4543: real time 144.4737 CHARGE: cpu time 1.5781: real time 1.5782 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 146.1081: real time 146.1277 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.7906988E-01 (-0.2082780E-02) number of electron 518.9999949 magnetization augmentation part 5.8870905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7824 2.3626 1.2050 1.2050 0.8984 0.7568 0.7568 0.6193 0.6193 0.4053 0.2676 0.1483 0.1444 free energy = -0.819206009330E+03 energy without entropy= -0.819148967498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 14) --------------------------------------- POTLOK: cpu time 0.0643: real time 0.0643 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 144.1640: real time 144.1806 CHARGE: cpu time 0.6070: real time 0.6070 MIXING: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 144.8475: real time 144.8641 eigenvalue-minimisations : 3220 total energy-change (2. order) : 0.1358995E+00 (-0.2974374E-02) number of electron 518.9999949 magnetization augmentation part 5.8838219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7981 2.2715 1.2654 1.2654 0.9388 0.9388 0.6983 0.6983 0.6647 0.6647 0.4085 0.2675 0.1483 0.1444 free energy = -0.819070109809E+03 energy without entropy= -0.819023878748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 15) --------------------------------------- POTLOK: cpu time 0.0846: real time 0.0846 SETDIJ: cpu time 0.0106: real time 0.0106 EDDAV: cpu time 129.0408: real time 129.0548 CHARGE: cpu time 3.9880: real time 3.9883 MIXING: cpu time 0.0192: real time 0.0192 -------------------------------------------- LOOP: cpu time 133.1432: real time 133.1575 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1307587E+00 ( 0.5038659E-03) number of electron 518.9999951 magnetization augmentation part 5.9328269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7657 2.2757 1.2762 1.2762 0.9871 0.9871 0.6863 0.6863 0.6534 0.6534 0.4111 0.1444 0.1483 0.2671 0.2671 free energy = -0.818939351081E+03 energy without entropy= -0.818960431789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 16) --------------------------------------- POTLOK: cpu time 0.1895: real time 0.1895 SETDIJ: cpu time 0.0173: real time 0.0173 EDDAV: cpu time 141.3627: real time 141.3819 CHARGE: cpu time 2.8900: real time 2.8902 MIXING: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 144.4641: real time 144.4836 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.6302342E-02 (-0.8806929E-04) number of electron 518.9999951 magnetization augmentation part 5.9351938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7141 2.2881 1.2519 1.2519 0.9894 0.9894 0.6837 0.6837 0.6480 0.6480 0.4111 0.1483 0.1444 0.2671 0.2489 0.0570 free energy = -0.818933048740E+03 energy without entropy= -0.818955805984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 17) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 108.8621: real time 108.8759 CHARGE: cpu time 0.7156: real time 0.7156 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 109.6519: real time 109.6657 eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.2383439E-02 (-0.2606530E-05) number of electron 518.9999951 magnetization augmentation part 5.9341987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7888 2.3337 1.4623 1.4623 0.8147 0.9730 0.9730 0.7287 0.7287 0.6758 0.6758 0.5091 0.4090 0.1444 0.1483 0.2676 0.3146 free energy = -0.818935432179E+03 energy without entropy= -0.818957373487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 18) --------------------------------------- POTLOK: cpu time 0.0702: real time 0.0702 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 132.5710: real time 132.5911 CHARGE: cpu time 0.6719: real time 0.6719 MIXING: cpu time 0.0065: real time 0.0065 -------------------------------------------- LOOP: cpu time 133.3261: real time 133.3463 eigenvalue-minimisations : 3108 total energy-change (2. order) :-0.7464411E-01 ( 0.1173475E-03) number of electron 518.9999950 magnetization augmentation part 5.9060631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8020 2.4013 1.1807 1.5326 1.5326 1.0060 1.0060 0.7464 0.7464 0.6460 0.6460 0.1444 0.1483 0.4358 0.4358 0.4184 0.2676 0.3395 free energy = -0.819010076293E+03 energy without entropy= -0.818988023618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 19) --------------------------------------- POTLOK: cpu time 0.0669: real time 0.0669 SETDIJ: cpu time 0.0082: real time 0.0082 EDDAV: cpu time 153.6674: real time 153.6869 CHARGE: cpu time 0.7420: real time 0.7421 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 154.4890: real time 154.5086 eigenvalue-minimisations : 3108 total energy-change (2. order) :-0.8533443E-01 (-0.4601920E-03) number of electron 518.9999949 magnetization augmentation part 5.8931644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8332 2.4141 1.5449 1.5832 1.5832 1.0537 1.0537 0.7238 0.7238 0.5966 0.5966 0.6558 0.6558 0.5303 0.1444 0.1483 0.4086 0.2676 0.3126 free energy = -0.819095410727E+03 energy without entropy= -0.819045137712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 20) --------------------------------------- POTLOK: cpu time 0.0778: real time 0.0778 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 156.4123: real time 156.4323 CHARGE: cpu time 0.6059: real time 0.6061 MIXING: cpu time 0.0065: real time 0.0065 -------------------------------------------- LOOP: cpu time 157.1094: real time 157.1296 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.1016158E+00 (-0.3716778E-03) number of electron 518.9999949 magnetization augmentation part 5.8962867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8765 2.0241 2.3586 1.4396 1.4396 1.0486 1.0486 1.0498 1.0498 0.7216 0.7216 0.6939 0.6939 0.5379 0.5379 0.1444 0.1483 0.4101 0.2676 0.3179 free energy = -0.819197026494E+03 energy without entropy= -0.819143523683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 21) --------------------------------------- POTLOK: cpu time 0.0658: real time 0.0658 SETDIJ: cpu time 0.0080: real time 0.0080 EDDAV: cpu time 113.4308: real time 113.4453 CHARGE: cpu time 0.6445: real time 0.6447 MIXING: cpu time 0.0058: real time 0.0058 -------------------------------------------- LOOP: cpu time 114.1549: real time 114.1697 eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.1574412E+00 (-0.6132939E-03) number of electron 518.9999949 magnetization augmentation part 5.9027523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9214 2.3820 1.6617 1.6617 1.8047 1.8047 1.0732 1.0732 0.8344 0.8344 0.6840 0.6840 0.7505 0.7505 0.5706 0.5706 0.1444 0.1483 0.4098 0.2676 0.3170 free energy = -0.819354467733E+03 energy without entropy= -0.819302064468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 22) --------------------------------------- POTLOK: cpu time 0.0724: real time 0.0724 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 136.8708: real time 136.8909 CHARGE: cpu time 0.7428: real time 0.7429 MIXING: cpu time 0.0060: real time 0.0060 -------------------------------------------- LOOP: cpu time 137.6992: real time 137.7194 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.1467971E+00 (-0.4413344E-03) number of electron 518.9999949 magnetization augmentation part 5.8981350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8949 1.7675 1.7675 2.3732 1.8244 1.8244 1.0689 1.0689 0.8386 0.8386 0.6858 0.6858 0.7535 0.7535 0.5702 0.5702 0.4098 0.2676 0.1483 0.1444 0.3170 0.1153 free energy = -0.819207670677E+03 energy without entropy= -0.819155104972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 23) --------------------------------------- POTLOK: cpu time 0.0674: real time 0.0674 SETDIJ: cpu time 0.0100: real time 0.0100 EDDAV: cpu time 149.7555: real time 149.7729 CHARGE: cpu time 0.6074: real time 0.6074 MIXING: cpu time 0.0061: real time 0.0061 -------------------------------------------- LOOP: cpu time 150.4465: real time 150.4639 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.4014999E-01 (-0.3381001E-04) number of electron 518.9999949 magnetization augmentation part 5.8992870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9183 2.3876 1.6546 1.4612 1.4612 1.8130 1.8130 1.0754 1.0754 0.8320 0.8320 0.6811 0.6811 0.7723 0.7723 0.1483 0.1444 0.5662 0.5662 0.2676 0.4096 0.4704 0.3167 free energy = -0.819247820664E+03 energy without entropy= -0.819195456524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 24) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 119.5272: real time 119.5438 CHARGE: cpu time 0.6025: real time 0.6025 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 120.2066: real time 120.2233 eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.6370233E-01 (-0.8355322E-04) number of electron 518.9999949 magnetization augmentation part 5.9013532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 2.7378 2.7378 2.3444 2.2895 2.2895 1.1864 1.1864 1.1400 1.1400 0.8061 0.8061 0.7859 0.7859 0.6668 0.6668 0.5915 0.5915 0.5663 0.1444 0.1483 0.4097 0.2676 0.3168 free energy = -0.819311522993E+03 energy without entropy= -0.819259263708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 25) --------------------------------------- POTLOK: cpu time 0.0770: real time 0.0770 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 121.5243: real time 121.5373 CHARGE: cpu time 0.7295: real time 0.7297 MIXING: cpu time 0.0066: real time 0.0066 -------------------------------------------- LOOP: cpu time 122.3440: real time 122.3572 eigenvalue-minimisations : 2828 total energy-change (2. order) : 0.4944595E+00 ( 0.5072938E-02) number of electron 518.9999943 magnetization augmentation part 5.7593427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 2.7509 2.7509 2.3412 2.2959 2.2959 1.1920 1.1920 1.1360 1.1360 0.8070 0.8070 0.7879 0.7879 0.6663 0.6663 0.5936 0.5936 0.5668 0.1444 0.1483 0.4097 0.2676 0.3168 0.0149 free energy = -0.818817063529E+03 energy without entropy= -0.818732397918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 26) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 150.5758: real time 150.5905 CHARGE: cpu time 1.6892: real time 1.6895 MIXING: cpu time 0.0073: real time 0.0073 -------------------------------------------- LOOP: cpu time 152.3430: real time 152.3579 eigenvalue-minimisations : 3108 total energy-change (2. order) :-0.6227286E-02 (-0.1069690E-03) number of electron 518.9999945 magnetization augmentation part 5.8235703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 2.7655 2.7655 2.3365 2.3097 2.3097 1.1841 1.1841 1.1387 1.1387 0.8076 0.8076 0.7879 0.7879 0.6663 0.6663 0.5942 0.5942 0.5648 0.4097 0.2676 0.1483 0.1444 0.3168 0.0492 0.0492 free energy = -0.818823290815E+03 energy without entropy= -0.818766627876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 27) --------------------------------------- POTLOK: cpu time 0.0736: real time 0.0736 SETDIJ: cpu time 0.0105: real time 0.0105 EDDAV: cpu time 124.7107: real time 124.7242 CHARGE: cpu time 0.9180: real time 0.9181 MIXING: cpu time 0.0071: real time 0.0071 -------------------------------------------- LOOP: cpu time 125.7199: real time 125.7334 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.1018007E-01 (-0.2298295E-02) number of electron 518.9999937 magnetization augmentation part 5.5361573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 2.6856 2.6856 2.2400 2.2400 2.2785 1.2326 1.2326 1.1025 1.1025 0.8004 0.8004 0.6690 0.6690 0.7707 0.7707 0.5885 0.5885 0.5849 0.4097 0.2676 0.1444 0.1483 0.3168 0.2284 0.2284 0.0554 free energy = -0.818833470882E+03 energy without entropy= -0.818693579033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 28) --------------------------------------- POTLOK: cpu time 0.0631: real time 0.0631 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 140.7381: real time 140.7547 CHARGE: cpu time 0.6091: real time 0.6092 MIXING: cpu time 0.0075: real time 0.0075 -------------------------------------------- LOOP: cpu time 141.4248: real time 141.4414 eigenvalue-minimisations : 3080 total energy-change (2. order) :-0.2190240E+00 (-0.7008945E-01) number of electron 518.9999949 magnetization augmentation part 5.9041505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 2.7502 2.7502 2.7847 2.7847 2.2175 1.3740 1.3740 0.5724 0.5724 0.8930 0.8930 0.7878 0.7878 0.7690 0.7690 0.6593 0.6593 0.5780 0.5780 0.5328 0.5328 0.1444 0.1483 0.4097 0.2676 0.3168 0.0602 free energy = -0.819052494886E+03 energy without entropy= -0.819012672581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 29) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0076: real time 0.0076 EDDAV: cpu time 130.5352: real time 130.5607 CHARGE: cpu time 0.7491: real time 0.7493 MIXING: cpu time 0.0066: real time 0.0066 -------------------------------------------- LOOP: cpu time 131.3623: real time 131.3880 eigenvalue-minimisations : 2940 total energy-change (2. order) : 0.1735119E+00 (-0.9138627E-01) number of electron 518.9999933 magnetization augmentation part 5.4094953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 2.6922 2.6922 2.7570 2.7570 2.1816 1.3890 1.3890 0.7162 0.7162 0.8659 0.8659 0.8096 0.8096 0.7345 0.7345 0.6648 0.6648 0.5795 0.5795 0.5143 0.5143 0.1444 0.1483 0.2676 0.3168 0.4096 0.3973 0.0598 free energy = -0.818878983007E+03 energy without entropy= -0.818736618265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 30) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0633 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 145.7211: real time 145.7414 CHARGE: cpu time 0.6049: real time 0.6052 MIXING: cpu time 0.0083: real time 0.0083 -------------------------------------------- LOOP: cpu time 146.4044: real time 146.4250 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.7087055E-01 (-0.2111816E+00) number of electron 518.9999950 magnetization augmentation part 5.9407898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9854 2.5977 2.5977 2.6447 2.6447 2.2867 1.4418 1.4418 0.9828 0.9828 0.9820 0.9820 0.8000 0.8000 0.5618 0.5618 0.7761 0.6604 0.6604 0.6477 0.6477 0.1444 0.1483 0.5342 0.5342 0.2676 0.4097 0.3168 0.4618 0.0598 free energy = -0.818949853561E+03 energy without entropy= -0.818964901371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 31) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 128.0532: real time 128.0640 CHARGE: cpu time 0.7112: real time 0.7113 MIXING: cpu time 0.0079: real time 0.0079 -------------------------------------------- LOOP: cpu time 128.8420: real time 128.8529 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.1335079E+00 ( 0.2389421E-02) number of electron 518.9999940 magnetization augmentation part 5.6438531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 2.5802 2.5802 2.5562 2.5562 2.3643 1.4310 1.4310 1.0566 1.0566 0.9922 0.9922 0.8044 0.8044 0.5435 0.5435 0.6601 0.6601 0.7006 0.7006 0.6191 0.5554 0.5554 0.1444 0.1483 0.2676 0.4097 0.3168 0.3706 0.3706 0.0598 free energy = -0.818816345661E+03 energy without entropy= -0.818700993170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 32) --------------------------------------- POTLOK: cpu time 0.0635: real time 0.0635 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 125.8414: real time 125.8572 CHARGE: cpu time 2.4235: real time 2.4237 MIXING: cpu time 0.0307: real time 0.0307 -------------------------------------------- LOOP: cpu time 128.3657: real time 128.3817 eigenvalue-minimisations : 2968 total energy-change (2. order) :-0.1532873E+00 (-0.1076988E-01) number of electron 518.9999950 magnetization augmentation part 5.9339387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 2.5826 2.5826 2.3818 2.3818 2.3937 1.2172 1.2172 1.3640 1.3640 1.2752 1.2752 0.7963 0.7963 0.6490 0.6490 0.7888 0.6988 0.6988 0.6627 0.6627 0.1444 0.1483 0.5762 0.5762 0.2676 0.4820 0.4098 0.4601 0.4601 0.3168 0.0598 free energy = -0.818969633007E+03 energy without entropy= -0.818976351907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 33) --------------------------------------- POTLOK: cpu time 0.1838: real time 0.1840 SETDIJ: cpu time 0.0126: real time 0.0126 EDDAV: cpu time 147.5439: real time 147.5583 CHARGE: cpu time 0.6078: real time 0.6078 MIXING: cpu time 0.0100: real time 0.0100 -------------------------------------------- LOOP: cpu time 148.3581: real time 148.3727 eigenvalue-minimisations : 2968 total energy-change (2. order) : 0.1566578E+00 ( 0.2697401E-02) number of electron 518.9999943 magnetization augmentation part 5.7328281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 2.5834 2.5834 2.6319 2.6319 2.4579 1.4619 1.4619 1.3898 1.3898 0.9842 0.9842 0.8059 0.8059 0.6482 0.6482 0.8221 0.7110 0.7110 0.6323 0.6323 0.1444 0.1483 0.5863 0.5863 0.4795 0.4795 0.2676 0.4097 0.4842 0.3168 0.0598 0.2810 free energy = -0.818812975224E+03 energy without entropy= -0.818722800120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 34) --------------------------------------- POTLOK: cpu time 0.0735: real time 0.0735 SETDIJ: cpu time 0.0139: real time 0.0139 EDDAV: cpu time 117.8230: real time 117.8332 CHARGE: cpu time 0.6089: real time 0.6090 MIXING: cpu time 0.0146: real time 0.0146 -------------------------------------------- LOOP: cpu time 118.5338: real time 118.5441 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.2326856E-01 (-0.8843502E-04) number of electron 518.9999948 magnetization augmentation part 5.8673043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0074 3.0796 3.0796 2.5848 2.5848 2.6255 1.4771 1.4771 1.3965 1.3965 0.9248 0.9248 0.8939 0.8939 0.7955 0.7955 0.5927 0.5927 0.8075 0.6478 0.6478 0.6305 0.6305 0.1444 0.1483 0.5525 0.5525 0.2676 0.4423 0.4423 0.3168 0.4098 0.4280 0.0598 free energy = -0.818836243787E+03 energy without entropy= -0.818806774169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 35) --------------------------------------- POTLOK: cpu time 0.2862: real time 0.2862 SETDIJ: cpu time 0.0146: real time 0.0145 EDDAV: cpu time 140.1927: real time 140.2076 CHARGE: cpu time 3.8786: real time 3.8790 MIXING: cpu time 0.0347: real time 0.0347 -------------------------------------------- LOOP: cpu time 144.4068: real time 144.4221 eigenvalue-minimisations : 3108 total energy-change (2. order) : 0.1626552E-01 (-0.2482590E-04) number of electron 518.9999946 magnetization augmentation part 5.8018794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0140 3.1666 3.1666 2.5829 2.5829 2.6544 1.5216 1.5216 1.3460 1.3460 0.9626 0.9626 0.9814 0.9814 0.8197 0.8197 0.6116 0.6116 0.8137 0.6683 0.6683 0.6697 0.6697 0.1444 0.1483 0.5895 0.5895 0.2676 0.4429 0.4429 0.4682 0.4682 0.4097 0.3168 0.0598 free energy = -0.818819978263E+03 energy without entropy= -0.818756624261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 36) --------------------------------------- POTLOK: cpu time 0.1884: real time 0.1884 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 136.4683: real time 136.4886 CHARGE: cpu time 0.6097: real time 0.6099 MIXING: cpu time 0.0108: real time 0.0108 -------------------------------------------- LOOP: cpu time 137.2890: real time 137.3095 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.6097857E-02 (-0.8031005E-04) number of electron 518.9999942 magnetization augmentation part 5.6601904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9916 3.1019 3.1019 2.5822 2.5822 2.7139 1.5197 1.5197 1.4763 1.4763 0.9321 0.9321 0.9141 0.9141 0.8190 0.8190 0.6112 0.6112 0.8079 0.6919 0.6919 0.6689 0.6689 0.5923 0.5923 0.1444 0.1483 0.2676 0.4297 0.4297 0.3168 0.4697 0.4096 0.4391 0.0598 0.2499 free energy = -0.818813880405E+03 energy without entropy= -0.818700208648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 37) --------------------------------------- POTLOK: cpu time 0.0776: real time 0.0776 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 142.7034: real time 142.7208 CHARGE: cpu time 3.8044: real time 3.8047 MIXING: cpu time 0.0348: real time 0.0348 -------------------------------------------- LOOP: cpu time 146.6319: real time 146.6496 eigenvalue-minimisations : 2828 total energy-change (2. order) : 0.2544823E-02 (-0.2719091E-04) number of electron 518.9999943 magnetization augmentation part 5.6955785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0046 3.1558 3.1558 2.5817 2.5817 2.7043 1.6613 1.6613 1.5544 1.4511 0.9912 0.9912 0.7448 0.7448 0.8254 0.8254 0.8676 0.8676 0.5788 0.5788 0.8066 0.6409 0.6409 0.1444 0.1483 0.6025 0.6025 0.5740 0.5740 0.2676 0.4689 0.4689 0.4097 0.4575 0.4575 0.3168 0.0598 free energy = -0.818811335583E+03 energy without entropy= -0.818708736259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 38) --------------------------------------- POTLOK: cpu time 0.1827: real time 0.1828 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 140.5336: real time 140.5550 CHARGE: cpu time 0.7412: real time 0.7412 MIXING: cpu time 0.0113: real time 0.0113 -------------------------------------------- LOOP: cpu time 141.4805: real time 141.5021 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3250287E-03 (-0.1679813E-04) number of electron 518.9999943 magnetization augmentation part 5.6940873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0184 3.4241 3.4241 2.5821 2.5821 2.6934 1.8990 1.6288 1.6288 1.1030 1.1030 1.2150 0.8067 0.8067 0.9300 0.9300 0.8178 0.8178 0.5912 0.5912 0.7990 0.6533 0.6533 0.6450 0.6450 0.1444 0.1483 0.5841 0.5841 0.2676 0.4557 0.4557 0.3168 0.4519 0.4519 0.4097 0.0598 0.3796 free energy = -0.818811010554E+03 energy without entropy= -0.818708271581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 39) --------------------------------------- POTLOK: cpu time 0.0648: real time 0.0648 SETDIJ: cpu time 0.0090: real time 0.0090 EDDAV: cpu time 126.4860: real time 126.5022 CHARGE: cpu time 0.6021: real time 0.6021 MIXING: cpu time 0.0114: real time 0.0114 -------------------------------------------- LOOP: cpu time 127.1733: real time 127.1895 eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.7821928E-02 (-0.6894752E-04) number of electron 518.9999946 magnetization augmentation part 5.7998027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0488 3.9626 3.9626 2.5830 2.5830 2.6980 1.8449 1.4208 1.4208 1.2974 1.2974 1.2304 0.8518 0.8518 1.0793 1.0793 0.8170 0.8170 0.5938 0.5938 0.8088 0.7147 0.7147 0.6671 0.6671 0.1444 0.1483 0.5980 0.5980 0.2676 0.4549 0.4549 0.3168 0.5023 0.4097 0.4392 0.4392 0.4643 0.0598 free energy = -0.818818832482E+03 energy without entropy= -0.818756538332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 40) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0630 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 146.1574: real time 146.1771 CHARGE: cpu time 2.5982: real time 2.5984 MIXING: cpu time 0.0120: real time 0.0120 -------------------------------------------- LOOP: cpu time 148.8375: real time 148.8573 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.1301157E-01 (-0.5507904E-04) number of electron 518.9999948 magnetization augmentation part 5.8488517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 4.6690 4.6690 2.5829 2.5829 2.7508 2.0587 1.8286 1.8286 1.1334 1.1334 1.1522 1.1522 0.8392 0.8392 1.0864 0.8131 0.8131 0.5933 0.5933 0.7665 0.7665 0.6959 0.6959 0.6676 0.6676 0.1483 0.1444 0.6038 0.6038 0.2676 0.4577 0.4577 0.5115 0.4912 0.4912 0.3168 0.0598 0.4098 0.4063 free energy = -0.818831844054E+03 energy without entropy= -0.818794696297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 41) --------------------------------------- POTLOK: cpu time 0.0624: real time 0.0624 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 129.4485: real time 129.4664 CHARGE: cpu time 0.7142: real time 0.7142 MIXING: cpu time 0.0377: real time 0.0377 -------------------------------------------- LOOP: cpu time 130.2696: real time 130.2876 eigenvalue-minimisations : 2996 total energy-change (2. order) : 0.1561522E-01 (-0.3582268E-04) number of electron 518.9999946 magnetization augmentation part 5.7754608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0912 4.8264 4.8264 2.5824 2.5824 2.7572 2.0423 1.9162 1.9162 1.1109 1.1109 1.1298 1.1298 0.8254 0.8254 1.0906 0.8148 0.8148 0.5916 0.5916 0.8201 0.8201 0.7349 0.7349 0.6557 0.6557 0.1444 0.1483 0.5780 0.5780 0.2676 0.5286 0.5286 0.4497 0.4497 0.4098 0.4523 0.4523 0.3168 0.0598 0.3765 free energy = -0.818816228836E+03 energy without entropy= -0.818743883133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 42) --------------------------------------- POTLOK: cpu time 0.1789: real time 0.1790 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 143.3714: real time 143.3894 CHARGE: cpu time 0.6056: real time 0.6056 MIXING: cpu time 0.0193: real time 0.0193 -------------------------------------------- LOOP: cpu time 144.1869: real time 144.2050 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.7972243E-02 (-0.3094831E-03) number of electron 518.9999942 magnetization augmentation part 5.5769053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 4.8106 4.8106 2.5825 2.5825 2.7602 2.0572 1.9040 1.9040 1.1152 1.1152 1.1413 1.1413 0.8270 0.8270 1.0689 0.8149 0.8149 0.5919 0.5919 0.8215 0.8215 0.7354 0.7354 0.0721 0.6568 0.6568 0.1444 0.1483 0.5811 0.5811 0.5178 0.5178 0.4513 0.4513 0.2676 0.4627 0.4627 0.4098 0.3168 0.0598 0.3827 free energy = -0.818824201079E+03 energy without entropy= -0.818696217208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 43) --------------------------------------- POTLOK: cpu time 0.1802: real time 0.1802 SETDIJ: cpu time 0.0130: real time 0.0130 EDDAV: cpu time 151.9183: real time 151.9365 CHARGE: cpu time 0.6314: real time 0.6314 MIXING: cpu time 0.0168: real time 0.0168 -------------------------------------------- LOOP: cpu time 152.7597: real time 152.7779 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.1442371E-01 (-0.1138618E-02) number of electron 518.9999940 magnetization augmentation part 5.5126800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 4.8221 4.8221 2.5824 2.5824 2.7595 2.0528 1.9061 1.9061 1.1140 1.1140 1.1408 1.1408 0.8272 0.8272 1.0752 0.8149 0.8149 0.5919 0.5919 0.8219 0.8219 0.1778 0.1778 0.7348 0.7348 0.6573 0.6573 0.1444 0.1483 0.5807 0.5807 0.5220 0.5220 0.4525 0.4525 0.2676 0.4633 0.4633 0.4098 0.3168 0.0598 0.3884 free energy = -0.818838624786E+03 energy without entropy= -0.818704616937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 44) --------------------------------------- POTLOK: cpu time 0.1293: real time 0.1293 SETDIJ: cpu time 0.0087: real time 0.0087 EDDAV: cpu time 143.9204: real time 143.9364 CHARGE: cpu time 0.6087: real time 0.6088 MIXING: cpu time 0.0141: real time 0.0141 -------------------------------------------- LOOP: cpu time 144.6812: real time 144.6974 eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.2210520E-02 (-0.4559485E-04) number of electron 518.9999940 magnetization augmentation part 5.4972727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0383 4.7958 4.7958 2.5824 2.5824 2.7614 2.0782 1.9102 1.9102 1.1186 1.1186 1.1523 1.1523 0.4120 0.8260 0.8260 1.0369 0.8150 0.8150 0.5916 0.5916 0.8218 0.8218 0.7344 0.7344 0.6576 0.6576 0.2851 0.2851 0.1444 0.1483 0.5801 0.5801 0.5252 0.5252 0.4524 0.4524 0.2676 0.4629 0.4629 0.4098 0.3168 0.0598 0.3910 free energy = -0.818840835306E+03 energy without entropy= -0.818706351453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 45) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 112.4338: real time 112.4512 CHARGE: cpu time 3.8832: real time 3.8834 MIXING: cpu time 0.0429: real time 0.0429 -------------------------------------------- LOOP: cpu time 116.4296: real time 116.4473 eigenvalue-minimisations : 2716 total energy-change (2. order) : 0.1777377E-01 (-0.1325063E-02) number of electron 518.9999941 magnetization augmentation part 5.5648989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0620 4.9763 4.9763 2.5824 2.5824 2.7212 2.1666 1.8812 1.8812 1.1160 1.1160 0.8388 0.8388 1.2175 1.2175 0.8353 0.8353 0.8133 0.8133 0.8784 0.8784 0.5931 0.5931 0.8290 0.7129 0.7129 0.6584 0.6584 0.5522 0.5522 0.1444 0.1483 0.0598 0.5840 0.5840 0.2676 0.4622 0.4622 0.4955 0.4955 0.3168 0.4597 0.4098 0.4223 0.3889 free energy = -0.818823061531E+03 energy without entropy= -0.818697040659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 46) --------------------------------------- POTLOK: cpu time 0.1874: real time 0.1875 SETDIJ: cpu time 0.0134: real time 0.0134 EDDAV: cpu time 127.8589: real time 127.8735 CHARGE: cpu time 3.9442: real time 3.9444 MIXING: cpu time 0.0567: real time 0.0567 -------------------------------------------- LOOP: cpu time 132.0606: real time 132.0756 eigenvalue-minimisations : 2660 total energy-change (2. order) : 0.1022263E-01 (-0.1363635E-03) number of electron 518.9999943 magnetization augmentation part 5.6484171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 5.1764 5.1764 2.3531 2.5669 1.9110 1.9110 2.2000 1.8394 1.8394 1.1764 1.1764 1.1567 1.1567 1.2585 1.2585 0.9101 0.9101 0.0112 0.0701 0.0701 0.6726 0.6726 0.1985 0.8201 0.8201 0.7769 0.7769 0.7557 0.7557 0.5936 0.5936 0.3899 0.3899 0.6604 0.6068 0.6068 0.6038 0.3758 0.4181 0.4767 free energy = -0.818812838902E+03 energy without entropy= -0.818701690198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 47) --------------------------------------- POTLOK: cpu time 0.1901: real time 0.1902 SETDIJ: cpu time 0.0124: real time 0.0124 EDDAV: cpu time 135.4323: real time 135.4505 CHARGE: cpu time 0.6033: real time 0.6036 MIXING: cpu time 0.0127: real time 0.0127 -------------------------------------------- LOOP: cpu time 136.2507: real time 136.2694 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.2217267E-02 (-0.1185109E-04) number of electron 518.9999943 magnetization augmentation part 5.6428141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 5.1974 5.1974 2.5527 2.5527 2.6340 1.3480 1.3480 2.1653 1.8216 1.8216 1.0277 1.0277 1.2299 1.2299 0.3474 0.3474 1.2203 1.2203 0.7019 0.7019 0.0164 0.0470 0.1595 0.8167 0.8167 0.7495 0.7495 0.8049 0.8049 0.7951 0.3678 0.3678 0.5971 0.5971 0.3792 0.3792 0.5772 0.5772 0.5844 0.4196 0.4803 free energy = -0.818815056169E+03 energy without entropy= -0.818701547241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 48) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 130.3861: real time 130.4046 CHARGE: cpu time 0.6885: real time 0.6885 MIXING: cpu time 0.0133: real time 0.0133 -------------------------------------------- LOOP: cpu time 131.1593: real time 131.1779 eigenvalue-minimisations : 2856 total energy-change (2. order) :-0.1021930E-02 (-0.4681945E-05) number of electron 518.9999943 magnetization augmentation part 5.6348667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 5.4953 5.4953 2.6084 2.6084 2.5588 1.3670 1.3670 2.1425 1.5038 1.5038 1.6247 1.6247 1.4466 1.4466 1.1138 1.1138 0.7393 0.7393 0.3818 0.3818 0.0195 0.0448 0.1278 0.9443 0.8353 0.8353 0.7542 0.7542 0.3356 0.3356 0.7699 0.7699 0.4926 0.4926 0.6362 0.6362 0.6447 0.3258 0.4157 0.4157 0.4899 0.4452 free energy = -0.818816078099E+03 energy without entropy= -0.818700669248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 49) --------------------------------------- POTLOK: cpu time 0.0661: real time 0.0661 SETDIJ: cpu time 0.0104: real time 0.0104 EDDAV: cpu time 98.4219: real time 98.4383 CHARGE: cpu time 0.7044: real time 0.7048 MIXING: cpu time 0.0220: real time 0.0220 -------------------------------------------- LOOP: cpu time 99.2248: real time 99.2416 eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5397592E-03 (-0.7082145E-06) number of electron 518.9999943 magnetization augmentation part 5.6396918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 5.5858 5.5858 3.5087 3.5087 2.4713 2.1364 1.1670 1.1670 1.5055 1.5055 1.6296 1.6296 1.4434 1.4434 1.1489 1.1489 0.1732 0.1732 0.7606 0.7606 0.0210 0.0449 0.4982 0.4982 0.8288 0.8288 0.8432 0.8432 0.7451 0.7451 0.1809 0.7254 0.7254 0.4724 0.4724 0.6384 0.6384 0.3743 0.3743 0.4947 0.4308 0.4308 0.4318 free energy = -0.818815538339E+03 energy without entropy= -0.818701297033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 50) --------------------------------------- POTLOK: cpu time 0.0739: real time 0.0739 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 121.0415: real time 121.0644 CHARGE: cpu time 0.6624: real time 0.6624 MIXING: cpu time 0.0139: real time 0.0139 -------------------------------------------- LOOP: cpu time 121.7984: real time 121.8213 eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.1710587E-02 (-0.4523884E-05) number of electron 518.9999944 magnetization augmentation part 5.6631776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2130 5.6725 5.6725 4.1304 4.1304 2.3585 2.2745 1.0649 1.0649 1.6842 1.6842 1.6771 1.6771 1.3383 1.3383 0.2143 0.2143 1.1723 1.1723 0.7874 0.7874 0.0220 0.0506 0.6422 0.6422 0.8956 0.8746 0.8746 0.8128 0.8128 0.7581 0.7581 0.1847 0.4119 0.4119 0.5776 0.5776 0.6251 0.6251 0.5997 0.3297 0.4059 0.4059 0.4576 0.5017 free energy = -0.818813827753E+03 energy without entropy= -0.818705516827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 51) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 116.2711: real time 116.2855 CHARGE: cpu time 0.8049: real time 0.8050 MIXING: cpu time 0.0144: real time 0.0144 -------------------------------------------- LOOP: cpu time 117.1607: real time 117.1752 eigenvalue-minimisations : 2996 total energy-change (2. order) : 0.5117638E-03 (-0.6034831E-05) number of electron 518.9999944 magnetization augmentation part 5.6807863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 4.1329 4.1329 4.0712 4.0712 2.1528 1.8899 1.8899 1.6348 1.6348 1.5709 1.5709 0.6714 0.6714 1.2310 1.2310 0.3463 0.3463 0.8373 0.8373 0.0386 0.0386 0.8724 0.8724 0.0756 0.8607 0.8607 0.8404 0.8404 0.6569 0.6569 0.5233 0.5233 0.2261 0.5607 0.5607 0.6503 0.3329 0.3519 0.4180 0.4635 free energy = -0.818813315989E+03 energy without entropy= -0.818709849989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 52) --------------------------------------- POTLOK: cpu time 0.0746: real time 0.0746 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 141.7503: real time 141.7753 CHARGE: cpu time 2.3590: real time 2.3593 MIXING: cpu time 0.0125: real time 0.0125 -------------------------------------------- LOOP: cpu time 144.2029: real time 144.2283 eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.9519372E-03 (-0.5682956E-05) number of electron 518.9999944 magnetization augmentation part 5.6620135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 4.0617 4.0617 4.1583 4.1583 2.0691 2.0691 2.0511 1.7969 1.7969 1.5733 1.5733 0.8072 0.8072 1.2476 1.2476 0.3639 0.9110 0.9110 0.9359 0.9359 0.0535 0.8860 0.8860 0.8476 0.8476 0.0237 0.1374 0.1374 0.6735 0.6735 0.5609 0.5609 0.6022 0.6022 0.5123 0.5123 0.3224 0.3224 0.3328 0.4085 0.4742 free energy = -0.818814267926E+03 energy without entropy= -0.818705497297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 53) --------------------------------------- POTLOK: cpu time 0.0763: real time 0.0763 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 93.8026: real time 93.8170 CHARGE: cpu time 0.6038: real time 0.6039 MIXING: cpu time 0.0124: real time 0.0124 -------------------------------------------- LOOP: cpu time 94.5019: real time 94.5164 eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.7607102E-03 (-0.2215111E-05) number of electron 518.9999944 magnetization augmentation part 5.6772522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 4.9061 4.9061 3.6598 3.6598 1.9870 1.9870 1.9372 1.9372 1.7598 1.5463 1.5463 1.4769 1.4769 0.9375 0.9375 0.3930 0.9269 0.9269 0.9858 0.9858 0.8678 0.8678 0.0174 0.8526 0.8526 0.7286 0.7286 0.0628 0.0628 0.1691 0.1691 0.5111 0.5111 0.6637 0.6637 0.5273 0.5273 0.3327 0.3591 0.5599 0.4103 0.4758 free energy = -0.818813507216E+03 energy without entropy= -0.818709028776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 54) --------------------------------------- POTLOK: cpu time 0.0662: real time 0.0662 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 134.2611: real time 134.2769 CHARGE: cpu time 0.6050: real time 0.6050 MIXING: cpu time 0.0136: real time 0.0136 -------------------------------------------- LOOP: cpu time 134.9523: real time 134.9682 eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2869245E-03 (-0.3425544E-05) number of electron 518.9999945 magnetization augmentation part 5.6987657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2118 4.9519 4.9519 3.6846 3.6846 2.4896 2.4896 2.1900 2.1900 1.8847 1.5688 1.5688 1.4672 1.4672 0.2799 0.7041 0.7041 1.0057 1.0057 1.1091 1.1091 0.0137 0.3762 0.3762 0.0610 0.1610 0.1610 0.7795 0.7795 0.8324 0.8324 0.7560 0.7560 0.6104 0.6104 0.6895 0.6895 0.4875 0.4875 0.5593 0.4745 0.3327 0.3641 0.4101 free energy = -0.818813220291E+03 energy without entropy= -0.818715256141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 55) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0645 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 107.7619: real time 107.7804 CHARGE: cpu time 0.6014: real time 0.6015 MIXING: cpu time 0.0136: real time 0.0136 -------------------------------------------- LOOP: cpu time 108.4482: real time 108.4667 eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6512793E-03 (-0.3866534E-05) number of electron 518.9999945 magnetization augmentation part 5.7260207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 4.6724 4.6724 3.6024 3.6024 2.4273 2.4273 2.2433 2.2433 1.9024 0.6043 1.6394 1.6394 0.8422 0.8422 1.3463 1.3463 1.1008 1.1008 1.1249 1.1249 0.0038 0.0890 0.1918 0.1918 0.1492 0.6295 0.6295 0.7655 0.7655 0.7866 0.7866 0.8173 0.8173 0.6096 0.6096 0.7210 0.7210 0.4845 0.4845 0.5591 0.3328 0.3573 0.4178 0.4748 free energy = -0.818813871571E+03 energy without entropy= -0.818725045345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 56) --------------------------------------- POTLOK: cpu time 0.0658: real time 0.0658 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 99.2889: real time 99.3078 CHARGE: cpu time 3.6756: real time 3.6761 MIXING: cpu time 0.0534: real time 0.0534 -------------------------------------------- LOOP: cpu time 103.0902: real time 103.1097 eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4111587E-03 (-0.9315082E-06) number of electron 518.9999945 magnetization augmentation part 5.7156089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 4.4925 4.4925 2.6670 2.6670 2.4725 2.4725 1.7759 1.7759 1.8063 1.3757 1.3757 1.5270 1.3104 1.3104 0.3358 0.9030 0.9030 0.7309 0.7309 0.9041 0.9041 0.4900 0.4900 0.0152 0.1853 0.1853 0.7250 0.7250 0.1421 0.6303 0.6303 0.6921 0.6135 0.6135 0.3361 0.3361 0.3088 0.3459 0.4668 0.4668 free energy = -0.818813460412E+03 energy without entropy= -0.818721053897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 57) --------------------------------------- POTLOK: cpu time 0.1737: real time 0.1742 SETDIJ: cpu time 0.0108: real time 0.0108 EDDAV: cpu time 110.8501: real time 110.8632 CHARGE: cpu time 3.9610: real time 3.9612 MIXING: cpu time 0.0375: real time 0.0375 -------------------------------------------- LOOP: cpu time 115.0331: real time 115.0469 eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.1723114E-03 (-0.7862606E-05) number of electron 518.9999944 magnetization augmentation part 5.6777230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 4.0316 4.0316 2.8311 2.7095 2.7095 2.3639 1.9731 1.9731 1.5089 1.5089 1.3337 1.3337 1.4875 0.3579 1.0814 0.9698 0.9698 0.9885 0.9885 0.7610 0.7610 0.2321 0.2321 0.0132 0.4974 0.4974 0.7743 0.7743 0.1264 0.6351 0.6351 0.6993 0.6508 0.5148 0.5148 0.4863 0.4863 0.3547 0.3547 0.3416 0.3064 free energy = -0.818813632723E+03 energy without entropy= -0.818709480024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 58) --------------------------------------- POTLOK: cpu time 0.1740: real time 0.1740 SETDIJ: cpu time 0.0120: real time 0.0120 EDDAV: cpu time 98.9096: real time 98.9242 CHARGE: cpu time 0.5955: real time 0.5955 MIXING: cpu time 0.0127: real time 0.0127 -------------------------------------------- LOOP: cpu time 99.7038: real time 99.7184 eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.3159642E-03 (-0.2769990E-05) number of electron 518.9999945 magnetization augmentation part 5.6977774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1193 3.9765 3.9765 3.2022 2.6201 2.6201 2.3532 2.0621 2.0621 1.5078 1.5078 1.3423 1.3423 1.4810 0.4748 0.4748 1.0522 1.0522 1.0670 1.0670 0.9955 0.7001 0.7001 0.8062 0.8062 0.0348 0.0348 0.1880 0.1880 0.4976 0.4976 0.6889 0.6889 0.6546 0.6546 0.5932 0.5932 0.3555 0.3555 0.3400 0.4837 0.4837 0.4277 free energy = -0.818813316759E+03 energy without entropy= -0.818715208594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 59) --------------------------------------- POTLOK: cpu time 0.0662: real time 0.0662 SETDIJ: cpu time 0.0087: real time 0.0087 EDDAV: cpu time 97.0878: real time 97.0993 CHARGE: cpu time 0.6037: real time 0.6041 MIXING: cpu time 0.0136: real time 0.0136 -------------------------------------------- LOOP: cpu time 97.7800: real time 97.7919 eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3770486E-04 (-0.1574202E-06) number of electron 518.9999945 magnetization augmentation part 5.6952130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 4.1510 4.1510 3.8951 2.4403 2.4403 2.3621 1.9412 1.9412 1.4563 1.4563 1.3166 1.3166 1.5330 1.5330 0.5916 0.5916 1.2008 1.0374 1.0374 0.8784 0.8784 0.7272 0.7272 0.7526 0.7526 0.5121 0.5121 0.0227 0.0593 0.1707 0.1707 0.6275 0.6275 0.7332 0.6710 0.6710 0.4491 0.4491 0.5019 0.4772 0.3152 0.3152 0.3404 free energy = -0.818813354464E+03 energy without entropy= -0.818714491915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 60) --------------------------------------- POTLOK: cpu time 0.0641: real time 0.0641 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 73.5904: real time 73.6103 -------------------------------------------- LOOP: cpu time 73.6632: real time 73.6831 eigenvalue-minimisations : 1708 total energy-change (2. order) : 0.8557945E-05 (-0.1269146E-06) number of electron 518.9999945 magnetization augmentation part 5.6952130 magnetization free energy = -0.818813345906E+03 energy without entropy= -0.818715891174E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.4164 2 -65.4181 3 -65.4165 4 -66.7611 5 -66.7601 6 -66.7607 7 -66.1694 8 -66.1693 9 -66.1694 10 -66.1553 11 -66.1541 12 -66.1551 13 -66.7706 14 -66.7705 15 -66.7700 16 -66.4805 17 -66.4804 18 -66.4802 19 -66.0366 20 -66.0363 21 -66.0360 22 -66.3642 23 -66.3639 24 -66.3635 25 -67.0505 26 -67.8696 27 -68.2475 28 -68.7088 29 -67.2833 30 -67.9788 31 -68.0228 32 -68.7578 33 -67.0512 34 -67.0519 35 -67.0476 36 -67.0435 37 -67.0434 38 -67.0435 39 -66.3473 40 -66.3471 41 -66.3472 42 -66.6785 43 -66.6784 44 -66.6790 45 -67.4020 46 -67.4023 47 -67.4017 48 -66.6182 49 -66.6178 50 -66.6179 51 -66.3482 52 -66.3483 53 -66.3473 54 -66.5842 55 -66.5843 56 -66.5838 57 -68.8554 58 -67.7549 59 -67.3904 60 -69.3501 61 -68.4709 62 -68.3682 63 -67.2603 64 -67.6671 65 -86.8836 66 -86.8836 67 -86.8853 68 -88.6982 69 -88.6985 70 -88.6986 71 -87.8101 72 -87.8102 73 -87.8101 74 -88.1533 75 -88.1538 76 -88.1547 77 -88.7270 78 -88.7259 79 -88.7266 80 -88.2360 81 -88.2362 82 -88.2359 83 -87.7812 84 -87.7815 85 -87.7813 86 -88.4815 87 -88.4822 88 -88.4813 89 -88.1765 90 -88.1770 91 -88.1759 92 -88.5212 93 -88.5211 94 -88.5210 95 -87.9913 96 -87.9914 97 -87.9914 98 -88.0996 99 -88.0993 100 -88.0996 101 -88.6950 102 -88.6953 103 -88.6952 104 -88.2209 105 -88.2207 106 -88.2208 107 -87.9419 108 -87.9419 109 -87.9416 110 -87.7197 111 -87.7203 112 -87.7200 113 -72.7476 E-fermi : 3.3105 XC(G=0): -7.5282 alpha+bet : -9.1424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -21.2009 2.00000 2 -21.1200 2.00000 3 -20.7598 2.00000 4 -19.8064 2.00000 5 -19.6822 2.00000 6 -19.0758 2.00000 7 -18.8022 2.00000 8 -18.4563 2.00000 9 -15.9940 2.00000 10 -15.8027 2.00000 11 -15.6856 2.00000 12 -15.5613 2.00000 13 -15.4598 2.00000 14 -15.3970 2.00000 15 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2.00000 167 -2.6244 2.00000 168 -2.5210 2.00000 169 -2.5208 2.00000 170 -2.5091 2.00000 171 -2.3729 2.00000 172 -2.3027 2.00000 173 -2.3001 2.00000 174 -2.2998 2.00000 175 -2.2135 2.00000 176 -2.2129 2.00000 177 -2.1580 2.00000 178 -2.0876 2.00000 179 -2.0875 2.00000 180 -2.0157 2.00000 181 -2.0121 2.00000 182 -2.0118 2.00000 183 -1.8561 2.00000 184 -1.8561 2.00000 185 -1.8256 2.00000 186 -1.8230 2.00000 187 -1.8211 2.00000 188 -1.7392 2.00000 189 -1.7392 2.00000 190 -1.7384 2.00000 191 -1.6401 2.00000 192 -1.6383 2.00000 193 -1.6381 2.00000 194 -1.6040 2.00000 195 -1.6039 2.00000 196 -1.5128 2.00000 197 -1.4003 2.00000 198 -1.4002 2.00000 199 -1.2667 2.00000 200 -1.2665 2.00000 201 -1.2339 2.00000 202 -1.1609 2.00000 203 -1.1609 2.00000 204 -0.9901 2.00000 205 -0.9900 2.00000 206 -0.8320 2.00000 207 -0.7876 2.00000 208 -0.7874 2.00000 209 -0.6743 2.00000 210 -0.6692 2.00000 211 -0.6688 2.00000 212 -0.5838 2.00000 213 -0.5389 2.00000 214 -0.5387 2.00000 215 -0.5017 2.00000 216 -0.3527 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4.5042 -0.00000 269 4.5045 -0.00000 270 4.6449 -0.00000 271 4.9374 -0.00000 272 4.9948 -0.00000 273 5.1368 -0.00000 274 5.1813 -0.00000 275 5.1816 -0.00000 276 5.2705 -0.00000 277 5.2708 -0.00000 278 5.2737 -0.00000 279 5.3073 -0.00000 280 5.4277 -0.00000 281 5.4279 -0.00000 282 5.5187 -0.00000 283 5.5960 -0.00000 284 5.5962 -0.00000 285 5.6283 -0.00000 286 5.7081 -0.00000 287 5.7083 -0.00000 288 5.8468 -0.00000 289 5.8473 -0.00000 290 5.9362 -0.00000 291 5.9368 -0.00000 292 5.9494 -0.00000 293 6.0060 -0.00000 294 6.0789 -0.00000 295 6.0794 -0.00000 296 6.2282 -0.00000 297 6.2480 -0.00000 298 6.2484 -0.00000 299 6.3334 -0.00000 300 6.3335 -0.00000 301 6.3359 -0.00000 302 6.3741 -0.00000 303 6.4370 -0.00000 304 6.4374 -0.00000 305 6.6092 -0.00000 306 6.6097 -0.00000 307 6.6494 -0.00000 308 6.7009 -0.00000 309 6.7469 -0.00000 310 6.7473 -0.00000 311 6.8675 -0.00000 312 6.8677 -0.00000 313 6.8901 -0.00000 314 7.0203 -0.00000 315 7.0524 -0.00000 316 7.0526 -0.00000 317 7.1410 -0.00000 318 7.1415 -0.00000 319 7.2935 -0.00000 320 7.3720 -0.00000 321 7.3822 -0.00000 322 7.3829 -0.00000 323 7.5046 -0.00000 324 7.5050 -0.00000 325 7.5785 -0.00000 326 7.6227 -0.00000 327 7.6231 -0.00000 328 7.7826 -0.00000 329 7.7831 -0.00000 330 7.8495 -0.00000 331 7.8496 -0.00000 332 7.9353 -0.00000 333 7.9984 -0.00000 334 7.9988 -0.00000 335 8.0508 -0.00000 336 8.1382 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -21.2015 2.00000 2 -21.1168 2.00000 3 -20.7576 2.00000 4 -19.7974 2.00000 5 -19.6752 2.00000 6 -19.0708 2.00000 7 -18.7946 2.00000 8 -18.4287 2.00000 9 -16.1040 2.00000 10 -15.7462 2.00000 11 -15.7085 2.00000 12 -15.5852 2.00000 13 -15.5143 2.00000 14 -15.4922 2.00000 15 -15.4165 2.00000 16 -15.3983 2.00000 17 -15.3372 2.00000 18 -15.2045 2.00000 19 -15.1530 2.00000 20 -15.0297 2.00000 21 -14.9536 2.00000 22 -14.8864 2.00000 23 -14.8725 2.00000 24 -14.8376 2.00000 25 -14.7291 2.00000 26 -14.6667 2.00000 27 -14.6098 2.00000 28 -14.4511 2.00000 29 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cpu time 0.0929: real time 0.0930 FORHAR: cpu time 0.0494: real time 0.0494 MIXING: cpu time 0.0143: real time 0.0143 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 500.63181 500.63181 500.63181 Ewald 189054.37987189063.32970************ 0.64698 3.47724 3.43596 Hartree195506.70154195514.61237************ 0.64270 3.31953 2.80235 E(xc) -2067.64757 -2067.64796 -2061.61533 0.00008 -0.00029 0.00013 Local ************************381475.75463 -1.38347 -6.81671 -6.21369 n-local 779.77312 779.78411 844.82212 0.00360 0.00063 0.01635 augment -163.53169 -163.53259 -175.70186 -0.01121 0.00071 0.00146 Kinetic 8143.60772 8143.35215 7655.69402 -0.24188 0.00924 -0.06351 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.3471191 -18.7440117 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0.000564 0.023199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -818.8133459060 eV energy without entropy= -818.7158911742 energy(sigma->0) = -818.78086100 d Force = 0.1011293E+02[-0.526E+01, 0.255E+02] d Energy = 0.1415393E+02-0.404E+01 d Force =-0.5954979E+03[-0.707E+03,-0.484E+03] d Ewald =-0.5838409E+03-0.117E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0711: real time 0.0711 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -14.153928 1 .order -10.112929 -25.489357 5.263499 (g-gl).g = 0.252E+02 g.g = 0.382E+02 gl.gl = 0.781E+02 g(Force) = 0.382E+02 g(Stress)= 0.000E+00 ortho = 0.126E+01 gamma = 0.32210 trial = 0.66070 opt step = 0.59455 (harmonic = 0.54762) maximal distance =0.20362639 next E = -819.072784 (d E = -14.41337) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0445: real time 0.0445 FEWALD: cpu time 0.0038: real time 0.0038 ORTHCH: cpu time 10.2892: real time 10.2902 LOOP+: cpu time 8152.6545: real time 8153.7485 --------------------------------------- Iteration 10( 1) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 145.5450: real time 145.5597 CHARGE: cpu time 0.5999: real time 0.5999 MIXING: cpu time 0.0031: real time 0.0031 -------------------------------------------- LOOP: cpu time 146.2193: real time 146.2340 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1591138E+00 (-0.2467921E+01) number of electron 518.9999964 magnetization augmentation part 5.5862795 magnetization free energy = -0.818972468237E+03 energy without entropy= -0.818831064505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- POTLOK: cpu time 0.0696: real time 0.0696 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 137.3007: real time 137.3192 CHARGE: cpu time 0.5989: real time 0.5990 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 137.9826: real time 138.0012 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.2619878E+01 (-0.2740220E+01) number of electron 518.9999971 magnetization augmentation part 5.9524473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2142 0.2142 free energy = -0.821592346300E+03 energy without entropy= -0.821581752104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- POTLOK: cpu time 0.0641: real time 0.0641 SETDIJ: cpu time 0.0080: real time 0.0080 EDDAV: cpu time 165.8609: real time 165.8928 CHARGE: cpu time 0.6526: real time 0.6527 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 166.5878: real time 166.6197 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.1758957E+01 (-0.2649673E+01) number of electron 518.9999972 magnetization augmentation part 5.8342325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1868 0.1868 0.1868 free energy = -0.819833389585E+03 energy without entropy= -0.819820791053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- POTLOK: cpu time 0.1478: real time 0.1479 SETDIJ: cpu time 0.0112: real time 0.0112 EDDAV: cpu time 123.1195: real time 123.1354 CHARGE: cpu time 0.6025: real time 0.6026 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 123.8831: real time 123.8991 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.5995259E+00 (-0.8897299E-01) number of electron 518.9999972 magnetization augmentation part 5.8397586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2677 0.3281 0.3281 0.1468 free energy = -0.819233863640E+03 energy without entropy= -0.819230154776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- POTLOK: cpu time 0.0676: real time 0.0676 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 137.8400: real time 137.8597 CHARGE: cpu time 0.5965: real time 0.5966 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 138.5132: real time 138.5331 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1748699E+00 (-0.5468377E-01) number of electron 518.9999960 magnetization augmentation part 5.4107294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3168 0.6848 0.1484 0.2171 0.2171 free energy = -0.819058993708E+03 energy without entropy= -0.818926326425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- POTLOK: cpu time 0.0635: real time 0.0635 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 155.0527: real time 155.0733 CHARGE: cpu time 2.3217: real time 2.3217 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 157.4475: real time 157.4681 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1497250E+00 (-0.1889781E+00) number of electron 518.9999972 magnetization augmentation part 5.8605541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3940 0.7025 0.7025 0.2093 0.2093 0.1466 free energy = -0.819208718728E+03 energy without entropy= -0.819182372158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- POTLOK: cpu time 0.0665: real time 0.0665 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 130.7420: real time 130.7551 CHARGE: cpu time 0.7049: real time 0.7049 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 131.5233: real time 131.5364 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1874789E+00 (-0.3014562E-01) number of electron 518.9999969 magnetization augmentation part 5.7436075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6044 1.3326 1.3326 0.3990 0.2065 0.2065 0.1490 free energy = -0.819021239794E+03 energy without entropy= -0.818996576579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 171.6454: real time 171.6666 CHARGE: cpu time 1.8197: real time 1.8201 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 173.5376: real time 173.5593 eigenvalue-minimisations : 3528 total energy-change (2. order) :-0.1738209E+00 (-0.2206935E+00) number of electron 518.9999954 magnetization augmentation part 5.1444727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5659 1.6876 0.9757 0.4556 0.2057 0.2057 0.2811 0.1500 free energy = -0.819195060701E+03 energy without entropy= -0.819049516942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 122.4495: real time 122.4634 CHARGE: cpu time 0.6935: real time 0.6937 MIXING: cpu time 0.0028: real time 0.0027 -------------------------------------------- LOOP: cpu time 123.2159: real time 123.2300 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2049608E+00 (-0.1755995E+00) number of electron 518.9999967 magnetization augmentation part 5.7019828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5835 1.9406 0.9830 0.4280 0.3783 0.3783 0.2050 0.2050 0.1497 free energy = -0.818990099911E+03 energy without entropy= -0.818909169809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- POTLOK: cpu time 0.0605: real time 0.0605 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 149.6104: real time 149.6294 CHARGE: cpu time 0.6020: real time 0.6021 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 150.2829: real time 150.3020 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.1586663E-01 (-0.2800704E-02) number of electron 518.9999964 magnetization augmentation part 5.5345795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6555 1.9557 1.2940 0.7315 0.7315 0.2053 0.2053 0.1498 0.3134 0.3134 free energy = -0.819005966542E+03 energy without entropy= -0.818878686485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- POTLOK: cpu time 0.0652: real time 0.0652 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 158.5403: real time 158.5651 CHARGE: cpu time 1.4855: real time 1.4859 MIXING: cpu time 0.0141: real time 0.0141 -------------------------------------------- LOOP: cpu time 160.1121: real time 160.1373 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.6276779E-02 (-0.4483539E-03) number of electron 518.9999965 magnetization augmentation part 5.5888669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 2.2730 0.9703 0.9703 0.6102 0.5787 0.2053 0.2053 0.1498 0.3173 0.3173 free energy = -0.818999689763E+03 energy without entropy= -0.818885838218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 12) --------------------------------------- POTLOK: cpu time 0.1435: real time 0.1437 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 139.1490: real time 139.1645 CHARGE: cpu time 0.7081: real time 0.7082 MIXING: cpu time 0.0038: real time 0.0038 -------------------------------------------- LOOP: cpu time 140.0110: real time 140.0268 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.7828827E-03 (-0.2310187E-03) number of electron 518.9999968 magnetization augmentation part 5.6892450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6812 2.3608 1.1290 1.1290 0.6411 0.6411 0.2054 0.2054 0.1498 0.3760 0.3277 0.3277 free energy = -0.818998906880E+03 energy without entropy= -0.818916811907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 13) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 153.1798: real time 153.1997 CHARGE: cpu time 0.6014: real time 0.6014 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 153.8551: real time 153.8749 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.7320113E-03 (-0.3664484E-04) number of electron 518.9999966 magnetization augmentation part 5.6302731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7441 2.3032 1.3059 1.3059 1.0223 0.7105 0.7105 0.2054 0.2054 0.1498 0.3340 0.3340 0.3424 free energy = -0.818998174869E+03 energy without entropy= -0.818894161726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 14) --------------------------------------- POTLOK: cpu time 0.0704: real time 0.0705 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 137.0067: real time 137.0240 CHARGE: cpu time 0.7579: real time 0.7579 MIXING: cpu time 0.0054: real time 0.0054 -------------------------------------------- LOOP: cpu time 137.8470: real time 137.8644 eigenvalue-minimisations : 3472 total energy-change (2. order) :-0.1016527E-03 (-0.2307079E-04) number of electron 518.9999967 magnetization augmentation part 5.6590573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7679 2.3250 1.6579 1.1423 1.1423 0.6905 0.6905 0.7659 0.2054 0.2054 0.1498 0.3296 0.3296 0.3491 free energy = -0.818998276521E+03 energy without entropy= -0.818905900910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 15) --------------------------------------- POTLOK: cpu time 0.0736: real time 0.0736 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 139.5257: real time 139.5435 CHARGE: cpu time 0.5845: real time 0.5846 MIXING: cpu time 0.0044: real time 0.0044 -------------------------------------------- LOOP: cpu time 140.1947: real time 140.2126 eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1749093E-03 (-0.4016565E-05) number of electron 518.9999966 magnetization augmentation part 5.6472276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7549 2.3727 1.7034 1.1747 1.1747 0.6957 0.6957 0.7117 0.2054 0.2054 0.1498 0.4709 0.3295 0.3295 0.3489 free energy = -0.818998101612E+03 energy without entropy= -0.818900011346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 16) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 112.9981: real time 113.0147 CHARGE: cpu time 0.5965: real time 0.5965 MIXING: cpu time 0.0047: real time 0.0047 -------------------------------------------- LOOP: cpu time 113.6694: real time 113.6861 eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.2432880E-04 (-0.1652142E-05) number of electron 518.9999966 magnetization augmentation part 5.6420832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7914 2.5668 1.4860 1.4860 1.0620 1.0620 0.9175 0.6882 0.6882 0.2054 0.2054 0.1498 0.3305 0.3305 0.3462 0.3462 free energy = -0.818998125941E+03 energy without entropy= -0.818898507826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 17) --------------------------------------- POTLOK: cpu time 0.0660: real time 0.0660 SETDIJ: cpu time 0.0089: real time 0.0089 EDDAV: cpu time 113.0279: real time 113.0456 -------------------------------------------- LOOP: cpu time 113.1043: real time 113.1220 eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.8484662E-05 (-0.3256979E-06) number of electron 518.9999966 magnetization augmentation part 5.6420832 magnetization free energy = -0.818998134426E+03 energy without entropy= -0.818900327132E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.4506 2 -65.4523 3 -65.4507 4 -66.7668 5 -66.7658 6 -66.7663 7 -66.1935 8 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-0.757855 -0.472490 -0.93205 2.97487 27.74911 0.012011 1.494950 -0.471949 1.58149 4.09949 27.74900 -1.299233 -0.734353 -0.472515 -0.66087 5.61891 21.46809 1.215211 0.700312 -0.608187 -0.84404 3.01238 21.46805 -1.213739 0.702170 -0.608522 1.50495 4.15694 21.46807 -0.002080 -1.402170 -0.608550 -0.67544 5.63041 15.22955 1.485040 0.163698 -0.468155 -0.84681 2.99411 15.22952 -0.883074 1.202040 -0.468120 1.52218 4.16378 15.22957 -0.599979 -1.364341 -0.469273 -0.60336 5.57189 8.78876 -0.192084 -0.229985 1.434435 -0.83202 3.08567 8.78881 0.294272 -0.050486 1.435564 1.43540 4.13069 8.78878 -0.102869 0.282303 1.435120 0.52996 1.78340 38.03346 -0.001313 -0.001692 -0.097498 ----------------------------------------------------------------------------------- total drift: 0.003084 -0.000265 0.040810 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -818.9981344256 eV energy without entropy= -818.9003271317 energy(sigma->0) = -818.96553199 d Force = 0.2001009E+00[-0.127E+00, 0.527E+00] d Energy = 0.1847885E+00 0.153E-01 d Force = 0.6929691E+02[ 0.678E+02, 0.708E+02] d Ewald = 0.6927508E+02 0.218E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0700: real time 0.0700 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0546: real time 0.0546 FEWALD: cpu time 0.0042: real time 0.0042 ORTHCH: cpu time 10.6952: real time 10.6961 LOOP+: cpu time 2566.4582: real time 2566.7940 --------------------------------------- Iteration 11( 1) --------------------------------------- POTLOK: cpu time 0.1994: real time 0.1995 SETDIJ: cpu time 0.0123: real time 0.0123 EDDAV: cpu time 149.9045: real time 149.9283 CHARGE: cpu time 0.6046: real time 0.6047 MIXING: cpu time 0.0018: real time 0.0018 -------------------------------------------- LOOP: cpu time 150.7226: real time 150.7464 eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.7273597E+02 (-0.3183566E+03) number of electron 519.0000004 magnetization augmentation part 6.5684176 magnetization free energy = -0.746262158905E+03 energy without entropy= -0.746344176982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- POTLOK: cpu time 0.0760: real time 0.0760 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 138.3194: real time 138.3367 CHARGE: cpu time 0.5991: real time 0.5992 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 139.0034: real time 139.0207 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.3648860E+02 (-0.4747945E+02) number of electron 518.9999968 magnetization augmentation part 4.8440656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1407 0.1407 free energy = -0.782750760984E+03 energy without entropy= -0.782745043964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- POTLOK: cpu time 0.0649: real time 0.0649 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 137.2798: real time 137.2998 CHARGE: cpu time 0.5897: real time 0.5897 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 137.9433: real time 137.9634 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.2929918E+02 (-0.7585193E+01) number of electron 519.0000002 magnetization augmentation part 6.6623199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2520 0.3216 0.1824 free energy = -0.753451581067E+03 energy without entropy= -0.753537982801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 166.9885: real time 167.0267 CHARGE: cpu time 3.0953: real time 3.0964 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 170.1560: real time 170.1953 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.1253753E+02 (-0.1625944E+02) number of electron 518.9999970 magnetization augmentation part 4.7901710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8274 1.1864 1.1864 0.1095 free energy = -0.765989109318E+03 energy without entropy= -0.765968102315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- POTLOK: cpu time 0.0730: real time 0.0730 SETDIJ: cpu time 0.0102: real time 0.0102 EDDAV: cpu time 157.9217: real time 157.9415 CHARGE: cpu time 0.5618: real time 0.5619 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 158.5688: real time 158.5886 eigenvalue-minimisations : 3892 total energy-change (2. order) :-0.6012154E+02 (-0.2852969E+02) number of electron 519.0000016 magnetization augmentation part 4.9564369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6934 1.2530 1.2530 0.1101 0.1577 free energy = -0.826110645665E+03 energy without entropy= -0.826036778061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- POTLOK: cpu time 0.0732: real time 0.0732 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 195.2920: real time 195.3224 CHARGE: cpu time 0.6396: real time 0.6396 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 196.0138: real time 196.0441 eigenvalue-minimisations : 4060 total energy-change (2. order) : 0.6549133E+02 (-0.6151576E+02) number of electron 519.0000005 magnetization augmentation part 6.6123697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 1.4005 1.4005 0.5492 0.1168 0.1168 free energy = -0.760619310928E+03 energy without entropy= -0.760664562703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- POTLOK: cpu time 0.0768: real time 0.0768 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 134.7324: real time 134.7470 CHARGE: cpu time 0.6420: real time 0.6421 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 135.4608: real time 135.4754 eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.3041492E+00 (-0.2792149E+01) number of electron 519.0000007 magnetization augmentation part 6.6730995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 1.3875 1.3875 0.5003 0.5003 0.1166 0.1166 free energy = -0.760923460144E+03 energy without entropy= -0.760945566611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 153.8297: real time 153.8478 CHARGE: cpu time 0.6539: real time 0.6540 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 154.5560: real time 154.5742 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.1915285E+00 (-0.3805060E+00) number of electron 519.0000008 magnetization augmentation part 6.5990537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6805 1.3626 1.3626 0.6645 0.6645 0.4770 0.1162 0.1162 free energy = -0.760731931683E+03 energy without entropy= -0.760742419070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- POTLOK: cpu time 0.0783: real time 0.0783 SETDIJ: cpu time 0.0084: real time 0.0084 EDDAV: cpu time 159.6138: real time 159.6324 CHARGE: cpu time 0.6021: real time 0.6022 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 160.3055: real time 160.3243 eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.7556696E+00 (-0.1375810E+00) number of electron 519.0000007 magnetization augmentation part 6.5951349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7363 1.3018 1.3018 1.0171 1.0171 0.5101 0.5101 0.1162 0.1162 free energy = -0.759976262100E+03 energy without entropy= -0.760017325590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 10) --------------------------------------- POTLOK: cpu time 0.0727: real time 0.0727 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 158.7918: real time 158.8083 CHARGE: cpu time 0.7140: real time 0.7140 MIXING: cpu time 0.0036: real time 0.0036 -------------------------------------------- LOOP: cpu time 159.5887: real time 159.6053 eigenvalue-minimisations : 3724 total energy-change (2. order) : 0.1364949E+01 (-0.9450748E-01) number of electron 519.0000007 magnetization augmentation part 6.5600396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8091 1.2961 1.2961 1.3687 1.3201 0.6106 0.6106 0.5471 0.1162 0.1162 free energy = -0.758611312969E+03 energy without entropy= -0.758620500251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 11) --------------------------------------- POTLOK: cpu time 0.0618: real time 0.0618 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 140.4877: real time 140.5062 CHARGE: cpu time 3.4495: real time 3.4500 MIXING: cpu time 0.0156: real time 0.0156 -------------------------------------------- LOOP: cpu time 144.0211: real time 144.0400 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.9956281E+00 (-0.6631813E-01) number of electron 519.0000006 magnetization augmentation part 6.5290545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8078 1.3639 1.3639 1.5841 1.2017 0.6708 0.6708 0.1162 0.1162 0.4952 0.4952 free energy = -0.757615684847E+03 energy without entropy= -0.757565474565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 12) --------------------------------------- POTLOK: cpu time 0.1863: real time 0.1864 SETDIJ: cpu time 0.0128: real time 0.0128 EDDAV: cpu time 178.2368: real time 178.2567 CHARGE: cpu time 0.6289: real time 0.6290 MIXING: cpu time 0.0036: real time 0.0036 -------------------------------------------- LOOP: cpu time 179.0684: real time 179.0885 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.4376070E+00 (-0.3064252E-01) number of electron 519.0000006 magnetization augmentation part 6.5162820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 1.5446 1.5446 1.5812 1.2357 0.7725 0.7725 0.5522 0.5522 0.1162 0.1162 0.3726 free energy = -0.757178077830E+03 energy without entropy= -0.757181182317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 13) --------------------------------------- POTLOK: cpu time 0.0625: real time 0.0625 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 111.9776: real time 111.9891 CHARGE: cpu time 2.3586: real time 2.3587 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 114.4092: real time 114.4208 eigenvalue-minimisations : 3108 total energy-change (2. order) : 0.7461345E+00 (-0.1175160E-01) number of electron 519.0000006 magnetization augmentation part 6.5006765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 1.9644 1.9644 1.3536 1.3536 0.9157 0.9157 0.6182 0.6182 0.6025 0.1162 0.1162 0.2918 free energy = -0.756431943379E+03 energy without entropy= -0.756382417006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 14) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 150.6381: real time 150.6545 CHARGE: cpu time 0.6042: real time 0.6042 MIXING: cpu time 0.0041: real time 0.0041 -------------------------------------------- LOOP: cpu time 151.3170: real time 151.3335 eigenvalue-minimisations : 3220 total energy-change (2. order) : 0.1211815E+01 (-0.2469361E-01) number of electron 519.0000006 magnetization augmentation part 6.4743762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 2.1480 2.1480 1.3641 1.3641 0.9499 0.9499 0.6364 0.6364 0.5685 0.5685 0.1162 0.1162 0.2982 free energy = -0.755220128862E+03 energy without entropy= -0.755180984014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 15) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 148.8983: real time 148.9133 CHARGE: cpu time 3.8067: real time 3.8071 MIXING: cpu time 0.0194: real time 0.0194 -------------------------------------------- LOOP: cpu time 152.7947: real time 152.8101 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.4729540E+00 (-0.4242498E-02) number of electron 519.0000005 magnetization augmentation part 6.4657314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 2.1698 2.1698 1.3768 1.3768 0.9687 0.9687 0.6859 0.6859 0.1162 0.1162 0.5644 0.5644 0.5150 0.2939 free energy = -0.754747174851E+03 energy without entropy= -0.754707039622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 16) --------------------------------------- POTLOK: cpu time 0.1801: real time 0.1801 SETDIJ: cpu time 0.0110: real time 0.0110 EDDAV: cpu time 144.2339: real time 144.2485 CHARGE: cpu time 0.6035: real time 0.6037 MIXING: cpu time 0.0045: real time 0.0045 -------------------------------------------- LOOP: cpu time 145.0330: real time 145.0477 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2030635E+00 (-0.5749013E-03) number of electron 519.0000005 magnetization augmentation part 6.4628807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 3.0731 3.0731 1.3447 1.3447 1.3862 1.3862 0.8221 0.8221 0.6654 0.6654 0.6213 0.6213 0.1162 0.1162 0.2962 free energy = -0.754544111377E+03 energy without entropy= -0.754502377441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 17) --------------------------------------- POTLOK: cpu time 0.0686: real time 0.0686 SETDIJ: cpu time 0.0100: real time 0.0100 EDDAV: cpu time 158.9041: real time 158.9181 CHARGE: cpu time 0.6828: real time 0.6829 MIXING: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 159.6701: real time 159.6842 eigenvalue-minimisations : 3052 total energy-change (2. order) : 0.1573354E+01 (-0.2594119E-01) number of electron 519.0000005 magnetization augmentation part 6.4380668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 3.5722 3.5722 1.3923 1.3923 1.5720 1.2237 0.8805 0.8805 0.1162 0.1162 0.6660 0.6660 0.6048 0.6048 0.5958 0.2961 free energy = -0.752970757341E+03 energy without entropy= -0.752927186663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 18) --------------------------------------- POTLOK: cpu time 0.0624: real time 0.0624 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 150.1088: real time 150.1426 CHARGE: cpu time 0.5996: real time 0.5996 MIXING: cpu time 0.0053: real time 0.0052 -------------------------------------------- LOOP: cpu time 150.7828: real time 150.8166 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.6169597E+00 (-0.5993553E-02) number of electron 519.0000005 magnetization augmentation part 6.4300822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 3.7437 3.7437 1.4482 1.4482 1.5405 1.2814 0.8639 0.8639 0.7382 0.7382 0.1162 0.1162 0.6302 0.6302 0.5760 0.5760 0.2961 free energy = -0.752353797614E+03 energy without entropy= -0.752312435897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 19) --------------------------------------- POTLOK: cpu time 0.0807: real time 0.0807 SETDIJ: cpu time 0.0085: real time 0.0085 EDDAV: cpu time 132.4390: real time 132.4530 CHARGE: cpu time 3.8899: real time 3.8904 MIXING: cpu time 0.0220: real time 0.0220 -------------------------------------------- LOOP: cpu time 136.4401: real time 136.4546 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.3550256E+00 (-0.1787319E-02) number of electron 519.0000005 magnetization augmentation part 6.4217557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 4.1593 4.1593 1.5882 1.5882 1.4218 1.4218 1.0453 1.0453 0.1162 0.1162 0.7921 0.7921 0.6668 0.6668 0.6142 0.6142 0.2961 0.4561 free energy = -0.751998771976E+03 energy without entropy= -0.751958646947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 20) --------------------------------------- POTLOK: cpu time 0.1799: real time 0.1800 SETDIJ: cpu time 0.0136: real time 0.0136 EDDAV: cpu time 139.4347: real time 139.4582 CHARGE: cpu time 0.6027: real time 0.6027 MIXING: cpu time 0.0054: real time 0.0054 -------------------------------------------- LOOP: cpu time 140.2362: real time 140.2599 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.7182015E+00 (-0.8182204E-02) number of electron 519.0000004 magnetization augmentation part 6.4029022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 4.8416 4.8416 1.6464 1.6464 1.3672 1.3672 1.2283 1.2283 0.8398 0.8398 0.1162 0.1162 0.6814 0.6814 0.6179 0.6179 0.6027 0.2961 0.4240 free energy = -0.751280570434E+03 energy without entropy= -0.751238876788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 21) --------------------------------------- POTLOK: cpu time 0.0624: real time 0.0624 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 135.1812: real time 135.1989 CHARGE: cpu time 2.9188: real time 2.9188 MIXING: cpu time 0.0236: real time 0.0237 -------------------------------------------- LOOP: cpu time 138.1926: real time 138.2104 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.6905959E+00 (-0.6522457E-02) number of electron 519.0000003 magnetization augmentation part 6.3739722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 4.8566 4.8566 1.6524 1.6524 1.3674 1.3674 1.2289 1.2289 0.8371 0.8371 0.1162 0.1162 0.6804 0.6804 0.6150 0.6150 0.5953 0.2961 0.4262 0.0644 free energy = -0.750589974577E+03 energy without entropy= -0.750575825072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 22) --------------------------------------- POTLOK: cpu time 0.1818: real time 0.1819 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 148.7962: real time 148.8119 CHARGE: cpu time 0.6047: real time 0.6048 MIXING: cpu time 0.0059: real time 0.0059 -------------------------------------------- LOOP: cpu time 149.6004: real time 149.6162 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.2485745E-01 (-0.1045934E-02) number of electron 519.0000000 magnetization augmentation part 6.2666252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 4.7389 4.7389 1.6134 1.6134 1.3996 1.3996 1.1893 1.1893 0.8332 0.8332 0.6811 0.6811 0.6432 0.6267 0.6267 0.1162 0.1162 0.2961 0.4185 0.2259 0.2259 free energy = -0.750565117130E+03 energy without entropy= -0.750492371772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 23) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0622 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 159.6166: real time 159.6403 CHARGE: cpu time 3.7699: real time 3.7702 MIXING: cpu time 0.0243: real time 0.0243 -------------------------------------------- LOOP: cpu time 163.4800: real time 163.5040 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.3216101E+00 (-0.2753583E-01) number of electron 519.0000004 magnetization augmentation part 6.3979134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1304 4.5337 4.5337 1.6003 1.6003 1.3827 1.3827 1.1227 1.1227 1.0251 1.0251 0.7068 0.7068 0.1162 0.1162 0.6339 0.6339 0.5905 0.5905 0.2961 0.4055 0.3721 0.3721 free energy = -0.750886727235E+03 energy without entropy= -0.750857490384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 24) --------------------------------------- POTLOK: cpu time 0.1828: real time 0.1828 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 137.8469: real time 137.8603 CHARGE: cpu time 0.6048: real time 0.6049 MIXING: cpu time 0.0063: real time 0.0063 -------------------------------------------- LOOP: cpu time 138.6527: real time 138.6661 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.1119204E-01 (-0.9425039E-03) number of electron 519.0000004 magnetization augmentation part 6.4037413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 4.6200 4.6200 1.6571 1.6571 1.4703 1.4703 1.4922 1.4922 1.0412 1.0412 0.7937 0.7937 0.6754 0.6754 0.6597 0.6294 0.6294 0.1162 0.1162 0.2961 0.4115 0.3410 0.3410 free energy = -0.750897919276E+03 energy without entropy= -0.750883580074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 25) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 164.6373: real time 164.6562 CHARGE: cpu time 3.9093: real time 3.9096 MIXING: cpu time 0.0269: real time 0.0269 -------------------------------------------- LOOP: cpu time 168.6431: real time 168.6623 eigenvalue-minimisations : 3920 total energy-change (2. order) :-0.4991804E-01 (-0.2541053E-02) number of electron 519.0000004 magnetization augmentation part 6.4101201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 4.9016 4.9016 2.2801 1.7258 1.7258 1.5381 1.5381 1.0678 1.0678 0.1162 0.1162 0.9304 0.8856 0.8856 0.7293 0.7293 0.6900 0.6900 0.6439 0.6439 0.2961 0.4108 0.3408 0.3408 free energy = -0.750947837314E+03 energy without entropy= -0.750940975713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 26) --------------------------------------- POTLOK: cpu time 0.1958: real time 0.1958 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 142.2301: real time 142.2457 CHARGE: cpu time 0.6047: real time 0.6048 MIXING: cpu time 0.0070: real time 0.0070 -------------------------------------------- LOOP: cpu time 143.0493: real time 143.0650 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.2521383E+00 (-0.8814813E-03) number of electron 519.0000005 magnetization augmentation part 6.4537662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 4.9328 4.9328 2.2576 1.6627 1.6627 1.4233 1.4233 1.1367 1.1367 0.9976 0.9976 0.8240 0.7198 0.7198 0.1162 0.1162 0.6546 0.6546 0.6188 0.6188 0.2961 0.4599 0.4113 0.3422 0.3422 free energy = -0.750695698993E+03 energy without entropy= -0.750745373502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 27) --------------------------------------- POTLOK: cpu time 0.0625: real time 0.0625 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 147.5280: real time 147.5488 CHARGE: cpu time 0.8239: real time 0.8240 MIXING: cpu time 0.0074: real time 0.0074 -------------------------------------------- LOOP: cpu time 148.4287: real time 148.4495 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.1465838E+00 (-0.6247049E-03) number of electron 519.0000005 magnetization augmentation part 6.3099825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 5.0274 5.0274 2.3085 1.5506 1.5506 1.5547 1.5547 1.1343 1.1343 0.9062 0.8159 0.8159 0.7447 0.7447 0.6646 0.6646 0.6628 0.6628 0.1162 0.1162 0.4828 0.2961 0.4117 0.3414 0.3414 0.2126 free energy = -0.750549115157E+03 energy without entropy= -0.750519122437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 28) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 131.7325: real time 131.7540 CHARGE: cpu time 0.6040: real time 0.6042 MIXING: cpu time 0.0074: real time 0.0074 -------------------------------------------- LOOP: cpu time 132.4140: real time 132.4358 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.2054492E+00 (-0.1628041E+00) number of electron 518.9999992 magnetization augmentation part 5.5213449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1044 5.0253 5.0253 2.2863 1.5544 1.5544 1.5349 1.5349 1.1350 1.1350 0.8944 0.8362 0.8362 0.7413 0.7413 0.6676 0.6676 0.6599 0.6599 0.5339 0.4112 0.2961 0.1162 0.1162 0.3415 0.3415 0.0553 0.1169 free energy = -0.750754564381E+03 energy without entropy= -0.750512496378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 29) --------------------------------------- POTLOK: cpu time 0.0620: real time 0.0620 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 173.1801: real time 173.2093 CHARGE: cpu time 0.6020: real time 0.6021 MIXING: cpu time 0.0080: real time 0.0080 -------------------------------------------- LOOP: cpu time 173.8587: real time 173.8879 eigenvalue-minimisations : 4144 total energy-change (2. order) : 0.1450583E+00 (-0.3544282E+00) number of electron 519.0000006 magnetization augmentation part 6.4709592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 4.9785 4.9785 2.2308 1.6532 1.6532 1.3105 1.3105 0.9703 0.9703 1.0956 1.0956 0.9458 0.7056 0.7056 0.8009 0.8009 0.7704 0.7704 0.6570 0.6570 0.1162 0.1162 0.2961 0.4108 0.3407 0.3407 0.1691 0.1691 free energy = -0.750609506049E+03 energy without entropy= -0.750673747879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 30) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 166.9828: real time 167.0002 CHARGE: cpu time 0.6551: real time 0.6552 MIXING: cpu time 0.0082: real time 0.0082 -------------------------------------------- LOOP: cpu time 167.7156: real time 167.7331 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.5671136E-01 (-0.2159072E-01) number of electron 519.0000000 magnetization augmentation part 6.0672441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1013 5.0085 5.0085 2.3470 1.6864 1.6864 1.3587 1.3587 1.0784 1.0784 1.0800 1.0800 0.9113 0.9113 0.8912 0.7151 0.7151 0.6891 0.6891 0.6450 0.6450 0.1162 0.1162 0.2961 0.4105 0.4071 0.3406 0.3406 0.1641 0.1641 free energy = -0.750552794690E+03 energy without entropy= -0.750426157506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 31) --------------------------------------- POTLOK: cpu time 0.0632: real time 0.0632 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 125.6956: real time 125.7079 CHARGE: cpu time 0.6061: real time 0.6061 MIXING: cpu time 0.0083: real time 0.0083 -------------------------------------------- LOOP: cpu time 126.3800: real time 126.3923 eigenvalue-minimisations : 3080 total energy-change (2. order) : 0.1777644E-01 (-0.2583758E-02) number of electron 519.0000002 magnetization augmentation part 6.2081517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 5.0882 5.0882 2.4194 1.7510 1.7510 1.4365 1.4365 1.2475 1.2475 1.0914 1.0914 0.9659 0.9659 0.9379 0.7436 0.7436 0.6656 0.6656 0.6397 0.6397 0.6424 0.1162 0.1162 0.5327 0.2961 0.4108 0.3409 0.3409 0.1631 0.1631 free energy = -0.750535018253E+03 energy without entropy= -0.750460463066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 32) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0068: real time 0.0067 EDDAV: cpu time 138.5611: real time 138.5781 CHARGE: cpu time 0.5991: real time 0.5991 MIXING: cpu time 0.0089: real time 0.0089 -------------------------------------------- LOOP: cpu time 139.2392: real time 139.2563 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.3260813E-01 (-0.7931759E-02) number of electron 518.9999998 magnetization augmentation part 5.9869105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 5.1619 5.1619 2.4190 1.9208 1.9208 1.2172 1.2172 1.4255 1.4255 1.0982 1.0982 1.0805 1.0805 0.9201 0.7683 0.7683 0.6859 0.6859 0.6604 0.6604 0.6493 0.6493 0.1162 0.1162 0.3409 0.3409 0.1634 0.1634 0.4108 0.2961 0.3541 free energy = -0.750567626387E+03 energy without entropy= -0.750418908161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 33) --------------------------------------- POTLOK: cpu time 0.0629: real time 0.0629 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 139.8305: real time 139.8458 CHARGE: cpu time 3.6357: real time 3.6363 MIXING: cpu time 0.0305: real time 0.0305 -------------------------------------------- LOOP: cpu time 143.5664: real time 143.5823 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.1742434E-02 (-0.3248657E-01) number of electron 519.0000004 magnetization augmentation part 6.3946603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 5.2833 5.2833 2.1530 1.8315 1.8315 1.1910 1.1910 1.6075 1.3021 1.3021 1.0386 1.0386 1.1576 1.1576 0.8941 0.7620 0.7620 0.6879 0.6879 0.6626 0.6626 0.6491 0.6491 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.2961 0.4108 0.3663 free energy = -0.750565883953E+03 energy without entropy= -0.750579709992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 34) --------------------------------------- POTLOK: cpu time 0.1739: real time 0.1739 SETDIJ: cpu time 0.0111: real time 0.0111 EDDAV: cpu time 130.4211: real time 130.4362 CHARGE: cpu time 3.9602: real time 3.9609 MIXING: cpu time 0.0338: real time 0.0338 -------------------------------------------- LOOP: cpu time 134.6001: real time 134.6160 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.4548606E-01 (-0.5520065E-01) number of electron 518.9999994 magnetization augmentation part 5.8526078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 5.3522 5.3522 2.1345 2.1345 1.8284 1.8284 1.1948 1.1948 1.3913 1.3913 1.2430 1.0309 1.0309 1.0233 0.7759 0.7759 0.8359 0.6877 0.6877 0.6635 0.6635 0.6982 0.6982 0.1162 0.1162 0.3409 0.3409 0.2961 0.4108 0.3865 0.1633 0.1633 0.2132 free energy = -0.750611370011E+03 energy without entropy= -0.750429729244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 35) --------------------------------------- POTLOK: cpu time 0.1929: real time 0.1932 SETDIJ: cpu time 0.0135: real time 0.0135 EDDAV: cpu time 123.5143: real time 123.5304 CHARGE: cpu time 0.8056: real time 0.8057 MIXING: cpu time 0.0093: real time 0.0093 -------------------------------------------- LOOP: cpu time 124.5356: real time 124.5520 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.1293918E-01 (-0.8501409E-01) number of electron 519.0000005 magnetization augmentation part 6.4539259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 5.3727 5.3727 2.0272 1.8008 1.8008 1.8053 1.8053 1.4792 1.4792 1.2055 1.2055 1.0335 1.0335 1.1230 0.8461 0.8461 0.7765 0.7765 0.6865 0.6865 0.7295 0.6433 0.6433 0.1162 0.1162 0.3409 0.3409 0.5503 0.1633 0.1633 0.2961 0.4120 0.4120 0.3306 free energy = -0.750598430833E+03 energy without entropy= -0.750650841756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 36) --------------------------------------- POTLOK: cpu time 0.0646: real time 0.0646 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 148.4205: real time 148.4411 CHARGE: cpu time 0.6039: real time 0.6039 MIXING: cpu time 0.0104: real time 0.0104 -------------------------------------------- LOOP: cpu time 149.1062: real time 149.1269 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.2598043E-01 (-0.3972558E-01) number of electron 518.9999996 magnetization augmentation part 5.9820931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 5.4478 5.4478 2.3034 2.1920 2.1920 1.6804 1.6804 1.2437 1.2437 1.4485 1.4485 1.0378 1.0378 1.0526 0.8507 0.8507 0.7599 0.7599 0.6705 0.6705 0.6398 0.6398 0.6307 0.6307 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.2961 0.4277 0.4116 0.3912 0.3043 free energy = -0.750572450402E+03 energy without entropy= -0.750422027475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 37) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 143.3685: real time 143.3847 CHARGE: cpu time 0.6023: real time 0.6023 MIXING: cpu time 0.0106: real time 0.0106 -------------------------------------------- LOOP: cpu time 144.0507: real time 144.0670 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.1819785E-01 (-0.4492935E-01) number of electron 519.0000005 magnetization augmentation part 6.4402218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 5.4659 5.4659 2.2145 2.2145 2.2230 1.6361 1.6361 1.2739 1.2739 1.5144 1.5144 1.0254 1.0254 0.9493 0.9493 0.8316 0.8316 0.7965 0.7965 0.7679 0.6827 0.6827 0.6484 0.6484 0.5871 0.5871 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.2961 0.4107 0.3959 0.3033 free energy = -0.750590648253E+03 energy without entropy= -0.750632429083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 38) --------------------------------------- POTLOK: cpu time 0.0736: real time 0.0736 SETDIJ: cpu time 0.0106: real time 0.0106 EDDAV: cpu time 131.0479: real time 131.0643 CHARGE: cpu time 3.8838: real time 3.8842 MIXING: cpu time 0.0366: real time 0.0366 -------------------------------------------- LOOP: cpu time 135.0526: real time 135.0694 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.4741654E-01 (-0.5296762E-02) number of electron 518.9999999 magnetization augmentation part 6.1581393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1052 5.4660 5.4660 2.2235 2.2143 2.2143 1.6361 1.6361 1.2739 1.2739 1.5144 1.5144 1.0254 1.0254 0.9490 0.9490 0.8317 0.8317 0.7964 0.7964 0.7683 0.6827 0.6827 0.6484 0.6484 0.5871 0.5871 0.1162 0.1162 0.3409 0.3409 0.0018 0.1633 0.1633 0.2961 0.4107 0.3959 0.3033 free energy = -0.750543231716E+03 energy without entropy= -0.750447405575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 39) --------------------------------------- POTLOK: cpu time 0.1890: real time 0.1890 SETDIJ: cpu time 0.0121: real time 0.0121 EDDAV: cpu time 148.3104: real time 148.3298 CHARGE: cpu time 3.6077: real time 3.6079 MIXING: cpu time 0.0352: real time 0.0352 -------------------------------------------- LOOP: cpu time 152.1544: real time 152.1740 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.2015493E-01 (-0.3596223E-02) number of electron 519.0000003 magnetization augmentation part 6.3768773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 5.4418 5.4418 2.3386 2.1978 2.1978 1.5958 1.5958 1.2941 1.2941 1.4778 1.4778 1.1277 1.1277 1.0283 1.0283 0.9181 0.9181 0.8061 0.8061 0.1162 0.1162 0.7000 0.7000 0.6618 0.6618 0.7066 0.6340 0.6340 0.5626 0.5626 0.3409 0.3409 0.1633 0.1633 0.2961 0.4107 0.3959 0.3047 free energy = -0.750563386643E+03 energy without entropy= -0.750564597397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 40) --------------------------------------- POTLOK: cpu time 0.1729: real time 0.1731 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 126.5516: real time 126.5660 CHARGE: cpu time 0.6021: real time 0.6023 MIXING: cpu time 0.0119: real time 0.0119 -------------------------------------------- LOOP: cpu time 127.3501: real time 127.3649 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.2148120E-01 (-0.2343816E-02) number of electron 518.9999999 magnetization augmentation part 6.1896654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 5.4714 5.4714 2.4088 2.4088 2.3382 1.6614 1.6614 1.5371 1.5371 1.2755 1.2755 1.3505 1.3505 1.0242 1.0242 0.8821 0.8821 0.9235 0.9235 0.7616 0.7616 0.1162 0.1162 0.6775 0.6775 0.6457 0.6457 0.6658 0.6107 0.6107 0.3409 0.3409 0.1633 0.1633 0.2961 0.4354 0.4107 0.3921 0.3046 free energy = -0.750541905440E+03 energy without entropy= -0.750456477707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 41) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 130.8465: real time 130.8604 CHARGE: cpu time 1.0239: real time 1.0239 MIXING: cpu time 0.0368: real time 0.0368 -------------------------------------------- LOOP: cpu time 131.9768: real time 131.9908 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.8072729E-02 (-0.1235476E-02) number of electron 519.0000002 magnetization augmentation part 6.3186984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 5.4828 5.4828 2.7649 2.7649 2.3744 1.8074 1.8074 1.6370 1.6370 1.2685 1.2685 1.3268 1.3268 1.0189 1.0189 0.9912 0.9912 0.9087 0.7611 0.7611 0.7902 0.7902 0.6744 0.6744 0.6509 0.6509 0.6544 0.6544 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.2961 0.4652 0.4264 0.4109 0.3905 0.3044 free energy = -0.750549978169E+03 energy without entropy= -0.750519667961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 42) --------------------------------------- POTLOK: cpu time 0.3161: real time 0.3161 SETDIJ: cpu time 0.0145: real time 0.0145 EDDAV: cpu time 140.8306: real time 140.8479 CHARGE: cpu time 0.6029: real time 0.6029 MIXING: cpu time 0.0126: real time 0.0127 -------------------------------------------- LOOP: cpu time 141.7766: real time 141.7941 eigenvalue-minimisations : 2604 total energy-change (2. order) : 0.7876637E-02 (-0.5807899E-03) number of electron 519.0000000 magnetization augmentation part 6.2285647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1658 5.4838 5.4838 2.8471 2.8471 2.3729 1.9336 1.9336 1.5991 1.5991 1.2692 1.2692 1.3505 1.3505 1.0132 1.0132 0.9890 0.9890 0.9211 0.9211 0.8367 0.8367 0.7180 0.7180 0.6832 0.6832 0.7026 0.6490 0.6490 0.5868 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.5122 0.2961 0.4106 0.4017 0.3824 0.3044 free energy = -0.750542101532E+03 energy without entropy= -0.750471130716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 43) --------------------------------------- POTLOK: cpu time 0.0660: real time 0.0660 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 91.3038: real time 91.3131 CHARGE: cpu time 2.1744: real time 2.1746 MIXING: cpu time 0.0418: real time 0.0418 -------------------------------------------- LOOP: cpu time 93.5926: real time 93.6021 eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1818123E-02 (-0.6668657E-04) number of electron 519.0000001 magnetization augmentation part 6.2641353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 5.4617 5.4617 2.8522 2.8522 1.9998 1.9998 2.0982 1.5971 1.5971 1.2702 1.2702 1.6098 1.2071 1.2071 1.0151 1.0151 1.0223 1.0223 0.9394 0.9394 0.7638 0.7638 0.1162 0.1162 0.7665 0.6837 0.6837 0.6664 0.6664 0.6223 0.6223 0.6320 0.3409 0.3409 0.1633 0.1633 0.4825 0.2961 0.4106 0.3972 0.3702 0.3044 free energy = -0.750543919655E+03 energy without entropy= -0.750487869958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 44) --------------------------------------- POTLOK: cpu time 0.1875: real time 0.1875 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 115.6861: real time 115.7003 CHARGE: cpu time 0.7723: real time 0.7724 MIXING: cpu time 0.0135: real time 0.0135 -------------------------------------------- LOOP: cpu time 116.6711: real time 116.6855 eigenvalue-minimisations : 2408 total energy-change (2. order) : 0.9277257E-03 (-0.1056861E-04) number of electron 519.0000001 magnetization augmentation part 6.2468388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 5.4681 5.4681 3.1205 3.1205 2.0217 2.0217 1.9034 1.9034 1.5826 1.5826 1.2711 1.2711 1.2852 1.2852 1.0288 1.0288 1.0277 1.0277 0.9014 0.9014 0.7439 0.7439 0.7055 0.7055 0.6514 0.6514 0.6972 0.6528 0.6528 0.6108 0.6108 0.1162 0.1162 0.3409 0.3409 0.1633 0.1633 0.2961 0.4547 0.4106 0.3965 0.3599 0.3043 free energy = -0.750542991930E+03 energy without entropy= -0.750479345722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 45) --------------------------------------- POTLOK: cpu time 0.0717: real time 0.0717 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 112.3597: real time 112.3720 CHARGE: cpu time 0.7865: real time 0.7866 MIXING: cpu time 0.0155: real time 0.0155 -------------------------------------------- LOOP: cpu time 113.2402: real time 113.2526 eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.2381382E-03 (-0.1130309E-05) number of electron 519.0000001 magnetization augmentation part 6.2502660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1586 5.4656 5.4656 3.1429 3.1429 2.2151 2.2151 1.6343 1.6343 1.7807 1.2713 1.2713 1.4398 1.4398 1.3181 1.0351 1.0351 1.0866 1.0866 0.8126 0.8126 0.8607 0.8607 0.6942 0.6942 0.6872 0.6872 0.7037 0.7037 0.6525 0.6525 0.1162 0.1162 0.3409 0.3409 0.5708 0.1633 0.1633 0.2961 0.4633 0.4336 0.4107 0.3973 0.3582 0.3043 free energy = -0.750543230068E+03 energy without entropy= -0.750481056503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 46) --------------------------------------- POTLOK: cpu time 0.0808: real time 0.0808 SETDIJ: cpu time 0.0082: real time 0.0082 EDDAV: cpu time 122.0167: real time 122.0360 CHARGE: cpu time 0.6048: real time 0.6051 MIXING: cpu time 0.0143: real time 0.0143 -------------------------------------------- LOOP: cpu time 122.7248: real time 122.7444 eigenvalue-minimisations : 2436 total energy-change (2. order) : 0.6873905E-03 (-0.7364722E-05) number of electron 519.0000000 magnetization augmentation part 6.2141475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 4.7015 4.7015 2.6938 2.3758 2.3758 1.5987 1.5987 1.7742 1.5403 1.5403 1.4595 1.4595 1.2291 1.2291 1.2570 1.2570 0.8560 0.8560 0.9370 0.9370 0.3153 0.3153 0.0425 0.0425 0.1399 0.6432 0.6432 0.8205 0.8205 0.7052 0.7052 0.5847 0.5847 0.6284 0.6284 0.2968 0.3617 0.4676 0.4088 0.4088 free energy = -0.750542542677E+03 energy without entropy= -0.750465448874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 47) --------------------------------------- POTLOK: cpu time 0.0655: real time 0.0655 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 99.3570: real time 99.3675 CHARGE: cpu time 0.7300: real time 0.7302 MIXING: cpu time 0.0130: real time 0.0130 -------------------------------------------- LOOP: cpu time 100.1720: real time 100.1827 eigenvalue-minimisations : 2268 total energy-change (2. order) :-0.6408164E-03 (-0.5526138E-05) number of electron 519.0000001 magnetization augmentation part 6.2463257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 4.7121 4.7121 2.5015 2.5015 2.7265 1.7124 1.7124 1.5516 1.5516 1.7820 1.3465 1.3465 1.5077 1.3807 1.3807 0.9847 0.9847 0.0413 0.0413 0.3513 0.3513 0.1064 0.8434 0.8434 0.9517 0.6396 0.6396 0.8309 0.8309 0.6391 0.6391 0.6875 0.6875 0.6399 0.6399 0.5083 0.3226 0.3762 0.3762 0.4230 0.4058 free energy = -0.750543183494E+03 energy without entropy= -0.750479630938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 48) --------------------------------------- POTLOK: cpu time 0.0670: real time 0.0670 SETDIJ: cpu time 0.0063: real time 0.0063 EDDAV: cpu time 119.9953: real time 120.0209 CHARGE: cpu time 1.4651: real time 1.4654 MIXING: cpu time 0.0135: real time 0.0135 -------------------------------------------- LOOP: cpu time 121.5473: real time 121.5731 eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.5530373E-03 (-0.5003154E-05) number of electron 519.0000000 magnetization augmentation part 6.2133729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 4.7098 4.7098 2.8229 2.5538 2.5538 1.7013 1.7013 1.7722 1.5447 1.5447 1.4734 1.4734 1.3623 1.3623 1.3855 1.0249 1.0249 0.8207 0.8207 0.0540 0.0540 0.6736 0.6736 0.1630 0.1630 0.3630 0.3630 0.9100 0.8332 0.8332 0.6057 0.6057 0.6793 0.6793 0.6730 0.6730 0.2837 0.2837 0.5238 0.3668 0.4023 0.4116 free energy = -0.750542630456E+03 energy without entropy= -0.750465563513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 49) --------------------------------------- POTLOK: cpu time 0.0757: real time 0.0757 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 96.8297: real time 96.8396 CHARGE: cpu time 3.7002: real time 3.7005 MIXING: cpu time 0.0411: real time 0.0411 -------------------------------------------- LOOP: cpu time 100.6533: real time 100.6636 eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7500725E-03 (-0.5384132E-05) number of electron 519.0000001 magnetization augmentation part 6.2501872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 4.6126 4.6126 2.8623 2.5544 2.5544 1.6879 1.6879 1.5103 1.5103 1.6577 1.6577 1.4716 1.4716 1.3208 1.3208 1.0445 1.0445 0.4387 0.4387 0.0418 0.0418 0.1424 0.4336 0.4336 0.8207 0.8207 0.6851 0.6851 0.8710 0.8377 0.8377 0.6159 0.6159 0.6901 0.6901 0.6571 0.6571 0.2773 0.3498 0.3498 0.5024 0.4002 0.4102 free energy = -0.750543380529E+03 energy without entropy= -0.750481676073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 50) --------------------------------------- POTLOK: cpu time 0.1835: real time 0.1835 SETDIJ: cpu time 0.0126: real time 0.0126 EDDAV: cpu time 101.5481: real time 101.5596 CHARGE: cpu time 0.6070: real time 0.6070 MIXING: cpu time 0.0144: real time 0.0144 -------------------------------------------- LOOP: cpu time 102.3657: real time 102.3772 eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.4686863E-03 (-0.1059307E-04) number of electron 519.0000000 magnetization augmentation part 6.1966708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 4.3932 4.3932 2.9138 2.6824 2.6824 1.9117 1.9117 1.9036 1.9036 1.5379 1.5379 1.4111 1.4111 1.2161 1.2161 1.0993 1.0993 0.9000 0.9000 0.2610 0.2610 0.0524 0.0524 0.8196 0.8196 0.6866 0.6866 0.1645 0.8437 0.8437 0.6588 0.6588 0.7682 0.6936 0.6936 0.7199 0.6973 0.4284 0.4284 0.2745 0.4679 0.3832 0.3994 0.4090 free energy = -0.750542911842E+03 energy without entropy= -0.750459313415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 51) --------------------------------------- POTLOK: cpu time 0.0638: real time 0.0638 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 114.0215: real time 114.0517 CHARGE: cpu time 3.6162: real time 3.6165 MIXING: cpu time 0.0507: real time 0.0507 -------------------------------------------- LOOP: cpu time 117.7590: real time 117.7895 eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.3948130E-04 (-0.6295903E-05) number of electron 519.0000001 magnetization augmentation part 6.2362271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 4.9649 4.9649 2.7630 2.3550 2.3550 1.5658 1.5658 1.6362 1.6362 1.5159 1.5159 1.2133 1.2133 1.1494 1.1494 0.5194 0.5194 0.8198 0.8198 0.1932 0.1932 0.9027 0.9027 0.8512 0.8512 0.0680 0.0680 0.7090 0.7090 0.7295 0.7295 0.1547 0.2772 0.2772 0.5694 0.5694 0.4809 0.3840 0.4001 0.4123 free energy = -0.750542872361E+03 energy without entropy= -0.750475365039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 52) --------------------------------------- POTLOK: cpu time 0.1859: real time 0.1861 SETDIJ: cpu time 0.0115: real time 0.0115 EDDAV: cpu time 93.2658: real time 93.2791 CHARGE: cpu time 0.7982: real time 0.7985 MIXING: cpu time 0.0114: real time 0.0114 -------------------------------------------- LOOP: cpu time 94.2728: real time 94.2866 eigenvalue-minimisations : 2212 total energy-change (2. order) : 0.9738463E-04 (-0.3823609E-05) number of electron 519.0000000 magnetization augmentation part 6.2047565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 5.0416 5.0416 2.6421 2.3222 2.3222 1.7363 1.7363 1.1653 1.1653 1.5487 1.5487 1.1494 1.1494 1.3427 1.3427 1.2028 1.2028 1.2813 0.4152 0.4152 0.0665 0.0665 0.8787 0.8787 0.0981 0.8131 0.8131 0.8311 0.8311 0.1613 0.6331 0.6331 0.6779 0.6197 0.5033 0.3431 0.3972 0.3972 0.4532 0.4000 0.4106 free energy = -0.750542774977E+03 energy without entropy= -0.750462378327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 53) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 97.0191: real time 97.0349 CHARGE: cpu time 0.6049: real time 0.6049 MIXING: cpu time 0.0132: real time 0.0132 -------------------------------------------- LOOP: cpu time 97.7073: real time 97.7231 eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.6603770E-04 (-0.3467409E-05) number of electron 519.0000001 magnetization augmentation part 6.2345032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 4.6520 4.6520 2.5435 2.1274 2.1274 2.3065 2.3065 1.1602 1.1602 1.5251 1.5251 1.3907 1.3907 1.1644 1.1644 1.2315 1.2315 1.1919 0.6587 0.6587 0.8644 0.8644 0.2138 0.2138 0.0579 0.0579 0.8675 0.8675 0.1509 0.7704 0.7704 0.6327 0.6327 0.6861 0.5855 0.5855 0.4908 0.4279 0.3728 0.3728 0.4009 0.4106 free energy = -0.750542841014E+03 energy without entropy= -0.750474725435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 54) --------------------------------------- POTLOK: cpu time 0.0650: real time 0.0650 SETDIJ: cpu time 0.0083: real time 0.0083 EDDAV: cpu time 103.4988: real time 103.5110 CHARGE: cpu time 3.9469: real time 3.9470 MIXING: cpu time 0.0400: real time 0.0400 -------------------------------------------- LOOP: cpu time 107.5590: real time 107.5714 eigenvalue-minimisations : 1876 total energy-change (2. order) : 0.1353934E-03 (-0.6160650E-06) number of electron 519.0000001 magnetization augmentation part 6.2261371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 3.9891 3.9891 2.8341 2.8341 3.0234 2.3325 2.3325 1.3512 1.3512 1.6857 1.5556 1.5556 1.2864 1.2864 1.2175 1.2175 1.1099 1.1099 0.7691 0.7691 0.8654 0.8654 0.2241 0.2241 0.0505 0.0505 0.9127 0.9127 0.1552 0.7697 0.7697 0.6430 0.6430 0.6558 0.6390 0.2843 0.4918 0.4918 0.5013 0.3504 0.3975 0.3975 0.4116 free energy = -0.750542705621E+03 energy without entropy= -0.750471081747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 55) --------------------------------------- POTLOK: cpu time 0.2424: real time 0.2426 SETDIJ: cpu time 0.0111: real time 0.0111 EDDAV: cpu time 75.4460: real time 75.4528 -------------------------------------------- LOOP: cpu time 75.7008: real time 75.7077 eigenvalue-minimisations : 1680 total energy-change (2. order) : 0.7371498E-05 (-0.1816872E-06) number of electron 519.0000001 magnetization augmentation part 6.2261371 magnetization free energy = -0.750542698249E+03 energy without entropy= -0.750470574897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.0362 2 -65.0379 3 -65.0357 4 -66.5938 5 -66.5933 6 -66.5934 7 -66.5821 8 -66.5821 9 -66.5818 10 -66.3087 11 -66.3081 12 -66.3087 13 -66.4161 14 -66.4166 15 -66.4159 16 -66.5246 17 -66.5248 18 -66.5246 19 -66.3821 20 -66.3818 21 -66.3818 22 -66.3493 23 -66.3494 24 -66.3488 25 -67.9849 26 -68.0262 27 -68.3262 28 -77.5495 29 -68.8180 30 -67.9289 31 -67.5339 32 -69.1074 33 -66.8591 34 -66.8589 35 -66.8534 36 -67.0258 37 -67.0256 38 -67.0253 39 -67.0266 40 -67.0265 41 -67.0262 42 -66.8619 43 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aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 0.6060: real time 0.6061 FORLOC: cpu time 0.0380: real time 0.0380 FORNL : cpu time 21.3572: real time 21.3586 STRESS: cpu time 144.8118: real time 144.8254 FORCOR: cpu time 0.0945: real time 0.0945 FORHAR: cpu time 0.0491: real time 0.0491 MIXING: cpu time 0.0140: real time 0.0140 OFIELD: cpu time 0.0001: real time 0.0001 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 500.63181 500.63181 500.63181 Ewald 190020.08710190028.23128************ 0.47313 3.18173 2.93517 Hartree196209.28866196216.33334************ 0.59963 3.16484 2.49241 E(xc) -2077.60202 -2077.60407 -2071.07579 -0.00127 -0.00089 0.00105 Local ************************383674.09449 -1.19448 -6.48491 -5.53269 n-local 783.74017 783.76570 805.55773 -0.00098 0.01305 0.01041 augment -160.24931 -160.25070 -176.88174 -0.01387 0.00161 0.00431 Kinetic 8147.38041 8147.10242 7799.32874 -0.22208 -0.00119 -0.06879 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4489040 -11.8681021 174.8255846 -0.3599205 -0.1257517 -0.1581195 in kB -9.7854319 -10.1437225 149.4242460 -0.3076257 -0.1074805 -0.1351455 external PRESSURE = 43.1650305 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1874.54 direct lattice vectors reciprocal lattice vectors 7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000 -3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000 0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654 length of vectors 7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654 FORCES acting on ions 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----------------------------------------------------------------------------------- -1.11835 2.59117 32.39737 1.015420 0.257179 -0.831022 2.00687 4.13033 32.39721 -0.721987 0.740257 -0.843172 -0.88888 6.06738 32.39680 -0.287314 -1.009188 -0.835005 -1.07621 2.34779 26.02738 0.182970 -0.382345 0.249598 2.19648 4.28822 26.02711 0.238498 0.349116 0.250624 -1.12020 6.15222 26.02725 -0.422694 0.031865 0.249310 -1.09923 2.32018 19.74826 0.412306 0.321695 0.312778 2.23198 4.28197 19.74833 -0.485211 0.196967 0.313461 -1.13270 6.18613 19.74828 0.072948 -0.518526 0.313426 -1.07732 2.34357 13.40871 -0.198815 0.230461 -0.407052 2.20067 4.28917 13.40862 -0.100225 -0.282853 -0.405182 -1.12332 6.15539 13.40863 0.298789 0.056121 -0.407114 2.61712 0.25114 29.17799 -0.669382 -0.761708 -0.663144 5.85718 2.14083 29.17813 0.993432 -0.199564 -0.662051 2.60064 4.00211 29.17796 -0.320339 0.962702 -0.660709 2.55870 0.22179 22.87775 -0.088232 0.112967 0.066288 5.91189 2.10510 22.87771 -0.052938 -0.133157 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-1.498802 5.15174 2.38227 24.53541 1.182974 -0.932345 0.091646 2.74427 3.27044 24.53536 0.214482 1.488479 0.091159 3.17897 0.74149 24.53543 -1.399882 -0.559312 0.091079 5.13686 2.35370 18.34913 1.399269 -0.654642 -1.130456 2.77647 3.27184 18.34914 -0.133123 1.537186 -1.131218 3.16159 0.76873 18.34912 -1.263836 -0.886125 -1.130398 5.15725 2.36523 11.95835 0.921341 -0.884258 -0.315886 2.75632 3.28381 11.95837 0.304061 1.238163 -0.317258 3.16152 0.74520 11.95836 -1.227266 -0.355740 -0.316957 -0.52554 5.66891 27.70855 -1.431821 0.352002 -0.066357 -0.95503 3.10456 27.70861 0.410808 -1.416243 -0.066629 1.48075 4.01486 27.70844 1.018720 1.060500 -0.066739 -0.52811 5.63508 21.44255 -1.160174 0.951531 -0.367789 -0.92442 3.11929 21.44246 -0.244315 -1.479703 -0.367435 1.45256 4.03386 21.44250 1.402037 0.528561 -0.367797 -0.53061 5.62481 15.19950 -1.324516 0.800238 -1.110737 -0.91437 3.12232 15.19948 -0.028804 -1.549922 -1.111030 1.44494 4.04128 15.19950 1.354284 0.746769 -1.112121 -0.60656 5.54238 8.88490 0.497752 -0.240292 0.642735 -0.80492 3.09767 8.88502 -0.039934 0.552909 0.642447 1.41146 4.14821 8.88496 -0.455496 -0.309058 0.639330 0.52987 1.78324 38.02647 -0.000800 -0.001163 -0.083954 ----------------------------------------------------------------------------------- total drift: 0.004913 0.000989 -0.005734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -750.5426982493 eV energy without entropy= -750.4705748966 energy(sigma->0) = -750.51865713 d Force =-0.1236547E+03[-0.267E+03, 0.199E+02] d Energy =-0.6845544E+02-0.552E+02 d Force =-0.9022636E+03[-0.121E+04,-0.596E+03] d Ewald =-0.8555373E+03-0.467E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0735: real time 0.0736 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 68.455436 1 .order 123.654686 -19.918997 267.228368 (g-gl).g = 0.253E+02 g.g = 0.297E+02 gl.gl = 0.382E+02 g(Force) = 0.297E+02 g(Stress)= 0.000E+00 ortho = 0.192E+01 gamma = 0.66307 trial = 0.64276 opt step = 0.04459 (harmonic = 0.04459) maximal distance =0.01928913 next E = -819.689010 (d E = -0.69088) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0445: real time 0.0445 FEWALD: cpu time 0.0038: real time 0.0038 ORTHCH: cpu time 10.7032: real time 10.7041 LOOP+: cpu time 7751.6892: real time 7752.6934 --------------------------------------- Iteration 12( 1) --------------------------------------- POTLOK: cpu time 0.0808: real time 0.0808 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 129.7164: real time 129.7316 CHARGE: cpu time 1.3045: real time 1.3047 MIXING: cpu time 0.0125: real time 0.0125 -------------------------------------------- LOOP: cpu time 131.1209: real time 131.1362 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6995970E+02 (-0.2715912E+03) number of electron 518.9999956 magnetization augmentation part 5.5439468 magnetization free energy = -0.820502404335E+03 energy without entropy= -0.820394614794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- POTLOK: cpu time 0.1870: real time 0.1870 SETDIJ: cpu time 0.0120: real time 0.0120 EDDAV: cpu time 145.9678: real time 145.9838 CHARGE: cpu time 1.2512: real time 1.2513 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 147.4200: real time 147.4361 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2565013E+01 (-0.1123890E+02) number of electron 518.9999962 magnetization augmentation part 6.1472125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7799 0.7799 free energy = -0.823067417434E+03 energy without entropy= -0.823056997455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 148.4937: real time 148.5108 CHARGE: cpu time 0.5919: real time 0.5919 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 149.1575: real time 149.1747 eigenvalue-minimisations : 3472 total energy-change (2. order) :-0.2333921E+02 (-0.1764204E+02) number of electron 518.9999919 magnetization augmentation part 4.5855714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4837 0.8056 0.1618 free energy = -0.846406629234E+03 energy without entropy= -0.846399413516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- POTLOK: cpu time 0.0697: real time 0.0697 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 144.2482: real time 144.2694 CHARGE: cpu time 0.5981: real time 0.5983 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 144.9248: real time 144.9462 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.2387476E+02 (-0.8576375E+01) number of electron 518.9999963 magnetization augmentation part 6.0540037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9493 1.6058 1.1171 0.1250 free energy = -0.822531872767E+03 energy without entropy= -0.822512136595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- POTLOK: cpu time 0.0703: real time 0.0703 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 175.9491: real time 175.9748 CHARGE: cpu time 0.6644: real time 0.6644 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 176.6927: real time 176.7184 eigenvalue-minimisations : 3976 total energy-change (2. order) :-0.1341537E+02 (-0.1135110E+02) number of electron 518.9999955 magnetization augmentation part 5.7860795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 2.2895 1.0218 0.6320 0.1290 free energy = -0.835947241287E+03 energy without entropy= -0.835940965888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0640 SETDIJ: cpu time 0.0077: real time 0.0077 EDDAV: cpu time 196.8569: real time 196.8816 CHARGE: cpu time 3.3401: real time 3.3404 MIXING: cpu time 0.0113: real time 0.0112 -------------------------------------------- LOOP: cpu time 200.2800: real time 200.3050 eigenvalue-minimisations : 4564 total energy-change (2. order) :-0.7930983E+01 (-0.3771183E+02) number of electron 518.9999969 magnetization augmentation part 5.5281538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 2.4704 1.0031 0.7980 0.1327 0.1818 free energy = -0.843878224421E+03 energy without entropy= -0.843926000272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- POTLOK: cpu time 0.1763: real time 0.1764 SETDIJ: cpu time 0.0129: real time 0.0129 EDDAV: cpu time 136.1632: real time 136.1796 CHARGE: cpu time 0.7198: real time 0.7198 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 137.0749: real time 137.0913 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.2022476E+02 (-0.2265886E+02) number of electron 518.9999965 magnetization augmentation part 5.8590011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8523 2.6065 0.9552 0.6703 0.5685 0.1334 0.1796 free energy = -0.823653466993E+03 energy without entropy= -0.823659500627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0091: real time 0.0091 EDDAV: cpu time 148.1952: real time 148.2142 CHARGE: cpu time 0.6042: real time 0.6043 MIXING: cpu time 0.0107: real time 0.0107 -------------------------------------------- LOOP: cpu time 148.8821: real time 148.9011 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1445196E+01 (-0.9430808E+00) number of electron 518.9999964 magnetization augmentation part 5.8356261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 2.4629 0.9244 0.9244 0.4956 0.4956 0.1338 0.1709 free energy = -0.822208270870E+03 energy without entropy= -0.822191640552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- POTLOK: cpu time 0.1744: real time 0.1744 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 141.8288: real time 141.8468 CHARGE: cpu time 3.9967: real time 3.9972 MIXING: cpu time 0.0151: real time 0.0151 -------------------------------------------- LOOP: cpu time 146.0267: real time 146.0453 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5302538E+00 (-0.1977656E+00) number of electron 518.9999964 magnetization augmentation part 5.8262051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7899 2.3987 0.9286 0.9286 0.6774 0.6774 0.4038 0.1338 0.1709 free energy = -0.821678017096E+03 energy without entropy= -0.821694848042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- POTLOK: cpu time 0.2978: real time 0.2981 SETDIJ: cpu time 0.0131: real time 0.0131 EDDAV: cpu time 146.9059: real time 146.9223 CHARGE: cpu time 3.7834: real time 3.7839 MIXING: cpu time 0.0148: real time 0.0148 -------------------------------------------- LOOP: cpu time 151.0151: real time 151.0323 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.5969999E+00 (-0.3830560E-01) number of electron 518.9999963 magnetization augmentation part 5.8166914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 2.4099 0.8827 0.8827 1.0330 0.8076 0.4682 0.4682 0.1338 0.1707 free energy = -0.821081017243E+03 energy without entropy= -0.821038800160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- POTLOK: cpu time 0.1865: real time 0.1865 SETDIJ: cpu time 0.0123: real time 0.0123 EDDAV: cpu time 151.4753: real time 151.4896 CHARGE: cpu time 0.6994: real time 0.6994 MIXING: cpu time 0.0044: real time 0.0044 -------------------------------------------- LOOP: cpu time 152.3779: real time 152.3922 eigenvalue-minimisations : 3220 total energy-change (2. order) : 0.5300259E+00 (-0.3313543E-01) number of electron 518.9999963 magnetization augmentation part 5.8216231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8355 2.3938 1.0895 1.0895 1.0975 0.8650 0.5572 0.5572 0.1338 0.1707 0.4007 free energy = -0.820550991370E+03 energy without entropy= -0.820525572175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 12) --------------------------------------- POTLOK: cpu time 0.0684: real time 0.0684 SETDIJ: cpu time 0.0082: real time 0.0082 EDDAV: cpu time 140.6343: real time 140.6526 CHARGE: cpu time 3.7783: real time 3.7791 MIXING: cpu time 0.0176: real time 0.0176 -------------------------------------------- LOOP: cpu time 144.5068: real time 144.5260 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.2083352E+00 (-0.5776874E+00) number of electron 518.9999937 magnetization augmentation part 4.8790610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7725 2.4095 1.1319 1.1319 1.0669 0.8860 0.5651 0.5651 0.3970 0.1338 0.1707 0.0393 free energy = -0.820759326525E+03 energy without entropy= -0.820602937780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 13) --------------------------------------- POTLOK: cpu time 0.1870: real time 0.1870 SETDIJ: cpu time 0.0121: real time 0.0121 EDDAV: cpu time 155.0942: real time 155.1122 CHARGE: cpu time 3.6262: real time 3.6264 MIXING: cpu time 0.0172: real time 0.0172 -------------------------------------------- LOOP: cpu time 158.9367: real time 158.9549 eigenvalue-minimisations : 3724 total energy-change (2. order) : 0.1928142E+00 (-0.6228340E-02) number of electron 518.9999941 magnetization augmentation part 5.0016235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7591 2.4240 1.2274 1.2274 1.0535 0.8832 0.5761 0.5761 0.3679 0.1338 0.1708 0.2344 0.2344 free energy = -0.820566512321E+03 energy without entropy= -0.820425004465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 14) --------------------------------------- POTLOK: cpu time 0.1732: real time 0.1732 SETDIJ: cpu time 0.0135: real time 0.0135 EDDAV: cpu time 163.7604: real time 163.7771 CHARGE: cpu time 3.8359: real time 3.8363 MIXING: cpu time 0.0190: real time 0.0190 -------------------------------------------- LOOP: cpu time 167.8019: real time 167.8190 eigenvalue-minimisations : 3780 total energy-change (2. order) : 0.3728441E+00 (-0.9025505E-01) number of electron 518.9999952 magnetization augmentation part 5.5419091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7691 2.4138 1.3968 1.3968 1.0704 0.8813 0.6310 0.6310 0.4027 0.4027 0.1338 0.2725 0.1709 0.1949 free energy = -0.820193668267E+03 energy without entropy= -0.820080852787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 15) --------------------------------------- POTLOK: cpu time 0.1847: real time 0.1846 SETDIJ: cpu time 0.0108: real time 0.0108 EDDAV: cpu time 148.1833: real time 148.1997 CHARGE: cpu time 0.8415: real time 0.8415 MIXING: cpu time 0.0042: real time 0.0042 -------------------------------------------- LOOP: cpu time 149.2243: real time 149.2408 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.2451055E-01 (-0.5761622E-02) number of electron 518.9999957 magnetization augmentation part 5.6393485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8116 2.3863 1.7053 1.7053 1.0192 0.9584 0.7098 0.7098 0.5124 0.5124 0.4059 0.1338 0.1709 0.2164 0.2164 free energy = -0.820169157718E+03 energy without entropy= -0.820070155881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 16) --------------------------------------- POTLOK: cpu time 0.0616: real time 0.0616 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 139.1643: real time 139.1967 CHARGE: cpu time 3.6911: real time 3.6914 MIXING: cpu time 0.0191: real time 0.0191 -------------------------------------------- LOOP: cpu time 142.9428: real time 142.9755 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.1016785E-01 (-0.2163534E-02) number of electron 518.9999959 magnetization augmentation part 5.7203876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8433 2.3446 1.8935 1.8935 1.1309 0.8357 0.8357 0.8048 0.6392 0.6392 0.4502 0.4502 0.1338 0.1709 0.2138 0.2138 free energy = -0.820179325565E+03 energy without entropy= -0.820112353384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 17) --------------------------------------- POTLOK: cpu time 0.1746: real time 0.1747 SETDIJ: cpu time 0.0143: real time 0.0143 EDDAV: cpu time 145.4370: real time 145.4548 CHARGE: cpu time 0.8196: real time 0.8197 MIXING: cpu time 0.0048: real time 0.0048 -------------------------------------------- LOOP: cpu time 146.4502: real time 146.4683 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.7104650E-02 (-0.1746359E-02) number of electron 518.9999958 magnetization augmentation part 5.6844689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 2.3342 2.1216 2.1216 1.0579 1.0579 1.1393 0.8608 0.6577 0.6577 0.5591 0.4800 0.4800 0.1338 0.1709 0.2140 0.2140 free energy = -0.820172220915E+03 energy without entropy= -0.820085689944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 18) --------------------------------------- POTLOK: cpu time 0.0609: real time 0.0609 SETDIJ: cpu time 0.0063: real time 0.0063 EDDAV: cpu time 131.6438: real time 131.6595 CHARGE: cpu time 0.6860: real time 0.6861 MIXING: cpu time 0.0051: real time 0.0051 -------------------------------------------- LOOP: cpu time 132.4022: real time 132.4180 eigenvalue-minimisations : 3220 total energy-change (2. order) :-0.4596357E-02 (-0.2988853E-03) number of electron 518.9999959 magnetization augmentation part 5.7266545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 2.2432 2.2432 2.2416 1.1689 1.1689 1.2107 0.8777 0.6741 0.6741 0.5773 0.5773 0.4547 0.4547 0.1338 0.1709 0.2139 0.2139 free energy = -0.820176817272E+03 energy without entropy= -0.820111313672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 19) --------------------------------------- POTLOK: cpu time 0.0619: real time 0.0619 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 129.9756: real time 130.0023 CHARGE: cpu time 0.6004: real time 0.6004 MIXING: cpu time 0.0050: real time 0.0050 -------------------------------------------- LOOP: cpu time 130.6494: real time 130.6761 eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3410765E-02 (-0.1963331E-03) number of electron 518.9999956 magnetization augmentation part 5.6092689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 2.2809 2.2809 2.1871 1.2390 1.2390 1.2161 0.8706 0.7010 0.7010 0.6564 0.6564 0.4527 0.4527 0.1338 0.3362 0.1709 0.2138 0.2138 free energy = -0.820173406507E+03 energy without entropy= -0.820064575900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 20) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0622 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 157.0712: real time 157.0886 CHARGE: cpu time 3.7799: real time 3.7802 MIXING: cpu time 0.0231: real time 0.0231 -------------------------------------------- LOOP: cpu time 160.9430: real time 160.9607 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1086038E-02 (-0.6591924E-04) number of electron 518.9999956 magnetization augmentation part 5.5983519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 2.3281 2.3281 2.2588 1.2667 1.2667 1.1388 0.8311 0.7486 0.7486 0.6415 0.6415 0.4587 0.4587 0.4256 0.1338 0.3412 0.1709 0.2138 0.2138 free energy = -0.820174492545E+03 energy without entropy= -0.820060671784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 21) --------------------------------------- POTLOK: cpu time 0.1851: real time 0.1851 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 126.9273: real time 126.9399 CHARGE: cpu time 0.6797: real time 0.6797 MIXING: cpu time 0.0060: real time 0.0060 -------------------------------------------- LOOP: cpu time 127.8098: real time 127.8223 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2812452E-02 (-0.4960720E-04) number of electron 518.9999957 magnetization augmentation part 5.6642607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 2.4539 2.4539 2.2470 1.3667 1.3667 1.1258 0.8708 0.8708 0.8709 0.6734 0.6734 0.5971 0.5160 0.4643 0.4643 0.1338 0.3445 0.1709 0.2138 0.2138 free energy = -0.820171680093E+03 energy without entropy= -0.820077904857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 22) --------------------------------------- POTLOK: cpu time 0.0740: real time 0.0740 SETDIJ: cpu time 0.0163: real time 0.0163 EDDAV: cpu time 139.4153: real time 139.4306 CHARGE: cpu time 3.9031: real time 3.9037 MIXING: cpu time 0.0250: real time 0.0251 -------------------------------------------- LOOP: cpu time 143.4337: real time 143.4496 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.5824385E-03 (-0.1811074E-04) number of electron 518.9999957 magnetization augmentation part 5.6542763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 2.7848 2.7848 2.5116 1.5608 1.5608 0.9518 0.9518 0.8315 0.8315 0.7109 0.7109 0.7413 0.7413 0.4913 0.4683 0.4683 0.1338 0.3477 0.1709 0.2138 0.2138 free energy = -0.820172262531E+03 energy without entropy= -0.820075383025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 23) --------------------------------------- POTLOK: cpu time 0.1877: real time 0.1880 SETDIJ: cpu time 0.0145: real time 0.0145 EDDAV: cpu time 143.7409: real time 143.7598 CHARGE: cpu time 3.6422: real time 3.6425 MIXING: cpu time 0.0234: real time 0.0234 -------------------------------------------- LOOP: cpu time 147.6086: real time 147.6282 eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.9231600E-03 (-0.2689979E-04) number of electron 518.9999958 magnetization augmentation part 5.6848363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 2.6433 2.6433 2.4967 1.6194 1.6194 1.1022 1.1022 0.9483 0.8304 0.8304 0.6941 0.6941 0.6739 0.6739 0.4626 0.4626 0.4618 0.1338 0.3516 0.1709 0.2138 0.2138 free energy = -0.820173185691E+03 energy without entropy= -0.820086523845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 24) --------------------------------------- POTLOK: cpu time 0.1702: real time 0.1702 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 137.5666: real time 137.5818 CHARGE: cpu time 0.6584: real time 0.6587 MIXING: cpu time 0.0104: real time 0.0104 -------------------------------------------- LOOP: cpu time 138.4123: real time 138.4277 eigenvalue-minimisations : 3220 total energy-change (2. order) : 0.5323743E-03 (-0.7880933E-05) number of electron 518.9999957 magnetization augmentation part 5.6580299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 2.6746 2.6746 2.4879 1.6671 1.6671 1.1500 1.1500 1.0173 0.7799 0.7799 0.6939 0.6939 0.6940 0.6940 0.5497 0.4625 0.4625 0.1338 0.1709 0.2138 0.2138 0.4067 0.3581 free energy = -0.820172653317E+03 energy without entropy= -0.820076865395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 25) --------------------------------------- POTLOK: cpu time 0.0661: real time 0.0661 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 101.8925: real time 101.9020 CHARGE: cpu time 3.8700: real time 3.8703 MIXING: cpu time 0.0256: real time 0.0256 -------------------------------------------- LOOP: cpu time 105.8611: real time 105.8709 eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1190809E-03 (-0.1709965E-05) number of electron 518.9999957 magnetization augmentation part 5.6560579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 2.8474 2.8474 2.5275 1.7521 1.7521 1.1469 1.1469 1.0362 0.8669 0.8669 0.6896 0.6896 0.7552 0.6834 0.6834 0.1338 0.4620 0.4620 0.1709 0.2138 0.2138 0.4708 0.4121 0.3547 free energy = -0.820172772398E+03 energy without entropy= -0.820076251326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 26) --------------------------------------- POTLOK: cpu time 0.1594: real time 0.1594 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 101.6616: real time 101.6726 CHARGE: cpu time 0.7212: real time 0.7212 MIXING: cpu time 0.0072: real time 0.0072 -------------------------------------------- LOOP: cpu time 102.5563: real time 102.5673 eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.1312562E-03 (-0.1626864E-05) number of electron 518.9999957 magnetization augmentation part 5.6639780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9823 2.9255 2.9255 2.0954 1.8017 1.8017 1.6387 1.1614 1.1614 0.9948 0.8599 0.8599 0.6911 0.6911 0.7302 0.7302 0.6594 0.4607 0.4607 0.1338 0.4486 0.1709 0.2138 0.2138 0.3539 0.3743 free energy = -0.820172903654E+03 energy without entropy= -0.820079001778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 27) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 122.7573: real time 122.7704 CHARGE: cpu time 1.9326: real time 1.9333 MIXING: cpu time 0.0082: real time 0.0082 -------------------------------------------- LOOP: cpu time 124.7691: real time 124.7829 eigenvalue-minimisations : 2324 total energy-change (2. order) :-0.1643750E-03 (-0.2198621E-05) number of electron 518.9999957 magnetization augmentation part 5.6607670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 2.9824 2.5014 2.3446 2.3446 1.8006 1.8006 1.1393 1.1393 0.9881 0.8571 0.8571 0.6926 0.6926 0.7724 0.7724 0.6638 0.6638 0.4606 0.4606 0.1338 0.1709 0.2138 0.2138 0.4466 0.3528 0.3679 free energy = -0.820173068029E+03 energy without entropy= -0.820078128239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 28) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0640 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 86.0802: real time 86.0896 CHARGE: cpu time 0.9437: real time 0.9439 MIXING: cpu time 0.0278: real time 0.0278 -------------------------------------------- LOOP: cpu time 87.1223: real time 87.1319 eigenvalue-minimisations : 2156 total energy-change (2. order) :-0.9941332E-04 (-0.1101507E-05) number of electron 518.9999957 magnetization augmentation part 5.6565722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 3.4947 2.7729 2.2226 2.2226 1.8817 1.8817 1.1582 1.1582 1.0738 1.0738 0.8227 0.8227 0.8411 0.6892 0.6892 0.7033 0.7033 0.6452 0.4606 0.4606 0.1338 0.4520 0.1709 0.2138 0.2138 0.3537 0.3667 free energy = -0.820173167443E+03 energy without entropy= -0.820076730385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 29) --------------------------------------- POTLOK: cpu time 0.1800: real time 0.1800 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 123.4993: real time 123.5140 CHARGE: cpu time 0.5968: real time 0.5968 MIXING: cpu time 0.0077: real time 0.0077 -------------------------------------------- LOOP: cpu time 124.2954: real time 124.3102 eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.7721933E-04 (-0.7529999E-06) number of electron 518.9999957 magnetization augmentation part 5.6602650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 4.1184 2.7896 2.1713 2.1713 1.9668 1.9668 1.2512 1.2512 1.1551 1.1551 0.8314 0.8314 0.8824 0.6901 0.6901 0.6793 0.6793 0.6172 0.6172 0.1338 0.4604 0.4604 0.4545 0.1709 0.2138 0.2138 0.3541 0.3664 free energy = -0.820173244662E+03 energy without entropy= -0.820078045983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 30) --------------------------------------- POTLOK: cpu time 0.0647: real time 0.0647 SETDIJ: cpu time 0.0078: real time 0.0078 EDDAV: cpu time 100.4451: real time 100.4566 CHARGE: cpu time 2.9275: real time 2.9281 MIXING: cpu time 0.0081: real time 0.0081 -------------------------------------------- LOOP: cpu time 103.4532: real time 103.4653 eigenvalue-minimisations : 2156 total energy-change (2. order) :-0.4785874E-04 (-0.3932806E-06) number of electron 518.9999957 magnetization augmentation part 5.6615716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 4.5887 2.7668 2.2297 2.2297 1.9580 1.9580 1.4160 1.4160 1.1170 1.1170 0.9584 0.8241 0.8241 0.7623 0.7623 0.6901 0.6901 0.6527 0.6527 0.4606 0.4606 0.1338 0.1709 0.2138 0.2138 0.4540 0.3536 0.3666 0.3835 free energy = -0.820173292521E+03 energy without entropy= -0.820078550656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 31) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0075: real time 0.0075 EDDAV: cpu time 96.0374: real time 96.0486 CHARGE: cpu time 0.6179: real time 0.6179 MIXING: cpu time 0.0118: real time 0.0118 -------------------------------------------- LOOP: cpu time 96.7388: real time 96.7500 eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1540190E-04 (-0.1269055E-06) number of electron 518.9999957 magnetization augmentation part 5.6606213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 5.4430 2.6061 2.6061 2.0800 2.0800 1.8319 1.8319 1.1631 1.1631 1.1558 1.1558 0.8198 0.8198 0.6895 0.6895 0.8940 0.8386 0.7429 0.7429 0.6516 0.1338 0.4606 0.4606 0.1709 0.2138 0.2138 0.4519 0.3540 0.3642 0.3680 free energy = -0.820173307923E+03 energy without entropy= -0.820078252703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 32) --------------------------------------- POTLOK: cpu time 0.0694: real time 0.0694 SETDIJ: cpu time 0.0079: real time 0.0079 EDDAV: cpu time 93.8666: real time 93.8751 CHARGE: cpu time 0.6734: real time 0.6735 MIXING: cpu time 0.0089: real time 0.0089 -------------------------------------------- LOOP: cpu time 94.6262: real time 94.6348 eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.1734017E-04 (-0.1863953E-06) number of electron 518.9999957 magnetization augmentation part 5.6597005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 6.1354 2.5695 2.5695 2.2900 2.2900 1.8269 1.8269 1.1976 1.1976 1.1675 1.1675 1.0753 0.8216 0.8216 0.6896 0.6896 0.7946 0.7523 0.7523 0.6532 0.6532 0.4606 0.4606 0.1338 0.1709 0.2138 0.2138 0.4523 0.3538 0.3667 0.3598 free energy = -0.820173325263E+03 energy without entropy= -0.820077968488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 33) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 99.6146: real time 99.6249 -------------------------------------------- LOOP: cpu time 99.6868: real time 99.6971 eigenvalue-minimisations : 1820 total energy-change (2. order) :-0.7154296E-05 (-0.5589137E-07) number of electron 518.9999957 magnetization augmentation part 5.6597005 magnetization free energy = -0.820173332417E+03 energy without entropy= -0.820077748599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.4092 2 -65.4108 3 -65.4092 4 -66.7428 5 -66.7418 6 -66.7424 7 -66.2009 8 -66.2008 9 -66.2008 10 -66.2152 11 -66.2142 12 -66.2151 13 -66.7644 14 -66.7643 15 -66.7639 16 -66.4731 17 -66.4729 18 -66.4727 19 -66.1027 20 -66.1025 21 -66.1022 22 -66.3858 23 -66.3855 24 -66.3852 25 -66.9708 26 -67.7167 27 -68.2115 28 -68.5841 29 -67.2943 30 -67.8539 31 -67.8953 32 -68.7126 33 -67.0466 34 -67.0472 35 -67.0428 36 -67.0103 37 -67.0102 38 -67.0102 39 -66.3832 40 -66.3830 41 -66.3831 42 -66.7252 43 -66.7251 44 -66.7257 45 -67.3734 46 -67.3736 47 -67.3731 48 -66.6110 49 -66.6107 50 -66.6107 51 -66.4125 52 -66.4125 53 -66.4116 54 -66.5667 55 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2.55919 32.47926 -1.867655 1.051301 -2.139278 2.01387 4.18140 32.47932 0.029655 -2.144436 -2.147355 -0.93696 6.04791 32.47888 1.841748 1.089350 -2.141635 -1.04392 2.35625 26.02853 -0.432603 -0.334184 -0.221775 2.17297 4.31194 26.02835 0.506681 -0.207768 -0.223108 -1.12906 6.12004 26.02846 -0.072711 0.541493 -0.222930 -1.04451 2.31401 19.78989 -0.814548 0.384886 -0.482095 2.20995 4.33248 19.78996 0.073773 -0.898080 -0.481599 -1.16542 6.14179 19.78994 0.740883 0.512970 -0.482158 -1.04010 2.34639 13.50069 -0.772510 -0.164088 -1.869128 2.17956 4.32008 13.50066 0.529199 -0.587348 -1.870065 -1.13952 6.12173 13.50065 0.244372 0.751072 -1.870346 2.62731 0.30084 29.21499 -0.396457 -0.998539 -1.053116 5.80902 2.12484 29.21507 1.063311 0.154828 -1.052177 2.63859 3.96843 29.21494 -0.664264 0.843191 -1.052367 2.53737 0.26522 22.90239 0.236378 -0.669828 -0.505699 5.88495 2.06487 22.90236 0.461991 0.540338 -0.505920 2.65258 4.06399 22.90230 -0.698836 0.129611 -0.505279 2.53754 0.25938 16.67475 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1.52417 1.98267 24.44247 0.046775 0.423038 1.235313 4.92757 0.34626 18.22220 -1.309045 0.177970 0.382019 -2.76368 4.09401 18.22220 0.499966 -1.218499 0.384156 1.52794 1.95375 18.22217 0.806100 1.041773 0.382925 4.85391 0.33468 11.83876 0.566369 -0.358858 -0.332171 -2.71689 4.03621 11.83871 0.029406 0.669811 -0.330576 1.55473 2.02344 11.83877 -0.598275 -0.314605 -0.330065 -2.16262 4.38279 27.59078 -0.320317 -0.441635 1.070917 0.97746 2.33011 27.59061 0.541288 -0.063320 1.072314 4.87687 -0.31858 27.59081 -0.221820 0.498786 1.071281 -2.17235 4.44499 21.34321 0.671613 -0.973303 0.802111 0.92830 2.29042 21.34317 0.507234 1.067481 0.800734 4.93557 -0.34131 21.34331 -1.177781 -0.094472 0.801835 -2.14421 4.41213 15.05877 0.177928 -0.448148 0.181316 0.94277 2.33144 15.05890 0.296600 0.374077 0.182597 4.89319 -0.34926 15.05885 -0.478651 0.070260 0.182777 -2.05610 4.36545 8.59489 -0.852137 1.199294 0.817914 0.93906 2.43084 8.59477 -0.613688 -1.340060 0.821489 1.11703 5.99199 8.59488 1.464535 0.137987 0.818206 0.00002 -0.00003 28.74155 0.001084 0.002878 -2.045965 -0.00004 0.00002 21.76719 0.001243 -0.000819 6.681708 -3.69166 6.39390 15.30693 0.000668 0.003004 -0.107300 7.38317 -0.00016 8.12497 -0.001118 -0.000232 0.515136 0.00002 0.00008 32.33941 -0.003154 -0.000369 -1.361419 0.00004 0.00005 25.12528 -0.000055 -0.000560 0.878292 -0.00004 -0.00003 18.50873 0.000821 0.000071 7.850562 -0.00025 -0.00039 11.96113 0.002709 0.003675 -0.173919 1.67296 5.78347 32.59103 -0.511960 1.726597 0.707047 -2.15341 4.95102 32.59102 -1.235005 -1.303750 0.708948 0.48071 2.05436 32.59378 1.742662 -0.420052 0.721193 2.10812 6.11749 25.97714 0.438814 -0.820146 1.156660 -2.66024 5.16101 25.97706 0.490215 0.791134 1.156721 0.55226 1.50982 25.97695 -0.929728 0.028874 1.157191 2.17456 6.11131 19.59442 -0.424718 -1.104262 0.026934 -2.68820 5.22166 19.59438 1.168713 0.183996 0.026806 0.51370 1.45526 19.59437 -0.742892 0.920619 0.027221 2.17855 6.06204 13.14006 -1.748808 -1.265433 -0.071258 -2.64747 5.24972 13.14011 1.968729 -0.882425 -0.072604 0.46906 1.47655 13.14016 -0.220203 2.144142 -0.072033 4.24677 4.70067 29.15546 -0.694425 -0.765741 0.326986 1.18934 1.32763 29.15536 1.007805 -0.218165 0.325855 5.63914 0.36605 29.15552 -0.315167 0.983645 0.326509 4.22374 4.95503 22.79499 -0.565534 -1.304376 -0.134796 0.98020 1.18040 22.79502 1.411923 0.163528 -0.134744 5.87096 0.25871 22.79507 -0.847850 1.141914 -0.135635 4.16972 4.94196 16.38016 -0.224413 -2.053041 0.171190 1.01853 1.14018 16.38018 1.888777 0.833069 0.170575 5.88655 0.31200 16.38040 -1.664395 1.220101 0.169103 4.21019 4.75510 9.88334 -0.301400 -1.661857 1.819618 1.16020 1.26861 9.88339 1.588133 0.570648 1.819289 5.70462 0.37045 9.88333 -1.288457 1.091364 1.819199 5.44649 2.43307 31.00958 -0.422190 -0.574817 -0.403432 2.55311 3.49974 31.00926 0.704487 -0.077376 -0.398530 3.07544 0.46146 31.00935 -0.282655 0.654653 -0.404459 5.21060 2.27435 24.56062 -0.288189 1.093474 -0.190452 2.80830 3.37534 24.56055 -0.802366 -0.795577 -0.189772 3.05607 0.74447 24.56062 1.090401 -0.297669 -0.190451 5.18596 2.24122 18.37685 0.173995 1.252182 -0.863771 2.84934 3.37063 18.37687 -1.171176 -0.476268 -0.864734 3.03956 0.78243 18.37684 0.998844 -0.777476 -0.863882 5.25053 2.29140 11.96108 -1.196324 0.456267 0.297008 2.77358 3.40143 11.96107 0.203524 -1.262810 0.297781 3.05088 0.70132 11.96109 0.993976 0.807990 0.296844 -0.64070 5.71075 27.74629 1.156015 -0.685911 -0.439409 -0.93364 2.98387 27.74630 0.015415 1.345144 -0.438966 1.57450 4.09362 27.74618 -1.171464 -0.656792 -0.439473 -0.65166 5.62003 21.46631 1.106052 0.732603 -0.601015 -0.84962 3.01980 21.46627 -1.187167 0.591419 -0.601293 1.50131 4.14840 21.46630 0.080396 -1.323604 -0.601341 -0.66540 5.63003 15.22746 1.329166 0.222164 -0.527415 -0.85150 3.00300 15.22744 -0.855732 1.037637 -0.527399 1.51682 4.15528 15.22749 -0.471515 -1.258608 -0.528517 -0.60358 5.56984 8.79543 -0.149478 -0.198390 1.369162 -0.83014 3.08650 8.79549 0.245770 -0.029298 1.370340 1.43374 4.13191 8.79545 -0.096824 0.229694 1.369746 0.52995 1.78339 38.03297 -0.001287 -0.001643 -0.094285 ----------------------------------------------------------------------------------- total drift: 0.003461 0.000005 0.029019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -820.1733324170 eV energy without entropy= -820.0777485993 energy(sigma->0) = -820.14147114 d Force = 0.1178665E+03[-0.130E+02, 0.249E+03] d Energy = 0.6963063E+02 0.482E+02 d Force = 0.8539248E+03[ 0.583E+03, 0.112E+04] d Ewald = 0.8131355E+03 0.408E+02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0761: real time 0.0761 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0541: real time 0.0541 FEWALD: cpu time 0.0037: real time 0.0037 ORTHCH: cpu time 19.1268: real time 19.1287 LOOP+: cpu time 4707.6723: real time 4708.2417 --------------------------------------- Iteration 13( 1) --------------------------------------- POTLOK: cpu time 0.1829: real time 0.1829 SETDIJ: cpu time 0.0120: real time 0.0120 EDDAV: cpu time 139.3269: real time 139.3414 CHARGE: cpu time 0.7985: real time 0.7987 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 140.3225: real time 140.3372 eigenvalue-minimisations : 2856 total energy-change (2. order) :-0.5361159E+00 (-0.6867442E+00) number of electron 518.9999957 magnetization augmentation part 5.7031582 magnetization free energy = -0.820709441208E+03 energy without entropy= -0.820636336579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 161.7366: real time 161.7568 CHARGE: cpu time 2.5648: real time 2.5653 MIXING: cpu time 0.0021: real time 0.0022 -------------------------------------------- LOOP: cpu time 164.3734: real time 164.3941 eigenvalue-minimisations : 3220 total energy-change (2. order) :-0.2794288E+01 (-0.2605648E+01) number of electron 518.9999920 magnetization augmentation part 4.1548951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0229 0.0229 free energy = -0.823503729043E+03 energy without entropy= -0.823563526126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- POTLOK: cpu time 0.0635: real time 0.0636 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 127.7238: real time 127.7436 CHARGE: cpu time 2.5660: real time 2.5661 MIXING: cpu time 0.0097: real time 0.0097 -------------------------------------------- LOOP: cpu time 130.3698: real time 130.3897 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2767646E+01 (-0.1714753E+01) number of electron 518.9999954 magnetization augmentation part 5.5939972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1160 0.2069 0.0252 free energy = -0.820736083089E+03 energy without entropy= -0.820629382368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- POTLOK: cpu time 0.1805: real time 0.1805 SETDIJ: cpu time 0.0128: real time 0.0128 EDDAV: cpu time 170.4558: real time 170.4749 CHARGE: cpu time 0.6023: real time 0.6023 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 171.2539: real time 171.2730 eigenvalue-minimisations : 4144 total energy-change (2. order) :-0.2681932E-01 (-0.2354182E+00) number of electron 518.9999956 magnetization augmentation part 5.7238857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3720 0.9991 0.0256 0.0914 free energy = -0.820762902411E+03 energy without entropy= -0.820751526538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- POTLOK: cpu time 0.0677: real time 0.0677 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 146.9290: real time 146.9445 CHARGE: cpu time 0.6732: real time 0.6733 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 147.6794: real time 147.6950 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.4291965E-01 (-0.7881530E-02) number of electron 518.9999956 magnetization augmentation part 5.6588320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5562 1.3601 0.7503 0.0256 0.0889 free energy = -0.820719982763E+03 energy without entropy= -0.820625098925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0068: real time 0.0069 EDDAV: cpu time 158.2313: real time 158.2485 CHARGE: cpu time 0.9404: real time 0.9405 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 159.2444: real time 159.2617 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.3601761E-03 (-0.1739383E-02) number of electron 518.9999955 magnetization augmentation part 5.6701071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6644 1.5137 1.1383 0.0256 0.0888 0.5558 free energy = -0.820719622587E+03 energy without entropy= -0.820628186535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- POTLOK: cpu time 0.0682: real time 0.0682 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 132.2497: real time 132.2640 CHARGE: cpu time 3.9012: real time 3.9016 MIXING: cpu time 0.0135: real time 0.0135 -------------------------------------------- LOOP: cpu time 136.2392: real time 136.2538 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.1489941E-03 (-0.1818702E-03) number of electron 518.9999956 magnetization augmentation part 5.6679527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 1.7574 1.2325 0.0256 0.0888 0.5751 0.4892 free energy = -0.820719473593E+03 energy without entropy= -0.820623908846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- POTLOK: cpu time 0.1923: real time 0.1925 SETDIJ: cpu time 0.0114: real time 0.0114 EDDAV: cpu time 124.3370: real time 124.3510 CHARGE: cpu time 0.6957: real time 0.6957 MIXING: cpu time 0.0276: real time 0.0276 -------------------------------------------- LOOP: cpu time 125.2641: real time 125.2783 eigenvalue-minimisations : 3220 total energy-change (2. order) : 0.1237434E-03 (-0.7456154E-04) number of electron 518.9999955 magnetization augmentation part 5.6682166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7696 2.2960 0.9249 0.9249 0.7612 0.0256 0.0888 0.3660 free energy = -0.820719349850E+03 energy without entropy= -0.820624701720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- POTLOK: cpu time 0.1865: real time 0.1865 SETDIJ: cpu time 0.0088: real time 0.0088 EDDAV: cpu time 140.6533: real time 140.6681 CHARGE: cpu time 3.8693: real time 3.8699 MIXING: cpu time 0.0133: real time 0.0133 -------------------------------------------- LOOP: cpu time 144.7312: real time 144.7466 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2422406E-04 (-0.1421598E-04) number of electron 518.9999955 magnetization augmentation part 5.6701701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8211 2.3845 1.1383 1.1383 0.0256 0.0888 0.7942 0.6394 0.3593 free energy = -0.820719374074E+03 energy without entropy= -0.820625812928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- POTLOK: cpu time 0.1948: real time 0.1951 SETDIJ: cpu time 0.0111: real time 0.0111 EDDAV: cpu time 137.1207: real time 137.1342 CHARGE: cpu time 0.7407: real time 0.7407 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 138.0705: real time 138.0843 eigenvalue-minimisations : 3024 total energy-change (2. order) :-0.2010011E-04 (-0.5278411E-05) number of electron 518.9999955 magnetization augmentation part 5.6702419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 2.4254 1.3025 1.3025 0.0256 0.0888 0.7364 0.7364 0.6378 0.3573 free energy = -0.820719394174E+03 energy without entropy= -0.820625902556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 11) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 91.2285: real time 91.2414 -------------------------------------------- LOOP: cpu time 91.2998: real time 91.3128 eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.3031622E-05 (-0.1255782E-05) number of electron 518.9999955 magnetization augmentation part 5.6702419 magnetization free energy = -0.820719397205E+03 energy without entropy= -0.820626214515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.3816 2 -65.3832 3 -65.3816 4 -66.7274 5 -66.7264 6 -66.7270 7 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-0.442862 -1.16380 6.14399 19.78787 0.710605 0.455948 -0.443369 -1.04195 2.34625 13.49613 -0.743669 -0.141933 -1.788539 2.18060 4.31855 13.49611 0.495574 -0.573200 -1.789400 -1.13872 6.12339 13.49609 0.249133 0.714985 -1.789742 2.62681 0.29838 29.21315 -0.412558 -0.986811 -1.034828 5.81140 2.12563 29.21324 1.061139 0.135036 -1.033876 2.63671 3.97010 29.21311 -0.645938 0.851347 -1.033971 2.53843 0.26307 22.90117 0.213612 -0.624509 -0.474809 5.88629 2.06686 22.90114 0.434161 0.497933 -0.475034 2.65018 4.06415 22.90108 -0.648137 0.126713 -0.474373 2.53843 0.25717 16.67102 0.534191 -0.582946 -1.068945 5.89134 2.06985 16.67098 0.238004 0.752975 -1.068525 2.64508 4.06713 16.67101 -0.771434 -0.170718 -1.068318 2.59944 0.31317 10.20074 0.288035 -0.731039 -0.209636 -1.57094 2.09461 10.20070 0.489880 0.614935 -0.210032 2.66306 3.98630 10.20080 -0.776962 0.118113 -0.211833 7.38302 -0.00044 27.27560 0.002852 0.004151 -1.848467 0.00004 0.00001 20.52148 -0.001457 0.000361 -2.921367 0.00006 -0.00003 13.97828 0.000260 0.002214 2.151259 0.00018 0.00007 7.00755 0.001220 0.000781 -4.953469 -0.00043 -0.00034 31.09252 0.001511 0.000629 0.105150 -0.00007 -0.00007 23.78578 0.001611 0.001370 0.415875 0.00007 0.00001 17.27208 -0.001170 0.000397 -1.811693 -0.00002 -0.00003 10.58499 0.000333 -0.000359 -1.335190 4.86586 0.39984 30.78009 0.191206 0.334132 0.041375 -2.77928 4.01385 30.78009 -0.384438 0.000295 0.040635 1.60533 1.98048 30.77963 0.195766 -0.338043 0.036559 4.90337 0.33084 24.44592 -0.337350 -0.185997 1.188129 -2.73825 4.08098 24.44587 0.330193 -0.199155 1.188462 1.52657 1.98231 24.44597 0.005838 0.384138 1.188279 4.92561 0.34912 18.22352 -1.256632 0.148452 0.347584 -2.76518 4.09090 18.22352 0.499325 -1.158231 0.349613 1.53139 1.95402 18.22348 0.754256 1.011182 0.348458 4.85442 0.33599 11.83764 0.596538 -0.372469 -0.327924 -2.71827 4.03599 11.83759 0.026072 0.702865 -0.326340 1.55561 2.02234 11.83765 -0.624994 -0.333910 -0.325861 -2.16086 4.38251 27.59404 -0.381059 -0.382588 1.021712 0.97683 2.33177 27.59387 0.520607 -0.145218 1.023235 4.87575 -0.31996 27.59407 -0.140208 0.521943 1.022050 -2.16909 4.44477 21.34575 0.620541 -0.942569 0.745195 0.92686 2.29335 21.34571 0.506193 1.007768 0.743841 4.93375 -0.34403 21.34585 -1.125563 -0.065493 0.744893 -2.14180 4.41261 15.05931 0.158164 -0.429342 0.169332 0.94114 2.33328 15.05946 0.290304 0.347702 0.170524 4.89240 -0.35159 15.05940 -0.452473 0.078074 0.170727 -2.05565 4.36654 8.59976 -0.898190 1.222589 0.786780 0.93789 2.43069 8.59965 -0.610738 -1.391243 0.790099 1.11775 5.99106 8.59976 1.507875 0.165686 0.786832 0.00002 -0.00003 28.73746 0.001108 0.002930 -1.997808 -0.00004 0.00002 21.77772 0.001250 -0.000825 4.873809 -3.69166 6.39390 15.30757 0.000639 0.002741 -0.028904 7.38317 -0.00016 8.11053 -0.001844 -0.000879 3.802090 0.00002 0.00007 32.33497 -0.002890 -0.000165 -0.865059 0.00004 0.00005 25.12315 -0.000074 -0.000577 0.994315 -0.00005 -0.00003 18.52154 0.000963 0.000012 5.760828 -0.00025 -0.00039 11.96220 0.002715 0.003694 -0.158330 1.67193 5.78497 32.59089 -0.544881 1.578027 0.737651 -2.15420 4.94936 32.59088 -1.089309 -1.257331 0.739342 0.48254 2.05450 32.59368 1.629504 -0.317266 0.751452 2.11051 6.11930 25.98120 0.418800 -0.848538 1.109025 -2.66302 5.16217 25.98111 0.524830 0.787969 1.109151 0.55263 1.50683 25.98101 -0.944314 0.060441 1.109719 2.17294 6.11178 19.59585 -0.425392 -1.141661 0.018967 -2.68780 5.22002 19.59581 1.201520 0.202139 0.018778 0.51492 1.45643 19.59581 -0.775012 0.939817 0.019249 2.17833 6.06255 13.13950 -1.690467 -1.278496 -0.060005 -2.64780 5.24926 13.13955 1.950839 -0.825416 -0.061329 0.46962 1.47648 13.13960 -0.260604 2.100320 -0.060835 4.24719 4.70268 29.15519 -0.716359 -0.834609 0.348927 1.18739 1.32700 29.15508 1.078429 -0.202818 0.347912 5.64067 0.36468 29.15525 -0.363830 1.037009 0.348401 4.22505 4.95506 22.79650 -0.596782 -1.320513 -0.117387 0.97952 1.18151 22.79652 1.441549 0.144504 -0.117396 5.87033 0.25757 22.79658 -0.846148 1.177048 -0.118205 4.17089 4.94024 16.38097 -0.266249 -2.011157 0.159975 1.01944 1.14205 16.38099 1.873515 0.775999 0.159409 5.88448 0.31185 16.38120 -1.607358 1.235417 0.157912 4.21043 4.75564 9.88425 -0.317656 -1.779624 1.925252 1.15960 1.26855 9.88429 1.698351 0.615494 1.924882 5.70497 0.36997 9.88424 -1.382305 1.164315 1.924965 5.44501 2.43401 31.00814 -0.409179 -0.606296 -0.450616 2.55302 3.49799 31.00782 0.725303 -0.050287 -0.445700 3.07700 0.46227 31.00791 -0.316755 0.659063 -0.451601 5.20768 2.27970 24.55937 -0.222857 1.025037 -0.177227 2.80513 3.37015 24.55930 -0.775728 -0.704842 -0.176603 3.06216 0.74432 24.55937 0.998387 -0.320077 -0.177261 5.18353 2.24679 18.37548 0.227468 1.196327 -0.879356 2.84573 3.36573 18.37550 -1.149453 -0.402010 -0.880302 3.04561 0.78175 18.37547 0.923739 -0.795955 -0.879461 5.24591 2.29506 11.96095 -1.102008 0.399670 0.269753 2.77273 3.39560 11.96094 0.205311 -1.153003 0.270430 3.05635 0.70350 11.96095 0.897713 0.754575 0.269538 -0.63499 5.70868 27.74442 1.064578 -0.637626 -0.417529 -0.93470 2.98984 27.74444 0.019341 1.241751 -0.417147 1.56986 4.08972 27.74432 -1.084069 -0.601900 -0.417620 -0.64555 5.62077 21.46514 1.030189 0.752759 -0.595297 -0.85332 3.02473 21.46509 -1.166722 0.515608 -0.595537 1.49890 4.14273 21.46512 0.135735 -1.267874 -0.595600 -0.65872 5.62977 15.22608 1.223184 0.259948 -0.565262 -0.85461 3.00891 15.22605 -0.835439 0.926854 -0.565258 1.51326 4.14963 15.22610 -0.385875 -1.185743 -0.566354 -0.60373 5.56848 8.79986 -0.119017 -0.181821 1.326726 -0.82889 3.08706 8.79992 0.216080 -0.011083 1.327802 1.43264 4.13271 8.79988 -0.098127 0.194899 1.327872 0.52995 1.78338 38.03265 -0.001163 -0.001638 -0.092331 ----------------------------------------------------------------------------------- total drift: 0.003738 0.000109 0.019005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -820.7193972054 eV energy without entropy= -820.6262145153 energy(sigma->0) = -820.68833631 d Force = 0.5451635E+00[ 0.449E+00, 0.642E+00] d Energy = 0.5460648E+00-0.901E-03 d Force =-0.2935209E+02[-0.298E+02,-0.289E+02] d Ewald =-0.2935136E+02-0.732E-03 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.1479: real time 0.1479 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0537: real time 0.0537 FEWALD: cpu time 0.0045: real time 0.0045 ORTHCH: cpu time 14.0439: real time 14.0460 LOOP+: cpu time 1723.2751: real time 1723.4686 --------------------------------------- Iteration 14( 1) --------------------------------------- POTLOK: cpu time 0.1806: real time 0.1806 SETDIJ: cpu time 0.0099: real time 0.0099 EDDAV: cpu time 139.0748: real time 139.0913 CHARGE: cpu time 0.7171: real time 0.7171 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 139.9844: real time 140.0011 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.4271114E+00 (-0.3446542E+01) number of electron 518.9999966 magnetization augmentation part 5.7643236 magnetization free energy = -0.821146505553E+03 energy without entropy= -0.821089836553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 145.0783: real time 145.0926 CHARGE: cpu time 0.7024: real time 0.7024 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 145.8545: real time 145.8688 eigenvalue-minimisations : 3220 total energy-change (2. order) :-0.6306830E+01 (-0.6327024E+01) number of electron 518.9999934 magnetization augmentation part 4.1923477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0401 0.0401 free energy = -0.827453335273E+03 energy without entropy= -0.827482524376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- POTLOK: cpu time 0.0634: real time 0.0634 SETDIJ: cpu time 0.0060: real time 0.0060 EDDAV: cpu time 135.3790: real time 135.4031 CHARGE: cpu time 2.3938: real time 2.3938 MIXING: cpu time 0.0288: real time 0.0288 -------------------------------------------- LOOP: cpu time 137.8711: real time 137.8953 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6164979E+01 (-0.1707985E+01) number of electron 518.9999963 magnetization augmentation part 5.6022129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2291 0.4138 0.0443 free energy = -0.821288356577E+03 energy without entropy= -0.821188008420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- POTLOK: cpu time 0.1862: real time 0.1862 SETDIJ: cpu time 0.0102: real time 0.0102 EDDAV: cpu time 179.3625: real time 179.3826 CHARGE: cpu time 0.7669: real time 0.7669 MIXING: cpu time 0.0119: real time 0.0119 -------------------------------------------- LOOP: cpu time 180.3376: real time 180.3577 eigenvalue-minimisations : 4144 total energy-change (2. order) :-0.1341238E+00 (-0.6922886E+00) number of electron 518.9999965 magnetization augmentation part 5.7763352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3962 1.0276 0.0460 0.1149 free energy = -0.821422480413E+03 energy without entropy= -0.821440378847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- POTLOK: cpu time 0.1793: real time 0.1794 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 136.2191: real time 136.2348 CHARGE: cpu time 0.6012: real time 0.6013 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 137.0132: real time 137.0290 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.2211827E+00 (-0.9408404E-01) number of electron 518.9999965 magnetization augmentation part 5.6846639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5861 1.4125 0.7774 0.0461 0.1081 free energy = -0.821201297729E+03 energy without entropy= -0.821107367271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- POTLOK: cpu time 0.0650: real time 0.0650 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 146.2818: real time 146.2994 CHARGE: cpu time 4.0498: real time 4.0500 MIXING: cpu time 0.0124: real time 0.0124 -------------------------------------------- LOOP: cpu time 150.4162: real time 150.4339 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.1179814E-03 (-0.6900590E-02) number of electron 518.9999964 magnetization augmentation part 5.7348969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 1.3805 1.2961 0.5833 0.0461 0.1079 free energy = -0.821201179748E+03 energy without entropy= -0.821123606861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- POTLOK: cpu time 0.2580: real time 0.2580 SETDIJ: cpu time 0.0422: real time 0.0422 EDDAV: cpu time 158.9068: real time 158.9314 CHARGE: cpu time 0.7618: real time 0.7618 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 159.9715: real time 159.9961 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.1476993E-02 (-0.7679653E-03) number of electron 518.9999965 magnetization augmentation part 5.7025778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7312 1.6269 1.4101 0.0461 0.1079 0.7008 0.4951 free energy = -0.821199702755E+03 energy without entropy= -0.821109579140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- POTLOK: cpu time 0.0627: real time 0.0627 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 131.1433: real time 131.1608 CHARGE: cpu time 0.6021: real time 0.6022 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 131.8179: real time 131.8355 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.4406824E-04 (-0.4216053E-03) number of electron 518.9999964 magnetization augmentation part 5.6868560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7825 2.1936 1.0416 1.0416 0.6771 0.0461 0.1079 0.3696 free energy = -0.821199746823E+03 energy without entropy= -0.821106915563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 9) --------------------------------------- POTLOK: cpu time 0.0630: real time 0.0630 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 178.4662: real time 178.4857 CHARGE: cpu time 0.7659: real time 0.7660 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 179.3049: real time 179.3245 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.2958104E-03 (-0.8835953E-04) number of electron 518.9999965 magnetization augmentation part 5.7044927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8169 2.3762 1.1102 1.1102 0.8802 0.0461 0.1079 0.5522 0.3525 free energy = -0.821199451013E+03 energy without entropy= -0.821111033161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 10) --------------------------------------- POTLOK: cpu time 0.0635: real time 0.0635 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 130.6033: real time 130.6168 CHARGE: cpu time 2.7080: real time 2.7084 MIXING: cpu time 0.0031: real time 0.0031 -------------------------------------------- LOOP: cpu time 133.3846: real time 133.3986 eigenvalue-minimisations : 3276 total energy-change (2. order) :-0.1984022E-03 (-0.3654863E-04) number of electron 518.9999965 magnetization augmentation part 5.7097410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 2.4220 1.2515 1.2515 0.0461 0.1079 0.7722 0.7722 0.5830 0.3505 free energy = -0.821199649415E+03 energy without entropy= -0.821112919438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 11) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 145.8377: real time 145.8545 CHARGE: cpu time 0.6067: real time 0.6069 MIXING: cpu time 0.0047: real time 0.0047 -------------------------------------------- LOOP: cpu time 146.5200: real time 146.5369 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.9659598E-05 (-0.1170067E-04) number of electron 518.9999964 magnetization augmentation part 5.7006692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 2.4642 1.4138 1.4138 0.8287 0.8287 0.0461 0.1079 0.5590 0.4984 0.3512 free energy = -0.821199659075E+03 energy without entropy= -0.821110601768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 12) --------------------------------------- POTLOK: cpu time 0.0731: real time 0.0732 SETDIJ: cpu time 0.0090: real time 0.0090 EDDAV: cpu time 116.9101: real time 116.9245 -------------------------------------------- LOOP: cpu time 116.9937: real time 117.0081 eigenvalue-minimisations : 2576 total energy-change (2. order) : 0.2611239E-05 (-0.3633620E-05) number of electron 518.9999964 magnetization augmentation part 5.7006692 magnetization free energy = -0.821199656463E+03 energy without entropy= -0.821111970271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.3232 2 -65.3248 3 -65.3231 4 -66.6950 5 -66.6941 6 -66.6946 7 -66.2245 8 -66.2244 9 -66.2244 10 -66.2262 11 -66.2252 12 -66.2261 13 -66.6846 14 -66.6846 15 -66.6841 16 -66.4542 17 -66.4541 18 -66.4539 19 -66.1298 20 -66.1296 21 -66.1294 22 -66.3822 23 -66.3820 24 -66.3816 25 -67.1020 26 -67.6174 27 -68.2096 28 -69.1686 29 -67.4317 30 -67.8306 31 -67.7761 32 -68.8350 33 -66.9942 34 -66.9947 35 -66.9901 36 -66.9902 37 -66.9900 38 -66.9900 39 -66.4621 40 -66.4619 41 -66.4620 42 -66.7469 43 -66.7468 44 -66.7471 45 -67.3477 46 -67.3479 47 -67.3475 48 -66.6579 49 -66.6576 50 -66.6577 51 -66.4759 52 -66.4758 53 -66.4751 54 -66.5518 55 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2.56432 32.46612 -1.348490 0.890909 -1.964059 2.01275 4.17320 32.46614 -0.090378 -1.617398 -1.973109 -0.92924 6.05103 32.46571 1.443505 0.720306 -1.966769 -1.04910 2.35489 26.02834 -0.319890 -0.347833 -0.146376 2.17674 4.30813 26.02815 0.461819 -0.103414 -0.147326 -1.12764 6.12520 26.02826 -0.140942 0.450641 -0.147419 -1.05329 2.31500 19.78321 -0.608008 0.391252 -0.355580 2.21348 4.32437 19.78328 -0.035140 -0.722353 -0.355043 -1.16017 6.14891 19.78325 0.643219 0.330834 -0.355436 -1.04608 2.34594 13.48593 -0.680638 -0.093279 -1.612737 2.18295 4.31512 13.48589 0.421865 -0.542396 -1.613343 -1.13692 6.12713 13.48588 0.259746 0.635984 -1.613867 2.62568 0.29287 29.20905 -0.448025 -0.961674 -0.994130 5.81675 2.12741 29.20914 1.056942 0.091777 -0.993148 2.63250 3.97384 29.20901 -0.606149 0.869662 -0.993057 2.54079 0.25825 22.89843 0.165820 -0.525768 -0.406552 5.88928 2.07133 22.89840 0.372621 0.407100 -0.406785 2.64482 4.06451 22.89834 -0.538562 0.118831 -0.406075 2.54040 0.25223 16.66265 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0.217660 0.713213 0.00002 -0.00003 28.72831 0.001154 0.003048 -1.891876 -0.00003 0.00002 21.80132 0.001240 -0.000803 1.466690 -3.69166 6.39392 15.30901 0.000571 0.002168 0.154457 7.38316 -0.00017 8.07818 -0.004555 -0.003071 14.167852 0.00000 0.00006 32.32503 -0.002264 0.000322 0.419982 0.00004 0.00005 25.11836 -0.000120 -0.000626 1.266175 -0.00005 -0.00002 18.55026 0.001248 -0.000140 1.721101 -0.00025 -0.00039 11.96460 0.002722 0.003717 -0.113169 1.66961 5.78834 32.59057 -0.626109 1.256010 0.806885 -2.15598 4.94565 32.59057 -0.768703 -1.165367 0.808095 0.48662 2.05482 32.59344 1.389338 -0.086019 0.819843 2.11588 6.12338 25.99029 0.367499 -0.911529 0.995130 -2.66923 5.16479 25.99020 0.605081 0.774970 0.995404 0.55347 1.50013 25.99009 -0.973222 0.136437 0.996191 2.16931 6.11283 19.59906 -0.456630 -1.227547 0.002073 -2.68689 5.21634 19.59903 1.291701 0.218070 0.001726 0.51765 1.45905 19.59902 -0.833931 1.009593 0.002360 2.17782 6.06370 13.13825 -1.559413 -1.307693 -0.037053 -2.64854 5.24825 13.13830 1.910533 -0.697460 -0.038348 0.47086 1.47634 13.13835 -0.351226 2.001783 -0.038004 4.24815 4.70719 29.15459 -0.762834 -0.989391 0.396347 1.18302 1.32557 29.15446 1.235745 -0.165903 0.395590 5.64410 0.36161 29.15465 -0.474609 1.154486 0.395691 4.22796 4.95511 22.79987 -0.660297 -1.366002 -0.070383 0.97801 1.18402 22.79990 1.512758 0.112157 -0.070532 5.86892 0.25501 22.79995 -0.853651 1.254800 -0.071153 4.17350 4.93639 16.38277 -0.356246 -1.927011 0.125959 1.02147 1.14623 16.38280 1.845842 0.656190 0.125478 5.87985 0.31151 16.38301 -1.489835 1.271329 0.123938 4.21099 4.75686 9.88629 -0.365484 -2.010375 2.145505 1.15827 1.26843 9.88633 1.921960 0.689588 2.144923 5.70575 0.36887 9.88627 -1.558607 1.320779 2.145096 5.44171 2.43613 31.00492 -0.375804 -0.677577 -0.559893 2.55283 3.49406 31.00461 0.770503 0.014473 -0.554940 3.08050 0.46410 31.00468 -0.395941 0.665649 -0.560758 5.20115 2.29167 24.55658 -0.074470 0.862076 -0.146499 2.79803 3.35851 24.55651 -0.708758 -0.495026 -0.146004 3.07580 0.74399 24.55658 0.782914 -0.367215 -0.146605 5.17808 2.25927 18.37240 0.348410 1.059373 -0.912053 2.83764 3.35477 18.37242 -1.091145 -0.228750 -0.912962 3.05915 0.78023 18.37239 0.744707 -0.832446 -0.912144 5.23556 2.30325 11.96064 -0.883523 0.269737 0.207421 2.77081 3.38255 11.96064 0.208467 -0.899076 0.207874 3.06863 0.70836 11.96065 0.675699 0.630234 0.207090 -0.62222 5.70404 27.74023 0.847350 -0.527851 -0.369441 -0.93708 3.00324 27.74025 0.032920 0.998583 -0.369194 1.55945 4.08098 27.74013 -0.880688 -0.469033 -0.369601 -0.63183 5.62244 21.46250 0.850037 0.793974 -0.579624 -0.86162 3.03577 21.46245 -1.112415 0.338933 -0.579775 1.49349 4.13002 21.46248 0.261396 -1.132264 -0.579873 -0.64376 5.62919 15.22298 0.978450 0.341444 -0.645075 -0.86159 3.02215 15.22295 -0.783598 0.673943 -0.645100 1.50529 4.13698 15.22300 -0.193082 -1.014627 -0.646158 -0.60406 5.56543 8.80979 -0.041885 -0.161832 1.237126 -0.82609 3.08830 8.80986 0.160547 0.045702 1.238117 1.43017 4.13452 8.80982 -0.118998 0.118327 1.237469 0.52994 1.78337 38.03193 -0.001212 -0.001530 -0.089142 ----------------------------------------------------------------------------------- total drift: 0.004208 0.000731 -0.005943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -821.1996564633 eV energy without entropy= -821.1119702705 energy(sigma->0) = -821.17042773 d Force = 0.4643403E+00[-0.765E-01, 0.101E+01] d Energy = 0.4802593E+00-0.159E-01 d Force =-0.6925337E+02[-0.717E+02,-0.668E+02] d Ewald =-0.6924044E+02-0.129E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0767: real time 0.0767 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0502: real time 0.0502 FEWALD: cpu time 0.0036: real time 0.0036 ORTHCH: cpu time 10.6541: real time 10.6551 LOOP+: cpu time 1941.8506: real time 1942.0835 --------------------------------------- Iteration 15( 1) --------------------------------------- POTLOK: cpu time 0.0657: real time 0.0657 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 111.9483: real time 111.9588 CHARGE: cpu time 3.3154: real time 3.3161 MIXING: cpu time 0.0019: real time 0.0019 -------------------------------------------- LOOP: cpu time 115.3382: real time 115.3493 eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.5087600E+01 (-0.1655116E+03) number of electron 518.9999983 magnetization augmentation part 5.4402685 magnetization free energy = -0.816112058666E+03 energy without entropy= -0.815915369682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- POTLOK: cpu time 0.0657: real time 0.0657 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 155.7468: real time 155.7681 CHARGE: cpu time 0.5990: real time 0.5990 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 156.4205: real time 156.4418 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.3230539E+02 (-0.4361175E+02) number of electron 519.0000013 magnetization augmentation part 5.5908408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4104 0.4104 free energy = -0.848417448936E+03 energy without entropy= -0.848386106827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- POTLOK: cpu time 0.0659: real time 0.0659 SETDIJ: cpu time 0.0083: real time 0.0083 EDDAV: cpu time 156.4585: real time 156.4755 CHARGE: cpu time 0.5594: real time 0.5594 MIXING: cpu time 0.0245: real time 0.0245 -------------------------------------------- LOOP: cpu time 157.1166: real time 157.1336 eigenvalue-minimisations : 3752 total energy-change (2. order) : 0.5716365E+01 (-0.3756978E+02) number of electron 518.9999998 magnetization augmentation part 6.1315599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3359 0.4749 0.1968 free energy = -0.842701083869E+03 energy without entropy= -0.842779921453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- POTLOK: cpu time 0.1577: real time 0.1577 SETDIJ: cpu time 0.0081: real time 0.0081 EDDAV: cpu time 153.9502: real time 153.9720 CHARGE: cpu time 2.4588: real time 2.4594 MIXING: cpu time 0.0097: real time 0.0097 -------------------------------------------- LOOP: cpu time 156.5845: real time 156.6069 eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1913258E+02 (-0.1025143E+02) number of electron 519.0000006 magnetization augmentation part 6.0066200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4576 0.6150 0.6150 0.1427 free energy = -0.823568504505E+03 energy without entropy= -0.823550319389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- POTLOK: cpu time 0.1760: real time 0.1761 SETDIJ: cpu time 0.0138: real time 0.0138 EDDAV: cpu time 149.6250: real time 149.6444 CHARGE: cpu time 0.6104: real time 0.6104 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 150.4285: real time 150.4480 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2939662E+01 (-0.1649997E+01) number of electron 519.0000005 magnetization augmentation part 5.7990594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5533 0.7918 0.7918 0.1457 0.4838 free energy = -0.820628842052E+03 energy without entropy= -0.820641473547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- POTLOK: cpu time 0.0802: real time 0.0802 SETDIJ: cpu time 0.0084: real time 0.0084 EDDAV: cpu time 176.9677: real time 176.9978 CHARGE: cpu time 0.8112: real time 0.8115 MIXING: cpu time 0.0029: real time 0.0029 -------------------------------------------- LOOP: cpu time 177.8704: real time 177.9008 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.4671416E+00 (-0.7897803E+00) number of electron 518.9999987 magnetization augmentation part 5.0385929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4411 0.6836 0.6836 0.5414 0.1651 0.1318 free energy = -0.820161700473E+03 energy without entropy= -0.819934618891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- POTLOK: cpu time 0.0759: real time 0.0759 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 133.3539: real time 133.3782 CHARGE: cpu time 0.7626: real time 0.7626 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 134.2019: real time 134.2263 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.5550665E+00 (-0.3035213E+01) number of electron 519.0000005 magnetization augmentation part 5.8097855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6106 1.1992 1.1992 0.4734 0.4734 0.1434 0.1751 free energy = -0.820716766964E+03 energy without entropy= -0.820749899108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 174.1549: real time 174.1757 CHARGE: cpu time 0.6387: real time 0.6390 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 174.8649: real time 174.8860 eigenvalue-minimisations : 3696 total energy-change (2. order) :-0.6137158E+00 (-0.2805398E+01) number of electron 518.9999968 magnetization augmentation part 4.4964654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5753 1.2167 1.2167 0.4645 0.4645 0.4029 0.1434 0.1185 free energy = -0.821330482732E+03 energy without entropy= -0.821307518374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- POTLOK: cpu time 0.0673: real time 0.0673 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 140.3514: real time 140.3699 CHARGE: cpu time 0.7385: real time 0.7386 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 141.1667: real time 141.1854 eigenvalue-minimisations : 3220 total energy-change (2. order) : 0.1578350E+01 (-0.3140378E+01) number of electron 519.0000003 magnetization augmentation part 5.7829668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6080 1.4348 1.4348 0.4809 0.4809 0.3863 0.3863 0.1437 0.1161 free energy = -0.819752132683E+03 energy without entropy= -0.819725333340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- POTLOK: cpu time 0.0616: real time 0.0617 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 157.6125: real time 157.6365 CHARGE: cpu time 0.6516: real time 0.6518 MIXING: cpu time 0.0043: real time 0.0043 -------------------------------------------- LOOP: cpu time 158.3367: real time 158.3610 eigenvalue-minimisations : 3388 total energy-change (2. order) :-0.1295270E+01 (-0.2036159E+01) number of electron 518.9999966 magnetization augmentation part 4.2786177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6675 1.5768 1.5768 0.7326 0.7326 0.4010 0.4010 0.3332 0.1437 0.1101 free energy = -0.821047403157E+03 energy without entropy= -0.821087839203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- POTLOK: cpu time 0.0675: real time 0.0676 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 137.7755: real time 137.7939 CHARGE: cpu time 0.6151: real time 0.6152 MIXING: cpu time 0.0146: real time 0.0146 -------------------------------------------- LOOP: cpu time 138.4801: real time 138.4985 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1375709E+01 (-0.3491955E+01) number of electron 519.0000003 magnetization augmentation part 5.8087710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6673 2.1110 1.2221 0.7789 0.7789 0.4693 0.3859 0.3859 0.2877 0.1437 0.1100 free energy = -0.819671694463E+03 energy without entropy= -0.819660559312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 12) --------------------------------------- POTLOK: cpu time 0.1818: real time 0.1818 SETDIJ: cpu time 0.0546: real time 0.0546 EDDAV: cpu time 172.2843: real time 172.3052 CHARGE: cpu time 3.8741: real time 3.8747 MIXING: cpu time 0.0180: real time 0.0180 -------------------------------------------- LOOP: cpu time 176.4127: real time 176.4343 eigenvalue-minimisations : 3556 total energy-change (2. order) : 0.2128832E+00 (-0.4410286E-01) number of electron 518.9999996 magnetization augmentation part 5.5984885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6564 2.2617 1.1057 0.8273 0.8273 0.4330 0.4330 0.3634 0.3634 0.3518 0.1437 0.1100 free energy = -0.819458811284E+03 energy without entropy= -0.819386157680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 13) --------------------------------------- POTLOK: cpu time 0.1791: real time 0.1791 SETDIJ: cpu time 0.0108: real time 0.0108 EDDAV: cpu time 156.6390: real time 156.6602 CHARGE: cpu time 1.7726: real time 1.7728 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 158.6055: real time 158.6270 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.7226771E-02 (-0.3027406E-02) number of electron 518.9999998 magnetization augmentation part 5.5298740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6794 2.4163 0.9870 0.9870 0.9509 0.5653 0.5653 0.3962 0.3962 0.3174 0.3174 0.1437 0.1100 free energy = -0.819451584513E+03 energy without entropy= -0.819343367944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 14) --------------------------------------- POTLOK: cpu time 0.0725: real time 0.0725 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 161.6191: real time 161.6393 CHARGE: cpu time 0.6036: real time 0.6037 MIXING: cpu time 0.0042: real time 0.0042 -------------------------------------------- LOOP: cpu time 162.3066: real time 162.3269 eigenvalue-minimisations : 3752 total energy-change (2. order) :-0.1834407E-01 (-0.2106065E-02) number of electron 518.9999994 magnetization augmentation part 5.4355779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 2.4108 1.1974 1.1974 0.9016 0.6407 0.6407 0.4164 0.4164 0.3474 0.3474 0.2952 0.1437 0.1100 free energy = -0.819469928587E+03 energy without entropy= -0.819327524429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 15) --------------------------------------- POTLOK: cpu time 0.0648: real time 0.0648 SETDIJ: cpu time 0.0086: real time 0.0086 EDDAV: cpu time 141.2421: real time 141.2599 CHARGE: cpu time 0.6230: real time 0.6232 MIXING: cpu time 0.0041: real time 0.0041 -------------------------------------------- LOOP: cpu time 141.9427: real time 141.9606 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2387849E-01 (-0.3687289E-02) number of electron 519.0000001 magnetization augmentation part 5.6742559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.3980 1.3168 1.3168 0.9004 0.7040 0.7040 0.4663 0.4663 0.4377 0.3809 0.3809 0.2873 0.1437 0.1100 free energy = -0.819446050095E+03 energy without entropy= -0.819396844003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 16) --------------------------------------- POTLOK: cpu time 0.0628: real time 0.0628 SETDIJ: cpu time 0.0070: real time 0.0070 EDDAV: cpu time 147.6659: real time 147.6851 CHARGE: cpu time 0.5994: real time 0.5996 MIXING: cpu time 0.0047: real time 0.0047 -------------------------------------------- LOOP: cpu time 148.3398: real time 148.3592 eigenvalue-minimisations : 3528 total energy-change (2. order) : 0.1283535E-02 (-0.5202625E-03) number of electron 519.0000000 magnetization augmentation part 5.6576803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6995 2.4009 1.3110 1.3110 0.8912 0.7451 0.7451 0.5425 0.5425 0.4025 0.4025 0.1437 0.1100 0.3286 0.3286 0.2876 free energy = -0.819444766559E+03 energy without entropy= -0.819367964336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 17) --------------------------------------- POTLOK: cpu time 0.0625: real time 0.0625 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 150.3442: real time 150.3689 CHARGE: cpu time 0.6959: real time 0.6959 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 151.1142: real time 151.1389 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.1727986E-02 (-0.2356906E-03) number of electron 519.0000000 magnetization augmentation part 5.6547817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 2.3784 1.3146 1.3146 0.9447 0.9447 0.8821 0.6569 0.6569 0.6360 0.4297 0.4297 0.3558 0.3558 0.2872 0.1437 0.1100 free energy = -0.819443038574E+03 energy without entropy= -0.819364045955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 18) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0082: real time 0.0082 EDDAV: cpu time 151.7097: real time 151.7297 CHARGE: cpu time 0.6635: real time 0.6636 MIXING: cpu time 0.0049: real time 0.0049 -------------------------------------------- LOOP: cpu time 152.4507: real time 152.4708 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.9373385E-03 (-0.1186592E-03) number of electron 518.9999998 magnetization augmentation part 5.5717143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 2.0518 2.0518 1.1529 1.1529 1.2309 1.2309 0.7057 0.7057 0.6803 0.6803 0.4215 0.4215 0.3506 0.3506 0.2866 0.1437 0.1100 free energy = -0.819442101235E+03 energy without entropy= -0.819321578046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 19) --------------------------------------- POTLOK: cpu time 0.0622: real time 0.0623 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 146.5981: real time 146.6158 CHARGE: cpu time 0.6007: real time 0.6009 MIXING: cpu time 0.0051: real time 0.0051 -------------------------------------------- LOOP: cpu time 147.2729: real time 147.2908 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2595616E-02 (-0.3960495E-03) number of electron 518.9999999 magnetization augmentation part 5.6147697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8000 2.2413 2.2413 1.1204 1.1204 1.1665 1.1665 0.7068 0.7068 0.7118 0.7118 0.4222 0.4222 0.1437 0.1100 0.3508 0.3508 0.2866 0.4191 free energy = -0.819439505619E+03 energy without entropy= -0.819340706270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 20) --------------------------------------- POTLOK: cpu time 0.0621: real time 0.0621 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 151.9472: real time 151.9663 CHARGE: cpu time 3.8107: real time 3.8109 MIXING: cpu time 0.0233: real time 0.0233 -------------------------------------------- LOOP: cpu time 155.8500: real time 155.8693 eigenvalue-minimisations : 3472 total energy-change (2. order) :-0.3909834E-03 (-0.1397905E-03) number of electron 518.9999999 magnetization augmentation part 5.6205301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7880 2.3120 1.4778 1.4387 1.4387 1.1293 1.1293 0.7113 0.7113 0.7439 0.7439 0.6876 0.4219 0.4219 0.1437 0.1100 0.3509 0.3509 0.2866 0.3632 free energy = -0.819439896603E+03 energy without entropy= -0.819343404863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 21) --------------------------------------- POTLOK: cpu time 0.1741: real time 0.1741 SETDIJ: cpu time 0.0110: real time 0.0110 EDDAV: cpu time 148.9300: real time 148.9463 CHARGE: cpu time 0.5991: real time 0.5992 MIXING: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 149.7193: real time 149.7358 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.1964514E-03 (-0.2206977E-04) number of electron 518.9999999 magnetization augmentation part 5.6015971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8009 2.1468 2.1468 1.2027 1.2027 1.2892 1.2892 0.8081 0.8081 0.6944 0.6944 0.6406 0.6406 0.4214 0.4214 0.1437 0.1100 0.3505 0.3505 0.2866 0.3706 free energy = -0.819439700151E+03 energy without entropy= -0.819333654904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 22) --------------------------------------- POTLOK: cpu time 0.0650: real time 0.0650 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 146.5839: real time 146.6038 CHARGE: cpu time 0.6053: real time 0.6053 MIXING: cpu time 0.0077: real time 0.0077 -------------------------------------------- LOOP: cpu time 147.2688: real time 147.2887 eigenvalue-minimisations : 2968 total energy-change (2. order) :-0.1280357E-03 (-0.7763322E-05) number of electron 518.9999998 magnetization augmentation part 5.5973450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 2.1720 1.9756 1.5642 1.5642 1.2872 1.2872 0.8709 0.8709 0.7104 0.7104 0.7456 0.7456 0.7467 0.4216 0.4216 0.1437 0.1100 0.3507 0.3507 0.2866 0.3616 free energy = -0.819439828187E+03 energy without entropy= -0.819332265021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 23) --------------------------------------- POTLOK: cpu time 0.2302: real time 0.2302 SETDIJ: cpu time 0.0175: real time 0.0175 EDDAV: cpu time 117.6323: real time 117.6502 CHARGE: cpu time 3.8931: real time 3.8933 MIXING: cpu time 0.0244: real time 0.0244 -------------------------------------------- LOOP: cpu time 121.7976: real time 121.8156 eigenvalue-minimisations : 2604 total energy-change (2. order) :-0.1278416E-03 (-0.7409621E-05) number of electron 518.9999998 magnetization augmentation part 5.5958280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8546 2.2642 2.0066 2.0066 1.4450 1.2573 1.2573 0.9338 0.9338 0.7174 0.7174 0.7872 0.7872 0.6205 0.6205 0.4216 0.4216 0.1437 0.1100 0.3506 0.3506 0.2866 0.3619 free energy = -0.819439956029E+03 energy without entropy= -0.819332417961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 24) --------------------------------------- POTLOK: cpu time 0.1842: real time 0.1842 SETDIJ: cpu time 0.0124: real time 0.0124 EDDAV: cpu time 145.8224: real time 145.8422 CHARGE: cpu time 3.6392: real time 3.6397 MIXING: cpu time 0.0239: real time 0.0239 -------------------------------------------- LOOP: cpu time 149.6821: real time 149.7024 eigenvalue-minimisations : 2996 total energy-change (2. order) :-0.3479823E-04 (-0.8017325E-05) number of electron 518.9999999 magnetization augmentation part 5.6106421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8649 2.2677 2.2677 2.2461 1.2584 1.2584 1.3206 1.0253 1.0253 0.8374 0.8374 0.7079 0.7079 0.6554 0.6554 0.4216 0.4216 0.1437 0.1100 0.3506 0.3506 0.2866 0.3761 0.3599 free energy = -0.819439990827E+03 energy without entropy= -0.819339611296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 25) --------------------------------------- POTLOK: cpu time 0.1895: real time 0.1898 SETDIJ: cpu time 0.0141: real time 0.0141 EDDAV: cpu time 125.8547: real time 125.8705 CHARGE: cpu time 0.8389: real time 0.8391 MIXING: cpu time 0.0243: real time 0.0243 -------------------------------------------- LOOP: cpu time 126.9216: real time 126.9378 eigenvalue-minimisations : 2772 total energy-change (2. order) :-0.2035893E-03 (-0.3945142E-05) number of electron 518.9999999 magnetization augmentation part 5.6175248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 2.5130 2.2616 2.2616 1.3329 1.3329 1.1735 1.1735 1.0350 0.8604 0.8604 0.7106 0.7106 0.7029 0.7029 0.6116 0.4216 0.4216 0.1437 0.1100 0.3506 0.3506 0.2866 0.3623 0.3668 free energy = -0.819440194416E+03 energy without entropy= -0.819343244547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 26) --------------------------------------- POTLOK: cpu time 0.1791: real time 0.1791 SETDIJ: cpu time 0.0116: real time 0.0116 EDDAV: cpu time 126.3651: real time 126.3809 CHARGE: cpu time 3.6868: real time 3.6871 MIXING: cpu time 0.0258: real time 0.0258 -------------------------------------------- LOOP: cpu time 130.2684: real time 130.2845 eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.1060245E-03 (-0.1126728E-05) number of electron 518.9999999 magnetization augmentation part 5.6110316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 2.5461 2.5461 2.4860 1.4580 1.4580 1.2469 1.2469 0.9456 0.9456 0.9647 0.7133 0.7133 0.7645 0.7645 0.6840 0.6840 0.4216 0.4216 0.1437 0.1100 0.3506 0.3506 0.2866 0.3660 0.3623 free energy = -0.819440088392E+03 energy without entropy= -0.819339866822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 27) --------------------------------------- POTLOK: cpu time 0.1738: real time 0.1738 SETDIJ: cpu time 0.0117: real time 0.0117 EDDAV: cpu time 111.4178: real time 111.4320 CHARGE: cpu time 0.6006: real time 0.6006 MIXING: cpu time 0.0070: real time 0.0070 -------------------------------------------- LOOP: cpu time 112.2109: real time 112.2251 eigenvalue-minimisations : 2212 total energy-change (2. order) :-0.5985628E-04 (-0.1923744E-05) number of electron 518.9999999 magnetization augmentation part 5.6073153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 2.6376 2.6376 2.3698 1.4673 1.4673 1.2531 1.2531 0.9906 0.9906 1.0064 0.8128 0.8128 0.7148 0.7148 0.6878 0.6878 0.1437 0.1100 0.4216 0.4216 0.5201 0.3506 0.3506 0.2866 0.3650 0.3601 free energy = -0.819440148248E+03 energy without entropy= -0.819337821102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 28) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 123.1967: real time 123.2134 CHARGE: cpu time 2.5935: real time 2.5936 MIXING: cpu time 0.0075: real time 0.0075 -------------------------------------------- LOOP: cpu time 125.8679: real time 125.8847 eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.5091796E-04 (-0.9338896E-06) number of electron 518.9999999 magnetization augmentation part 5.6046681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 2.6193 2.6193 2.2096 1.4801 1.4801 1.2071 1.2071 1.0867 1.0867 1.0021 0.8498 0.8498 0.7127 0.7127 0.7025 0.7025 0.6692 0.1437 0.1100 0.4216 0.4216 0.3506 0.3506 0.2866 0.3979 0.3632 0.3632 free energy = -0.819440199166E+03 energy without entropy= -0.819336515246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 29) --------------------------------------- POTLOK: cpu time 0.0743: real time 0.0744 SETDIJ: cpu time 0.0092: real time 0.0092 EDDAV: cpu time 86.8271: real time 86.8381 CHARGE: cpu time 1.5323: real time 1.5325 MIXING: cpu time 0.0082: real time 0.0082 -------------------------------------------- LOOP: cpu time 88.4510: real time 88.4624 eigenvalue-minimisations : 1876 total energy-change (2. order) :-0.2896021E-04 (-0.2431380E-06) number of electron 518.9999999 magnetization augmentation part 5.6031494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 2.6819 2.6819 1.4950 1.4950 1.6655 1.6655 1.4834 1.2160 1.2160 0.9263 0.9263 1.0008 0.7101 0.7101 0.7207 0.7207 0.7249 0.7249 0.1437 0.1100 0.4216 0.4216 0.3506 0.3506 0.2866 0.3709 0.3648 0.3573 free energy = -0.819440228126E+03 energy without entropy= -0.819335806384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 30) --------------------------------------- POTLOK: cpu time 0.0817: real time 0.0817 SETDIJ: cpu time 0.0147: real time 0.0147 EDDAV: cpu time 109.0675: real time 109.0809 CHARGE: cpu time 0.6061: real time 0.6062 MIXING: cpu time 0.0092: real time 0.0092 -------------------------------------------- LOOP: cpu time 109.7792: real time 109.7927 eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3187315E-04 (-0.3546534E-06) number of electron 518.9999999 magnetization augmentation part 5.6039682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 3.9307 2.6610 1.9156 1.9156 1.4412 1.4412 1.2599 1.2599 1.1532 1.1532 0.9517 0.9517 0.7116 0.7116 0.7804 0.7804 0.7553 0.7285 0.7285 0.1437 0.1100 0.4216 0.4216 0.3506 0.3506 0.2866 0.3660 0.3649 0.3534 free energy = -0.819440259999E+03 energy without entropy= -0.819336218675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 31) --------------------------------------- POTLOK: cpu time 0.0818: real time 0.0818 SETDIJ: cpu time 0.0084: real time 0.0084 EDDAV: cpu time 100.3415: real time 100.3554 CHARGE: cpu time 0.6080: real time 0.6083 MIXING: cpu time 0.0120: real time 0.0120 -------------------------------------------- LOOP: cpu time 101.0516: real time 101.0658 eigenvalue-minimisations : 1988 total energy-change (2. order) :-0.2785304E-04 (-0.3559900E-06) number of electron 518.9999999 magnetization augmentation part 5.6046942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 4.2350 2.7900 2.0965 1.4704 1.4704 1.5569 1.5569 1.4579 1.1884 1.1884 0.9353 0.9353 0.8801 0.8801 0.7116 0.7116 0.7243 0.7243 0.7303 0.7303 0.1437 0.1100 0.4216 0.4216 0.3506 0.3506 0.2866 0.3653 0.3653 0.3530 free energy = -0.819440287852E+03 energy without entropy= -0.819336535672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 32) --------------------------------------- POTLOK: cpu time 0.1517: real time 0.1517 SETDIJ: cpu time 0.0092: real time 0.0092 EDDAV: cpu time 85.4639: real time 85.4844 CHARGE: cpu time 3.7737: real time 3.7747 MIXING: cpu time 0.0327: real time 0.0327 -------------------------------------------- LOOP: cpu time 89.4312: real time 89.4527 eigenvalue-minimisations : 1876 total energy-change (2. order) :-0.1142088E-04 (-0.1353189E-06) number of electron 518.9999999 magnetization augmentation part 5.6048209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 4.3368 2.8880 2.2049 1.4827 1.4827 1.6232 1.6232 1.4033 1.2195 1.2195 0.9671 0.9671 0.9240 0.9240 0.7113 0.7113 0.7400 0.7400 0.7023 0.7023 0.1437 0.1100 0.4216 0.4216 0.5734 0.3506 0.3506 0.2866 0.3659 0.3646 0.3529 free energy = -0.819440299273E+03 energy without entropy= -0.819336588921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 33) --------------------------------------- POTLOK: cpu time 0.3239: real time 0.3239 SETDIJ: cpu time 0.0138: real time 0.0138 EDDAV: cpu time 105.1333: real time 105.1470 -------------------------------------------- LOOP: cpu time 105.4724: real time 105.4861 eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.4775306E-05 (-0.3212843E-07) number of electron 518.9999999 magnetization augmentation part 5.6048209 magnetization free energy = -0.819440304049E+03 energy without entropy= -0.819336831337E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.1484 2 -65.1494 3 -65.1475 4 -66.6493 5 -66.6489 6 -66.6490 7 -66.6724 8 -66.6723 9 -66.6722 10 -66.5339 11 -66.5337 12 -66.5339 13 -66.5055 14 -66.5065 15 -66.5055 16 -66.5679 17 -66.5680 18 -66.5678 19 -66.5966 20 -66.5965 21 -66.5966 22 -66.4112 23 -66.4112 24 -66.4111 25 -67.8539 26 -67.7974 27 -68.2128 28 -67.1459 29 -68.2370 30 -67.6501 31 -67.5491 32 -68.4288 33 -67.0102 34 -67.0096 35 -67.0039 36 -67.0110 37 -67.0108 38 -67.0104 39 -67.1219 40 -67.1217 41 -67.1214 42 -67.0499 43 -67.0498 44 -67.0492 45 -67.4010 46 -67.4003 47 -67.4008 48 -67.0815 49 -67.0811 50 -67.0813 51 -67.0514 52 -67.0506 53 -67.0511 54 -66.3773 55 -66.3773 56 -66.3769 57 -68.8042 58 -67.1807 59 -67.4109 60 -67.3442 61 -69.1532 62 -67.8965 63 -67.4236 64 -67.2957 65 -86.9732 66 -86.9729 67 -86.9730 68 -88.6870 69 -88.6871 70 -88.6868 71 -88.5400 72 -88.5398 73 -88.5398 74 -88.4140 75 -88.4141 76 -88.4141 77 -88.6852 78 -88.6833 79 -88.6854 80 -88.4171 81 -88.4172 82 -88.4171 83 -88.4378 84 -88.4374 85 -88.4376 86 -88.2633 87 -88.2636 88 -88.2630 89 -87.7526 90 -87.7520 91 -87.7514 92 -88.4313 93 -88.4313 94 -88.4309 95 -88.4765 96 -88.4769 97 -88.4765 98 -88.4280 99 -88.4280 100 -88.4278 101 -88.5749 102 -88.5754 103 -88.5756 104 -88.4292 105 -88.4291 106 -88.4292 107 -88.4949 108 -88.4946 109 -88.4951 110 -87.6764 111 -87.6770 112 -87.6768 113 -72.6175 E-fermi : 3.4518 XC(G=0): -7.5164 alpha+bet : -9.1424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -21.4479 2.00000 2 -20.2014 2.00000 3 -19.8391 2.00000 4 -19.4356 2.00000 5 -18.7642 2.00000 6 -18.4117 2.00000 7 -17.4320 2.00000 8 -16.6757 2.00000 9 -16.0746 2.00000 10 -15.9068 2.00000 11 -15.7799 2.00000 12 -15.7221 2.00000 13 -15.5397 2.00000 14 -15.4133 2.00000 15 -15.4128 2.00000 16 -15.3501 2.00000 17 -15.2588 2.00000 18 -15.1390 2.00000 19 -15.1332 2.00000 20 -15.1332 2.00000 21 -15.0141 2.00000 22 -15.0138 2.00000 23 -14.9634 2.00000 24 -14.9631 2.00000 25 -14.9190 2.00000 26 -14.8518 2.00000 27 -14.8516 2.00000 28 -14.8464 2.00000 29 -14.8155 2.00000 30 -14.8151 2.00000 31 -14.6971 2.00000 32 -14.6960 2.00000 33 -14.3473 2.00000 34 -14.0139 2.00000 35 -14.0139 2.00000 36 -13.8460 2.00000 37 -13.8153 2.00000 38 -13.8149 2.00000 39 -13.7463 2.00000 40 -13.7462 2.00000 41 -13.7265 2.00000 42 -13.7260 2.00000 43 -13.6251 2.00000 44 -13.6249 2.00000 45 -13.5470 2.00000 46 -13.5463 2.00000 47 -13.4209 2.00000 48 -13.4205 2.00000 49 -13.3732 2.00000 50 -13.3724 2.00000 51 -13.2267 2.00000 52 -13.2135 2.00000 53 -12.9065 2.00000 54 -12.8214 2.00000 55 -12.7154 2.00000 56 -12.6622 2.00000 57 -12.5412 2.00000 58 -12.3329 2.00000 59 -12.3312 2.00000 60 -12.2097 2.00000 61 -12.1133 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0.376168 0.00003 0.00003 28.63538 0.000857 0.001085 -0.601742 0.00000 -0.00001 21.96634 -0.000590 0.000355 -8.615203 -3.69167 6.39405 15.32048 -0.000831 -0.002165 3.771214 7.38304 -0.00028 8.20566 0.002698 0.003057 -11.305051 -0.00014 0.00002 32.27817 0.001690 0.003350 8.639315 0.00004 0.00004 25.11911 -0.000328 -0.000571 1.571607 -0.00006 0.00002 18.74967 0.001252 -0.000381 -12.181126 -0.00018 -0.00031 11.97566 0.001000 0.001888 0.645904 1.64284 5.83475 32.60640 -0.979144 -1.354997 0.672212 -2.18277 4.89926 32.60650 1.666537 -0.166372 0.670630 0.54002 2.05475 32.61002 -0.692793 1.520108 0.678725 2.15419 6.12640 26.06326 -0.167175 -1.036295 -0.207850 -2.69102 5.19649 26.06316 0.981616 0.373783 -0.206413 0.53692 1.46540 26.06304 -0.814395 0.662613 -0.204057 2.13885 6.09192 19.61719 -0.841224 -1.409641 0.282725 -2.65358 5.20040 19.61719 1.642703 -0.022518 0.282605 0.51482 1.49591 19.61717 -0.801502 1.431387 0.283575 2.14086 6.04159 13.13039 1.053247 -0.918283 -0.060800 -2.61094 5.22730 13.13041 0.268868 1.370648 -0.060408 0.47021 1.51929 13.13048 -1.321787 -0.451932 -0.060355 4.23685 4.71094 29.15985 -1.033713 -0.894154 0.183166 1.18541 1.31391 29.15961 1.292042 -0.448872 0.184090 5.65302 0.36954 29.15990 -0.257230 1.340299 0.181650 4.22997 4.92556 22.81733 -0.989254 -0.942116 0.726024 1.00258 1.20058 22.81737 1.310116 -0.386177 0.725122 5.84228 0.26805 22.81738 -0.319782 1.327868 0.725747 4.18042 4.87255 16.39572 -1.122076 0.022963 0.118290 1.07325 1.18414 16.39575 0.542335 -0.983471 0.119560 5.82120 0.33742 16.39589 0.579237 0.961725 0.117051 4.20615 4.71976 9.94467 -1.241199 -0.297725 1.303502 1.19275 1.28282 9.94470 0.879967 -0.926317 1.307086 5.67604 0.39159 9.94463 0.362814 1.224397 1.303951 5.41487 2.43322 30.97455 -0.503774 -0.965346 -2.073145 2.56857 3.47226 30.97438 1.087781 0.044736 -2.076884 3.09156 0.48892 30.97424 -0.589789 0.919162 -2.071959 5.16272 2.37799 24.53761 0.871410 -0.744970 0.086991 2.74250 3.28210 24.53757 0.207895 1.124595 0.086352 3.16975 0.73410 24.53762 -1.081560 -0.382907 0.086322 5.15500 2.35275 18.33513 0.828226 -0.714905 -0.832068 2.76823 3.28801 18.33512 0.204602 1.073146 -0.832141 3.15172 0.75347 18.33512 -1.032358 -0.360907 -0.832124 5.15792 2.35530 11.96347 0.930001 -0.436145 -0.681957 2.76458 3.28936 11.96350 -0.088650 1.019794 -0.683677 3.15258 0.74958 11.96347 -0.843712 -0.587145 -0.683174 -0.53169 5.66633 27.70856 -1.086098 0.442683 -0.208794 -0.94972 3.10053 27.70861 0.160161 -1.162828 -0.209432 1.48159 4.02148 27.70845 0.924208 0.714664 -0.208850 -0.53601 5.64921 21.43497 -0.930073 0.439543 -0.201889 -0.93271 3.10538 21.43489 0.084013 -1.024572 -0.201729 1.46872 4.03365 21.43492 0.843959 0.584943 -0.201893 -0.53810 5.63339 15.19139 -1.105760 0.521474 -1.081765 -0.91803 3.11148 15.19137 0.101743 -1.219613 -1.082326 1.45612 4.04353 15.19137 1.002708 0.694019 -1.082478 -0.60684 5.54473 8.89277 0.651029 -0.681837 0.675202 -0.80681 3.09628 8.89290 0.265602 0.905965 0.675492 1.41363 4.14730 8.89283 -0.917649 -0.222332 0.675018 0.52986 1.78324 38.02592 -0.000748 -0.001065 -0.100652 ----------------------------------------------------------------------------------- total drift: 0.003732 0.002025 -0.049138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -819.4403040486 eV energy without entropy= -819.3368313369 energy(sigma->0) = -819.40581314 d Force = 0.6848131E+00[-0.124E+02, 0.138E+02] d Energy =-0.1759352E+01 0.244E+01 d Force =-0.5454041E+03[-0.634E+03,-0.457E+03] d Ewald =-0.5495180E+03 0.411E+01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0840: real time 0.0840 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 1.759352 1 .order -0.684813 -13.809074 12.439448 (g-gl).g = 0.245E+02 g.g = 0.314E+02 gl.gl = 0.297E+02 g(Force) = 0.314E+02 g(Stress)= 0.000E+00 ortho =-0.115E+01 gamma = 0.82526 trial = 0.45316 opt step = 0.17802 (harmonic = 0.23840) maximal distance =0.07833640 next E = -823.763811 (d E = -2.56415) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0528: real time 0.0528 FEWALD: cpu time 0.0039: real time 0.0039 ORTHCH: cpu time 19.7055: real time 19.7071 LOOP+: cpu time 4807.6974: real time 4808.3444 --------------------------------------- Iteration 16( 1) --------------------------------------- POTLOK: cpu time 0.0775: real time 0.0775 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 143.0624: real time 143.0799 CHARGE: cpu time 0.6048: real time 0.6049 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 143.7538: real time 143.7714 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.3061079E+01 (-0.6113353E+02) number of electron 518.9999966 magnetization augmentation part 5.7055309 magnetization free energy = -0.822501378366E+03 energy without entropy= -0.822514344359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- POTLOK: cpu time 0.0703: real time 0.0703 SETDIJ: cpu time 0.0086: real time 0.0086 EDDAV: cpu time 136.7284: real time 136.7445 CHARGE: cpu time 0.6849: real time 0.6850 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 137.4942: real time 137.5105 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.1691311E+02 (-0.1866534E+02) number of electron 518.9999928 magnetization augmentation part 4.3699001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1095 0.1095 free energy = -0.839414483515E+03 energy without entropy= -0.839368459076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- POTLOK: cpu time 0.0671: real time 0.0671 SETDIJ: cpu time 0.0071: real time 0.0071 EDDAV: cpu time 146.3757: real time 146.3950 CHARGE: cpu time 3.7811: real time 3.7815 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 150.2408: real time 150.2605 eigenvalue-minimisations : 3164 total energy-change (2. order) : 0.1510559E+02 (-0.2460909E+01) number of electron 518.9999966 magnetization augmentation part 5.8983758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4752 0.8607 0.0898 free energy = -0.824308893794E+03 energy without entropy= -0.824310491949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- POTLOK: cpu time 0.1829: real time 0.1829 SETDIJ: cpu time 0.0136: real time 0.0136 EDDAV: cpu time 160.6651: real time 160.6895 CHARGE: cpu time 0.5707: real time 0.5707 MIXING: cpu time 0.0020: real time 0.0020 -------------------------------------------- LOOP: cpu time 161.4343: real time 161.4588 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3629447E+00 (-0.1037513E+00) number of electron 518.9999966 magnetization augmentation part 5.8470035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7812 0.0912 1.1262 1.1262 free energy = -0.823945949085E+03 energy without entropy= -0.823934225685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- POTLOK: cpu time 0.0788: real time 0.0788 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 150.5234: real time 150.5409 CHARGE: cpu time 0.6601: real time 0.6603 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 151.2713: real time 151.2891 eigenvalue-minimisations : 3472 total energy-change (2. order) :-0.1480176E+00 (-0.4047196E+00) number of electron 518.9999945 magnetization augmentation part 5.0732049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6257 1.1388 1.1388 0.0919 0.1335 free energy = -0.824093966724E+03 energy without entropy= -0.823880015043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- POTLOK: cpu time 0.0778: real time 0.0778 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 174.6145: real time 174.6430 CHARGE: cpu time 3.7639: real time 3.7653 MIXING: cpu time 0.0115: real time 0.0115 -------------------------------------------- LOOP: cpu time 178.4745: real time 178.5043 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.3135082E+00 (-0.6546520E+00) number of electron 518.9999952 magnetization augmentation part 5.2312524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6430 1.2823 1.2823 0.4532 0.0915 0.1059 free energy = -0.823780458500E+03 energy without entropy= -0.823584089497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- POTLOK: cpu time 0.1863: real time 0.1863 SETDIJ: cpu time 0.0112: real time 0.0112 EDDAV: cpu time 166.7868: real time 166.8113 CHARGE: cpu time 0.5913: real time 0.5914 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 167.5783: real time 167.6029 eigenvalue-minimisations : 3612 total energy-change (2. order) :-0.3710936E-01 (-0.5417312E+00) number of electron 518.9999967 magnetization augmentation part 5.8665929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 1.9142 1.0373 0.6818 0.3407 0.0912 0.0991 free energy = -0.823817567857E+03 energy without entropy= -0.823889394866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- POTLOK: cpu time 0.0643: real time 0.0643 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 133.2862: real time 133.3152 CHARGE: cpu time 3.7690: real time 3.7696 MIXING: cpu time 0.0123: real time 0.0123 -------------------------------------------- LOOP: cpu time 137.1386: real time 137.1682 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2167088E+00 (-0.4221118E-01) number of electron 518.9999963 magnetization augmentation part 5.6291922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 2.1618 0.9278 0.9278 0.3942 0.3942 0.0911 0.0978 free energy = -0.823600859050E+03 energy without entropy= -0.823485133744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 9) --------------------------------------- POTLOK: cpu time 0.1813: real time 0.1815 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 157.8524: real time 157.8827 CHARGE: cpu time 1.2103: real time 1.2104 MIXING: cpu time 0.0136: real time 0.0136 -------------------------------------------- LOOP: cpu time 159.2689: real time 159.2995 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.2074653E-02 (-0.1119592E-01) number of electron 518.9999963 magnetization augmentation part 5.7016591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7428 2.2271 1.0257 1.0257 0.7252 0.3750 0.3750 0.0911 0.0979 free energy = -0.823598784398E+03 energy without entropy= -0.823524463759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 10) --------------------------------------- POTLOK: cpu time 0.1817: real time 0.1817 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 166.9618: real time 167.0042 CHARGE: cpu time 0.6652: real time 0.6653 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 167.8234: real time 167.8658 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.1114119E-01 (-0.2107061E-02) number of electron 518.9999959 magnetization augmentation part 5.4941745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7528 2.2671 1.2106 1.2106 0.8381 0.3897 0.3897 0.2801 0.0911 0.0979 free energy = -0.823609925592E+03 energy without entropy= -0.823467044441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 11) --------------------------------------- POTLOK: cpu time 0.0674: real time 0.0674 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 165.9118: real time 165.9451 CHARGE: cpu time 0.6006: real time 0.6006 MIXING: cpu time 0.0033: real time 0.0033 -------------------------------------------- LOOP: cpu time 166.5895: real time 166.6229 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.1638404E-01 (-0.1186862E-02) number of electron 518.9999961 magnetization augmentation part 5.6291071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7856 2.4110 1.3029 1.3029 0.7960 0.7960 0.3973 0.3973 0.0911 0.0979 0.2638 free energy = -0.823593541557E+03 energy without entropy= -0.823485929924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 12) --------------------------------------- POTLOK: cpu time 0.0791: real time 0.0791 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 145.4800: real time 145.4996 CHARGE: cpu time 1.9736: real time 1.9737 MIXING: cpu time 0.0166: real time 0.0166 -------------------------------------------- LOOP: cpu time 147.5559: real time 147.5756 eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2203539E-02 (-0.2079122E-03) number of electron 518.9999963 magnetization augmentation part 5.6788317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8113 2.4304 1.4836 1.4836 0.7651 0.7427 0.7427 0.4098 0.4098 0.0911 0.0979 0.2676 free energy = -0.823595745096E+03 energy without entropy= -0.823509004821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 13) --------------------------------------- POTLOK: cpu time 0.1751: real time 0.1753 SETDIJ: cpu time 0.0109: real time 0.0109 EDDAV: cpu time 153.5710: real time 153.5896 CHARGE: cpu time 0.7076: real time 0.7077 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 154.4686: real time 154.4873 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.4107510E-03 (-0.1156718E-03) number of electron 518.9999961 magnetization augmentation part 5.6095320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 2.5380 1.5100 1.5100 0.9373 0.9373 0.7527 0.0911 0.0979 0.4267 0.4267 0.4506 0.2689 free energy = -0.823595334345E+03 energy without entropy= -0.823480785601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 14) --------------------------------------- POTLOK: cpu time 0.0636: real time 0.0636 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 154.6949: real time 154.7132 CHARGE: cpu time 0.7461: real time 0.7461 MIXING: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 155.5151: real time 155.5334 eigenvalue-minimisations : 3108 total energy-change (2. order) : 0.3598337E-03 (-0.5305390E-04) number of electron 518.9999962 magnetization augmentation part 5.6597858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8237 2.5674 1.5214 1.4562 1.0165 1.0165 0.7372 0.7372 0.0911 0.0979 0.4091 0.4091 0.3781 0.2701 free energy = -0.823594974511E+03 energy without entropy= -0.823498570873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 15) --------------------------------------- POTLOK: cpu time 0.0683: real time 0.0683 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 130.2319: real time 130.2487 CHARGE: cpu time 0.6197: real time 0.6198 MIXING: cpu time 0.0186: real time 0.0187 -------------------------------------------- LOOP: cpu time 130.9451: real time 130.9620 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.1224338E-03 (-0.8186688E-05) number of electron 518.9999962 magnetization augmentation part 5.6452475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8243 2.5787 1.6712 1.2730 1.2730 1.0226 0.8024 0.8024 0.0911 0.0979 0.4134 0.4134 0.4654 0.2697 0.3662 free energy = -0.823594852077E+03 energy without entropy= -0.823492313726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 16) --------------------------------------- POTLOK: cpu time 0.1735: real time 0.1735 SETDIJ: cpu time 0.0112: real time 0.0112 EDDAV: cpu time 125.8057: real time 125.8273 CHARGE: cpu time 3.6188: real time 3.6192 MIXING: cpu time 0.0188: real time 0.0188 -------------------------------------------- LOOP: cpu time 129.6281: real time 129.6500 eigenvalue-minimisations : 2408 total energy-change (2. order) :-0.7223796E-04 (-0.2477405E-05) number of electron 518.9999962 magnetization augmentation part 5.6419893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8752 2.6177 1.7527 1.7527 1.5020 0.9427 0.9427 0.8739 0.6549 0.0911 0.0979 0.4172 0.4172 0.4531 0.2699 0.3420 free energy = -0.823594924315E+03 energy without entropy= -0.823491134740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 17) --------------------------------------- POTLOK: cpu time 0.1761: real time 0.1761 SETDIJ: cpu time 0.0158: real time 0.0158 EDDAV: cpu time 105.7897: real time 105.8038 CHARGE: cpu time 0.5999: real time 0.6001 MIXING: cpu time 0.0050: real time 0.0050 -------------------------------------------- LOOP: cpu time 106.5865: real time 106.6008 eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2026800E-03 (-0.1924074E-05) number of electron 518.9999962 magnetization augmentation part 5.6504282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 2.3189 2.1658 2.1658 1.3098 1.0553 1.0553 0.7658 0.7658 0.7222 0.0911 0.0979 0.4132 0.4132 0.2698 0.4034 0.3432 free energy = -0.823595126995E+03 energy without entropy= -0.823494758131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 18) --------------------------------------- POTLOK: cpu time 0.0671: real time 0.0671 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 128.7276: real time 128.7455 CHARGE: cpu time 0.6022: real time 0.6022 MIXING: cpu time 0.0048: real time 0.0049 -------------------------------------------- LOOP: cpu time 129.4090: real time 129.4268 eigenvalue-minimisations : 2576 total energy-change (2. order) :-0.2942444E-04 (-0.2621352E-05) number of electron 518.9999962 magnetization augmentation part 5.6370829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 2.5995 2.5995 1.5291 1.5291 1.0888 1.0888 0.9237 0.7387 0.7387 0.6428 0.0911 0.0979 0.4125 0.4125 0.2698 0.3958 0.3430 free energy = -0.823595156419E+03 energy without entropy= -0.823489550008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 19) --------------------------------------- POTLOK: cpu time 0.0695: real time 0.0695 SETDIJ: cpu time 0.0088: real time 0.0088 EDDAV: cpu time 97.0095: real time 97.0216 CHARGE: cpu time 0.6072: real time 0.6072 MIXING: cpu time 0.0066: real time 0.0066 -------------------------------------------- LOOP: cpu time 97.7016: real time 97.7138 eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.7617290E-04 (-0.7257250E-06) number of electron 518.9999962 magnetization augmentation part 5.6395335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 2.6437 2.6437 1.4230 1.4230 1.1640 1.1640 0.8649 0.8649 0.7934 0.7934 0.0911 0.0979 0.6173 0.4127 0.4127 0.2698 0.3972 0.3439 free energy = -0.823595232592E+03 energy without entropy= -0.823490600088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 20) --------------------------------------- POTLOK: cpu time 0.0806: real time 0.0806 SETDIJ: cpu time 0.0101: real time 0.0101 EDDAV: cpu time 122.5143: real time 122.5334 CHARGE: cpu time 0.5974: real time 0.5975 MIXING: cpu time 0.0054: real time 0.0054 -------------------------------------------- LOOP: cpu time 123.2078: real time 123.2269 eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5922695E-04 (-0.4070952E-06) number of electron 518.9999962 magnetization augmentation part 5.6396417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 3.0883 2.5545 1.7851 1.7851 1.7059 1.0642 1.0642 0.9638 0.7567 0.7567 0.6579 0.0911 0.0979 0.4129 0.4129 0.2698 0.3447 0.4209 0.3861 free energy = -0.823595291819E+03 energy without entropy= -0.823490759045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 21) --------------------------------------- POTLOK: cpu time 0.0645: real time 0.0645 SETDIJ: cpu time 0.0083: real time 0.0083 EDDAV: cpu time 113.2982: real time 113.3146 CHARGE: cpu time 0.6459: real time 0.6459 MIXING: cpu time 0.0260: real time 0.0260 -------------------------------------------- LOOP: cpu time 114.0429: real time 114.0593 eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.8162603E-04 (-0.6471792E-06) number of electron 518.9999962 magnetization augmentation part 5.6382425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 3.5898 2.5690 2.1024 1.6622 1.6622 1.1136 1.1136 0.9145 0.9145 0.7829 0.7829 0.0911 0.0979 0.5966 0.4126 0.4126 0.2698 0.3912 0.3437 0.3728 free energy = -0.823595373445E+03 energy without entropy= -0.823490366652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 22) --------------------------------------- POTLOK: cpu time 0.0888: real time 0.0888 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 106.2566: real time 106.2710 CHARGE: cpu time 0.6064: real time 0.6065 MIXING: cpu time 0.0059: real time 0.0059 -------------------------------------------- LOOP: cpu time 106.9649: real time 106.9793 eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3213555E-04 (-0.2394196E-06) number of electron 518.9999962 magnetization augmentation part 5.6397995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 4.0171 2.6349 2.0082 1.6422 1.6422 1.1528 1.1528 0.9969 0.9969 0.7891 0.7891 0.6726 0.6726 0.0911 0.0979 0.4126 0.4126 0.2698 0.3974 0.3441 0.3689 free energy = -0.823595405581E+03 energy without entropy= -0.823490998168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 23) --------------------------------------- POTLOK: cpu time 0.0769: real time 0.0769 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 118.7762: real time 118.7943 CHARGE: cpu time 0.7645: real time 0.7646 MIXING: cpu time 0.0056: real time 0.0056 -------------------------------------------- LOOP: cpu time 119.6299: real time 119.6481 eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2017811E-04 (-0.1218644E-06) number of electron 518.9999962 magnetization augmentation part 5.6409015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0565 4.5458 2.6733 1.8433 1.8433 1.5142 1.5142 1.0911 1.0911 1.0508 1.0508 0.7616 0.7616 0.0911 0.0979 0.6480 0.4126 0.4126 0.2698 0.4634 0.3969 0.3439 0.3657 free energy = -0.823595425759E+03 energy without entropy= -0.823491416401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 24) --------------------------------------- POTLOK: cpu time 0.0661: real time 0.0661 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 96.3009: real time 96.3187 CHARGE: cpu time 0.7144: real time 0.7145 MIXING: cpu time 0.0064: real time 0.0064 -------------------------------------------- LOOP: cpu time 97.0944: real time 97.1125 eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1469105E-04 (-0.7716398E-07) number of electron 518.9999962 magnetization augmentation part 5.6412981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 4.8690 2.6639 1.9186 1.9186 1.6657 1.6657 1.0769 1.0769 1.0815 1.0815 0.0911 0.0979 0.7592 0.7592 0.6639 0.6639 0.4127 0.4127 0.2698 0.4327 0.3958 0.3441 0.3660 free energy = -0.823595440450E+03 energy without entropy= -0.823491562106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 25) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 84.8718: real time 84.8829 -------------------------------------------- LOOP: cpu time 84.9450: real time 84.9561 eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.8876443E-05 (-0.3590931E-07) number of electron 518.9999962 magnetization augmentation part 5.6412981 magnetization free energy = -0.823595449326E+03 energy without entropy= -0.823491479002E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -65.2524 2 -65.2538 3 -65.2520 4 -66.6658 5 -66.6651 6 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-------------------------------------------------------------------------------------- Alpha Z 500.63181 500.63181 500.63181 Ewald 189585.70902189594.12185************ 0.58217 3.42333 3.21889 Hartree195895.48590195902.83573************ 0.62222 3.24145 2.59488 E(xc) -2067.06322 -2067.06409 -2061.18943 -0.00047 -0.00048 0.00061 Local ************************382763.35686 -1.29851 -6.68175 -5.78702 n-local 783.48208 783.49680 838.34007 0.00770 0.00416 0.01109 augment -163.36651 -163.36657 -174.42700 -0.01377 0.00036 0.00154 Kinetic 8124.31293 8124.06230 7677.13902 -0.23527 0.01026 -0.06427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.2467583 -24.6416745 -165.0278777 -0.3359361 -0.0026729 -0.0242723 in kB -20.7238179 -21.0613546 -141.0501000 -0.2871262 -0.0022846 -0.0207456 external PRESSURE = -60.9450908 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.895E+00 0.119E+02 0.121E+04 -.465E+00 -.135E+02 -.121E+04 0.941E+00 0.157E+01 0.604E+00 0.916E-05 0.245E-03 0.226E-02 -.555E+00 -.653E+00 -.766E+03 0.580E+00 0.659E+00 0.767E+03 -.251E-01 -.716E-02 -.100E+01 0.207E-04 -.565E-05 0.201E-02 ----------------------------------------------------------------------------------------------- -.294E-01 -.308E-03 -.501E+02 0.233E-12 0.101E-12 0.227E-11 0.339E-01 0.274E-02 0.504E+02 0.232E-03 -.465E-03 -.253E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -1.10555 2.57983 32.42914 0.168159 0.520184 -1.236559 2.01025 4.14677 32.42903 -0.528643 -0.117029 -1.244219 -0.90503 6.06200 32.42866 0.364437 -0.407048 -1.240072 -1.05978 2.34983 26.02680 -0.126442 -0.242668 0.081944 2.18648 4.30142 26.02658 0.273241 0.011501 0.081885 -1.12667 6.13698 26.02670 -0.146729 0.230351 0.081233 -1.07195 2.31988 19.76993 -0.219998 0.383995 -0.172235 2.21859 4.30576 19.77000 -0.222956 -0.382345 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-0.305435 -0.94204 3.04146 27.72782 0.058872 0.249519 -0.305588 1.52887 4.05761 27.72768 -0.246238 -0.074374 -0.305621 -0.59419 5.63296 21.45169 0.317226 0.694151 -0.430478 -0.88955 3.06311 21.45162 -0.759813 -0.072402 -0.430499 1.48376 4.09216 21.45165 0.441070 -0.621122 -0.430614 -0.60226 5.63084 15.21057 0.253540 0.452235 -0.853118 -0.88376 3.05725 15.21055 -0.517359 -0.009048 -0.853301 1.48597 4.10027 15.21057 0.264568 -0.443812 -0.853938 -0.60515 5.55730 8.84239 0.246624 -0.340142 1.031868 -0.81852 3.09143 8.84248 0.171072 0.384770 1.032769 1.42367 4.13954 8.84243 -0.418507 -0.042763 1.032218 0.52991 1.78332 38.02957 -0.000958 -0.001381 -0.092598 ----------------------------------------------------------------------------------- total drift: 0.004745 0.001968 0.024247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -823.5954493265 eV energy without entropy= -823.4914790017 energy(sigma->0) = -823.56079255 d Force = 0.3848914E+01[ 0.145E+00, 0.755E+01] d Energy = 0.4155145E+01-0.306E+00 d Force = 0.3540841E+03[ 0.323E+03, 0.385E+03] d Ewald = 0.3547772E+03-0.693E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0873: real time 0.0873 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0532: real time 0.0532 FEWALD: cpu time 0.0039: real time 0.0039 ORTHCH: cpu time 14.7459: real time 14.7471 LOOP+: cpu time 3614.0039: real time 3614.5486 --------------------------------------- Iteration 17( 1) --------------------------------------- POTLOK: cpu time 0.1824: real time 0.1824 SETDIJ: cpu time 0.0120: real time 0.0120 EDDAV: cpu time 127.5404: real time 127.5580 CHARGE: cpu time 0.6094: real time 0.6094 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 128.3470: real time 128.3646 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2528856E+01 (-0.5027438E+02) number of electron 519.0000015 magnetization augmentation part 5.8561083 magnetization free energy = -0.826124296906E+03 energy without entropy= -0.826127582315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- POTLOK: cpu time 0.2054: real time 0.2054 SETDIJ: cpu time 0.0157: real time 0.0157 EDDAV: cpu time 157.4984: real time 157.5289 CHARGE: cpu time 0.6871: real time 0.6873 MIXING: cpu time 0.0051: real time 0.0051 -------------------------------------------- LOOP: cpu time 158.4116: real time 158.4424 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.1773321E+02 (-0.1991433E+02) number of electron 518.9999983 magnetization augmentation part 4.4352189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0766 0.0766 free energy = -0.843857503258E+03 energy without entropy= -0.843852059152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- POTLOK: cpu time 0.0740: real time 0.0740 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 129.1952: real time 129.2110 CHARGE: cpu time 0.6720: real time 0.6722 MIXING: cpu time 0.0217: real time 0.0217 -------------------------------------------- LOOP: cpu time 129.9695: real time 129.9855 eigenvalue-minimisations : 2968 total energy-change (2. order) : 0.1606975E+02 (-0.2666308E+01) number of electron 519.0000020 magnetization augmentation part 5.9400341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4430 0.8165 0.0695 free energy = -0.827787749702E+03 energy without entropy= -0.827796635434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- POTLOK: cpu time 0.2008: real time 0.2008 SETDIJ: cpu time 0.0086: real time 0.0086 EDDAV: cpu time 178.3305: real time 178.3542 CHARGE: cpu time 3.6331: real time 3.6334 MIXING: cpu time 0.0092: real time 0.0092 -------------------------------------------- LOOP: cpu time 182.1822: real time 182.2062 eigenvalue-minimisations : 4060 total energy-change (2. order) :-0.2515611E+01 (-0.4371664E+01) number of electron 518.9999999 magnetization augmentation part 5.2620525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3842 0.9335 0.0677 0.1513 free energy = -0.830303360515E+03 energy without entropy= -0.830105165529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- POTLOK: cpu time 0.1754: real time 0.1754 SETDIJ: cpu time 0.0113: real time 0.0113 EDDAV: cpu time 156.5837: real time 156.6031 CHARGE: cpu time 0.7137: real time 0.7137 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 157.4863: real time 157.5057 eigenvalue-minimisations : 3500 total energy-change (2. order) : 0.2874353E+01 (-0.5400381E+01) number of electron 519.0000019 magnetization augmentation part 5.8991321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6040 1.1148 1.1148 0.0666 0.1196 free energy = -0.827429007400E+03 energy without entropy= -0.827428249842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- POTLOK: cpu time 0.0734: real time 0.0734 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 166.7424: real time 166.7621 CHARGE: cpu time 3.7107: real time 3.7108 MIXING: cpu time 0.0110: real time 0.0110 -------------------------------------------- LOOP: cpu time 170.5439: real time 170.5638 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2341092E+00 (-0.2766621E+00) number of electron 519.0000020 magnetization augmentation part 5.8908314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 1.2399 1.2399 0.5060 0.0667 0.1191 free energy = -0.827194898204E+03 energy without entropy= -0.827230142847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- POTLOK: cpu time 0.1736: real time 0.1737 SETDIJ: cpu time 0.0136: real time 0.0136 EDDAV: cpu time 152.3134: real time 152.3354 CHARGE: cpu time 0.6053: real time 0.6054 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 153.1084: real time 153.1307 eigenvalue-minimisations : 3388 total energy-change (2. order) : 0.2114262E+00 (-0.5113817E-01) number of electron 519.0000019 magnetization augmentation part 5.9040283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7123 1.4289 1.4289 0.7992 0.0667 0.1187 0.4315 free energy = -0.826983472014E+03 energy without entropy= -0.827017823239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- POTLOK: cpu time 0.0779: real time 0.0779 SETDIJ: cpu time 0.0089: real time 0.0089 EDDAV: cpu time 145.3123: real time 145.3283 CHARGE: cpu time 0.5980: real time 0.5981 MIXING: cpu time 0.0026: real time 0.0026 -------------------------------------------- LOOP: cpu time 145.9996: real time 146.0158 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2228581E+00 (-0.3530387E+00) number of electron 519.0000001 magnetization augmentation part 5.0020233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6207 1.4440 1.4440 0.7537 0.4546 0.1188 0.0667 0.0634 free energy = -0.827206330074E+03 energy without entropy= -0.826975027657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- POTLOK: cpu time 0.0618: real time 0.0618 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 150.2658: real time 150.2848 CHARGE: cpu time 0.5989: real time 0.5989 MIXING: cpu time 0.0032: real time 0.0032 -------------------------------------------- LOOP: cpu time 150.9362: real time 150.9552 eigenvalue-minimisations : 3304 total energy-change (2. order) : 0.1809776E+00 (-0.6763532E-02) number of electron 519.0000006 magnetization augmentation part 5.2504909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 1.5647 1.5647 0.7838 0.5352 0.0667 0.1186 0.2586 0.2586 free energy = -0.827025352491E+03 energy without entropy= -0.826827400288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 142.4369: real time 142.4585 CHARGE: cpu time 0.6052: real time 0.6053 MIXING: cpu time 0.0034: real time 0.0034 -------------------------------------------- LOOP: cpu time 143.1167: real time 143.1383 eigenvalue-minimisations : 3528 total energy-change (2. order) :-0.1296042E-01 (-0.4835790E-02) number of electron 519.0000005 magnetization augmentation part 5.1870449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6879 1.6223 1.6223 0.7871 0.7871 0.6440 0.3609 0.0667 0.1186 0.1824 free energy = -0.827038312909E+03 energy without entropy= -0.826816328619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- POTLOK: cpu time 0.0828: real time 0.0828 SETDIJ: cpu time 0.0157: real time 0.0157 EDDAV: cpu time 166.2385: real time 166.2593 CHARGE: cpu time 3.6421: real time 3.6424 MIXING: cpu time 0.0138: real time 0.0138 -------------------------------------------- LOOP: cpu time 169.9928: real time 170.0140 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1555192E+00 (-0.6305872E-01) number of electron 519.0000012 magnetization augmentation part 5.6570100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7254 2.0018 1.3006 1.1764 1.1764 0.4190 0.4070 0.4070 0.0667 0.1186 0.1804 free energy = -0.826882793684E+03 energy without entropy= -0.826791696136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 12) --------------------------------------- POTLOK: cpu time 0.1737: real time 0.1737 SETDIJ: cpu time 0.0107: real time 0.0107 EDDAV: cpu time 145.4846: real time 145.5045 CHARGE: cpu time 0.6073: real time 0.6074 MIXING: cpu time 0.0039: real time 0.0039 -------------------------------------------- LOOP: cpu time 146.2803: real time 146.3002 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4298136E-01 (-0.5898609E-02) number of electron 519.0000018 magnetization augmentation part 5.8732576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7354 2.1942 1.3406 0.9493 0.9493 0.8031 0.8031 0.0667 0.1186 0.3679 0.3138 0.1832 free energy = -0.826925775040E+03 energy without entropy= -0.826941900037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 13) --------------------------------------- POTLOK: cpu time 0.0737: real time 0.0737 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 136.3101: real time 136.3292 CHARGE: cpu time 0.6048: real time 0.6049 MIXING: cpu time 0.0038: real time 0.0038 -------------------------------------------- LOOP: cpu time 136.9989: real time 137.0182 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.2287369E-01 (-0.8692321E-03) number of electron 519.0000016 magnetization augmentation part 5.7677654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7677 2.3406 1.0420 1.0420 1.2189 0.9914 0.9914 0.5245 0.0667 0.1186 0.3469 0.3469 0.1828 free energy = -0.826902901355E+03 energy without entropy= -0.826854482109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 14) --------------------------------------- POTLOK: cpu time 0.0769: real time 0.0769 SETDIJ: cpu time 0.0087: real time 0.0087 EDDAV: cpu time 154.5318: real time 154.5518 CHARGE: cpu time 0.6919: real time 0.6920 MIXING: cpu time 0.0037: real time 0.0037 -------------------------------------------- LOOP: cpu time 155.3129: real time 155.3330 eigenvalue-minimisations : 3276 total energy-change (2. order) : 0.3372641E-02 (-0.7958221E-03) number of electron 519.0000015 magnetization augmentation part 5.6933228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 2.5176 1.3136 1.3136 0.9768 0.9768 0.9568 0.6073 0.6073 0.0667 0.1186 0.3405 0.3405 0.1828 free energy = -0.826899528714E+03 energy without entropy= -0.826821648588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 15) --------------------------------------- POTLOK: cpu time 0.0654: real time 0.0654 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 151.3978: real time 151.4274 CHARGE: cpu time 0.7526: real time 0.7526 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 152.2265: real time 152.2562 eigenvalue-minimisations : 3108 total energy-change (2. order) :-0.2729227E-03 (-0.1858373E-03) number of electron 519.0000015 magnetization augmentation part 5.7111349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 2.5298 1.3378 1.3378 0.9636 0.9636 0.8211 0.8211 0.8122 0.0667 0.1186 0.4238 0.3407 0.3407 0.1828 free energy = -0.826899801636E+03 energy without entropy= -0.826829482723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 16) --------------------------------------- POTLOK: cpu time 0.0755: real time 0.0755 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 133.9678: real time 133.9918 CHARGE: cpu time 0.7521: real time 0.7523 MIXING: cpu time 0.0187: real time 0.0187 -------------------------------------------- LOOP: cpu time 134.8207: real time 134.8448 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8317373E-04 (-0.2498201E-04) number of electron 519.0000015 magnetization augmentation part 5.7205915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7945 2.3850 1.3928 1.2720 1.2720 0.9422 0.9422 0.8650 0.8650 0.0667 0.1186 0.5337 0.1828 0.3371 0.3371 0.4049 free energy = -0.826899884810E+03 energy without entropy= -0.826833463149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 17) --------------------------------------- POTLOK: cpu time 0.1715: real time 0.1715 SETDIJ: cpu time 0.0114: real time 0.0114 EDDAV: cpu time 162.0628: real time 162.0847 CHARGE: cpu time 0.7225: real time 0.7225 MIXING: cpu time 0.0048: real time 0.0048 -------------------------------------------- LOOP: cpu time 162.9730: real time 162.9949 eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.1351676E-03 (-0.1103838E-04) number of electron 519.0000015 magnetization augmentation part 5.7118092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8447 2.4906 1.5547 1.5547 1.3249 1.3249 0.8967 0.8967 0.8655 0.5969 0.5969 0.0667 0.1186 0.1828 0.3407 0.3407 0.3635 free energy = -0.826899749642E+03 energy without entropy= -0.826829771447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 18) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 173.6074: real time 173.6417 CHARGE: cpu time 0.6061: real time 0.6063 MIXING: cpu time 0.0052: real time 0.0052 -------------------------------------------- LOOP: cpu time 174.2895: real time 174.3238 eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2800512E-04 (-0.1166589E-04) number of electron 519.0000015 magnetization augmentation part 5.7102583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 2.3209 1.3223 1.3223 1.5911 1.5911 1.3408 0.8872 0.8872 0.8054 0.6188 0.6188 0.0667 0.1186 0.1828 0.3400 0.3400 0.3655 free energy = -0.826899777648E+03 energy without entropy= -0.826828254015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 19) --------------------------------------- POTLOK: cpu time 0.0765: real time 0.0765 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 101.9645: real time 101.9769 CHARGE: cpu time 3.9122: real time 3.9124 MIXING: cpu time 0.0224: real time 0.0224 -------------------------------------------- LOOP: cpu time 105.9826: real time 105.9951 eigenvalue-minimisations : 2716 total energy-change (2. order) :-0.7677631E-04 (-0.3181480E-05) number of electron 519.0000015 magnetization augmentation part 5.7136763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8700 2.4475 1.7439 1.7439 1.3768 1.3768 1.1285 0.9017 0.9017 0.7403 0.7403 0.5732 0.5732 0.0667 0.1186 0.1828 0.3403 0.3403 0.3632 free energy = -0.826899854424E+03 energy without entropy= -0.826830020671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 20) --------------------------------------- POTLOK: cpu time 0.2295: real time 0.2297 SETDIJ: cpu time 0.0126: real time 0.0126 EDDAV: cpu time 110.6920: real time 110.7095 -------------------------------------------- LOOP: cpu time 110.9351: real time 110.9528 eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6084629E-05 (-0.1191696E-05) number of electron 519.0000015 magnetization augmentation part 5.7136763 magnetization free energy = -0.826899860509E+03 energy without entropy= -0.826828837393E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 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-0.550353 0.378377 -0.189626 -0.94643 3.08867 27.70816 -0.051899 -0.666936 -0.190035 1.49019 4.03024 27.70800 0.601425 0.284465 -0.189318 -0.54632 5.65796 21.43142 -0.510002 0.135831 -0.120310 -0.93514 3.09207 21.43134 0.137261 -0.509420 -0.120270 1.48143 4.03822 21.43137 0.371411 0.373252 -0.120270 -0.55132 5.64136 15.18041 -0.735751 0.301124 -0.868939 -0.91830 3.09602 15.18039 0.106724 -0.788085 -0.869472 1.46962 4.05100 15.18038 0.627108 0.483703 -0.869007 -0.60163 5.54174 8.89839 0.756877 -0.645938 0.415844 -0.80683 3.10230 8.89852 0.182072 0.979553 0.416371 1.40842 4.14430 8.89845 -0.939364 -0.332410 0.415389 0.52986 1.78323 38.02517 -0.000665 -0.000692 -0.093984 ----------------------------------------------------------------------------------- total drift: 0.003306 0.001413 0.017045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -826.8998605086 eV energy without entropy= -826.8288373933 energy(sigma->0) = -826.87618614 d Force = 0.3279756E+01[ 0.532E+00, 0.603E+01] d Energy = 0.3304411E+01-0.247E-01 d Force =-0.5073427E+03[-0.524E+03,-0.490E+03] d Ewald =-0.5072753E+03-0.675E-01 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0739: real time 0.0739 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -3.304411 1 .order -3.279756 -6.027549 -0.531962 (g-gl).g = 0.156E+02 g.g = 0.154E+02 gl.gl = 0.314E+02 g(Force) = 0.154E+02 g(Stress)= 0.000E+00 ortho =-0.527E+00 gamma = 0.49626 trial = 0.39813 opt step = 0.43557 (harmonic = 0.43667) maximal distance =0.10896052 next E = -826.924891 (d E = -3.32944) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0434: real time 0.0434 FEWALD: cpu time 0.0038: real time 0.0038 ORTHCH: cpu time 26.3148: real time 26.3162 LOOP+: cpu time 3171.8372: real time 3172.2856 --------------------------------------- Iteration 18( 1) --------------------------------------- POTLOK: cpu time 0.1758: real time 0.1759 SETDIJ: cpu time 0.0114: real time 0.0114 EDDAV: cpu time 121.4588: real time 121.4773 CHARGE: cpu time 0.5988: real time 0.5989 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 122.2473: real time 122.2660 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1824258E-01 (-0.4464888E+00) number of electron 519.0000018 magnetization augmentation part 5.7303269 magnetization free energy = -0.826918097008E+03 energy without entropy= -0.826850661257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- POTLOK: cpu time 0.0770: real time 0.0770 SETDIJ: cpu time 0.0108: real time 0.0109 EDDAV: cpu time 143.6301: real time 143.6462 CHARGE: cpu time 0.6439: real time 0.6441 MIXING: cpu time 0.0021: real time 0.0021 -------------------------------------------- LOOP: cpu time 144.3639: real time 144.3802 eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5973258E+00 (-0.4918787E+00) number of electron 519.0000004 magnetization augmentation part 4.9510359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0140 0.0140 free energy = -0.827515422760E+03 energy without entropy= -0.827372364439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- POTLOK: cpu time 0.0645: real time 0.0645 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 150.1147: real time 150.1361 CHARGE: cpu time 3.9152: real time 3.9156 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 154.1110: real time 154.1327 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5108890E+00 (-0.2798074E+00) number of electron 519.0000018 magnetization augmentation part 5.7245754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0931 0.1690 0.0171 free energy = -0.827004533756E+03 energy without entropy= -0.826931193196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- POTLOK: cpu time 0.2158: real time 0.2158 SETDIJ: cpu time 0.0110: real time 0.0110 EDDAV: cpu time 172.5510: real time 172.5787 CHARGE: cpu time 0.6017: real time 0.6017 MIXING: cpu time 0.0020: real time 0.0020 -------------------------------------------- LOOP: cpu time 173.3815: real time 173.4092 eigenvalue-minimisations : 4060 total energy-change (2. order) : 0.6879786E-01 (-0.1616019E+00) number of electron 519.0000018 magnetization augmentation part 5.7224050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3596 0.9768 0.0176 0.0843 free energy = -0.826935735899E+03 energy without entropy= -0.826876541267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- POTLOK: cpu time 0.0738: real time 0.0738 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 172.9222: real time 172.9580 CHARGE: cpu time 0.5967: real time 0.5968 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 173.6017: real time 173.6375 eigenvalue-minimisations : 3500 total energy-change (2. order) : 0.9957571E-02 (-0.3051206E-02) number of electron 519.0000018 magnetization augmentation part 5.7303839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5068 0.9641 0.9641 0.0176 0.0812 free energy = -0.826925778328E+03 energy without entropy= -0.826861036970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- POTLOK: cpu time 0.0633: real time 0.0633 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 133.4942: real time 133.5179 CHARGE: cpu time 0.5988: real time 0.5989 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 134.1654: real time 134.1892 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.1045330E-02 (-0.1011168E-02) number of electron 519.0000018 magnetization augmentation part 5.7201266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6113 1.2176 1.2176 0.5224 0.0176 0.0811 free energy = -0.826924732999E+03 energy without entropy= -0.826854548861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- POTLOK: cpu time 0.0742: real time 0.0742 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 153.3278: real time 153.3483 CHARGE: cpu time 0.6062: real time 0.6063 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 154.0176: real time 154.0381 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.2167977E-03 (-0.2597561E-03) number of electron 519.0000018 magnetization augmentation part 5.7097079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6771 1.4889 1.3494 0.0176 0.0811 0.5628 0.5628 free energy = -0.826924516201E+03 energy without entropy= -0.826853397751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- POTLOK: cpu time 0.0813: real time 0.0813 SETDIJ: cpu time 0.0342: real time 0.0342 EDDAV: cpu time 149.0865: real time 149.1077 CHARGE: cpu time 0.6012: real time 0.6013 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 149.8059: real time 149.8272 eigenvalue-minimisations : 3416 total energy-change (2. order) : 0.5304768E-04 (-0.5925244E-04) number of electron 519.0000018 magnetization augmentation part 5.7061886 magnetization eigenvalues of 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0.0811 0.6034 0.6034 0.4011 free energy = -0.826924419007E+03 energy without entropy= -0.826852561483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 10) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 151.2732: real time 151.2948 -------------------------------------------- LOOP: cpu time 151.3455: real time 151.3672 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.9742675E-05 (-0.6655351E-05) number of electron 519.0000018 magnetization augmentation part 5.7114546 magnetization free energy = -0.826924428749E+03 energy without entropy= -0.826853985552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the 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0.470E+01 0.162E+02 0.121E+04 -.596E+01 -.168E+02 -.121E+04 0.274E+00 0.220E+00 -.394E+00 -.111E-02 0.210E-03 -.237E-02 -.538E+00 -.672E+00 -.768E+03 0.562E+00 0.674E+00 0.769E+03 -.247E-01 -.275E-02 -.985E+00 -.107E-03 0.725E-06 -.599E-01 ----------------------------------------------------------------------------------------------- -.207E-01 0.382E-01 -.162E+02 0.194E-12 -.267E-12 -.432E-11 0.241E-01 -.370E-01 0.142E+02 -.262E-03 0.475E-04 0.196E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -1.12832 2.60958 32.35825 1.588157 0.351633 -0.178821 1.99611 4.11222 32.35783 -1.099389 1.205672 -0.174443 -0.86799 6.06676 32.35762 -0.490634 -1.551743 -0.182324 -1.07540 2.33858 26.02665 0.040907 0.121386 0.325417 2.20405 4.29351 26.02639 -0.126788 -0.025505 0.326650 -1.12858 6.15611 26.02651 0.084642 -0.096763 0.325219 -1.09924 2.33387 19.75019 0.157862 0.442627 -0.073548 2.22011 4.27513 19.75027 -0.462458 -0.082878 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-0.623464 0.438693 -0.172485 -0.94684 3.09311 27.70631 -0.067487 -0.760550 -0.172909 1.48655 4.02767 27.70615 0.690149 0.317386 -0.172115 -0.54182 5.66031 21.42951 -0.612308 0.080366 -0.091536 -0.93942 3.09480 21.42943 0.236470 -0.570284 -0.091493 1.48121 4.03315 21.42946 0.374581 0.489486 -0.091476 -0.54653 5.64235 15.17757 -0.849486 0.300602 -0.876274 -0.92155 3.09966 15.17755 0.163886 -0.886063 -0.876842 1.46808 4.04637 15.17754 0.683375 0.581865 -0.876272 -0.60129 5.54028 8.90365 0.798482 -0.677354 0.347153 -0.80573 3.10332 8.90379 0.188651 1.031254 0.347575 1.40699 4.14474 8.90371 -0.987314 -0.352739 0.346359 0.52985 1.78323 38.02475 -0.000697 -0.000533 -0.091305 ----------------------------------------------------------------------------------- total drift: 0.003051 0.001247 0.019047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -826.9244287492 eV energy without entropy= -826.8539855519 energy(sigma->0) = -826.90094768 d Force = 0.2435982E-01[-0.130E-02, 0.500E-01] d Energy = 0.2456824E-01-0.208E-03 d Force =-0.4946864E+02[-0.496E+02,-0.493E+02] d Ewald =-0.4946855E+02-0.881E-04 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0705: real time 0.0705 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0434: real time 0.0434 FEWALD: cpu time 0.0037: real time 0.0037 ORTHCH: cpu time 13.0578: real time 13.0609 LOOP+: cpu time 1674.9595: real time 1675.2074 --------------------------------------- Iteration 19( 1) --------------------------------------- POTLOK: cpu time 0.0813: real time 0.0813 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 136.9096: real time 136.9297 CHARGE: cpu time 0.7615: real time 0.7615 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 137.7614: real time 137.7816 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.9331969E+00 (-0.1757327E+02) number of electron 518.9999997 magnetization augmentation part 5.9679244 magnetization free energy = -0.827857615946E+03 energy without entropy= -0.827907317698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- POTLOK: cpu time 0.0663: real time 0.0664 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 133.2957: real time 133.3139 CHARGE: cpu time 3.9342: real time 3.9344 MIXING: cpu time 0.0099: real time 0.0099 -------------------------------------------- LOOP: cpu time 137.3135: real time 137.3319 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.1599833E+02 (-0.1747688E+02) number of electron 518.9999968 magnetization augmentation part 4.2035764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0791 0.0791 free energy = -0.843855944747E+03 energy without entropy= -0.843879218137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- POTLOK: cpu time 0.1895: real time 0.1895 SETDIJ: cpu time 0.0122: real time 0.0122 EDDAV: cpu time 126.3216: real time 126.3497 CHARGE: cpu time 3.8131: real time 3.8135 MIXING: cpu time 0.0105: real time 0.0105 -------------------------------------------- LOOP: cpu time 130.3469: real time 130.3754 eigenvalue-minimisations : 3024 total energy-change (2. order) : 0.1575853E+02 (-0.1421591E+01) number of electron 518.9999991 magnetization augmentation part 5.7921260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5238 0.9645 0.0831 free energy = -0.828097414403E+03 energy without entropy= -0.827990484788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- POTLOK: cpu time 0.1918: real time 0.1918 SETDIJ: cpu time 0.0122: real time 0.0122 EDDAV: cpu time 155.6606: real time 155.6898 CHARGE: cpu time 0.7099: real time 0.7099 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 156.5768: real time 156.6061 eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.6714809E-01 (-0.6672764E-01) number of electron 518.9999998 magnetization augmentation part 6.0330953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5657 1.0540 0.0840 0.5592 free energy = -0.828164562491E+03 energy without entropy= -0.828184572964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- POTLOK: cpu time 0.0652: real time 0.0652 SETDIJ: cpu time 0.0072: real time 0.0072 EDDAV: cpu time 155.0794: real time 155.0957 CHARGE: cpu time 3.9489: real time 3.9493 MIXING: cpu time 0.0112: real time 0.0112 -------------------------------------------- LOOP: cpu time 159.1119: real time 159.1286 eigenvalue-minimisations : 3752 total energy-change (2. order) :-0.4044240E+00 (-0.7306773E+00) number of electron 518.9999988 magnetization augmentation part 5.6151252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5879 1.2810 0.8972 0.0868 0.0868 free energy = -0.828568986473E+03 energy without entropy= -0.828429084293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- POTLOK: cpu time 0.1911: real time 0.1911 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 172.4053: real time 172.4353 CHARGE: cpu time 0.6246: real time 0.6247 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 173.2352: real time 173.2652 eigenvalue-minimisations : 3696 total energy-change (2. order) : 0.4774964E+00 (-0.4166176E+00) number of electron 518.9999992 magnetization augmentation part 5.7958208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 1.6391 0.8442 0.5184 0.0872 0.0872 free energy = -0.828091490053E+03 energy without entropy= -0.828031622507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- POTLOK: cpu time 0.0654: real time 0.0655 SETDIJ: cpu time 0.0068: real time 0.0067 EDDAV: cpu time 143.7523: real time 143.7706 CHARGE: cpu time 0.7283: real time 0.7284 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 144.5556: real time 144.5739 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.8645799E-02 (-0.1924130E-01) number of electron 518.9999995 magnetization augmentation part 5.8613171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6812 1.7437 0.9670 0.7583 0.4430 0.0877 0.0877 free energy = -0.828082844254E+03 energy without entropy= -0.828026117146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 8) --------------------------------------- POTLOK: cpu time 0.0699: real time 0.0699 SETDIJ: cpu time 0.0069: real time 0.0069 EDDAV: cpu time 144.2124: real time 144.2306 CHARGE: cpu time 2.3351: real time 2.3358 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 146.6273: real time 146.6462 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.2178380E-03 (-0.5611051E-02) number of electron 518.9999994 magnetization augmentation part 5.9044777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7171 1.8836 1.1120 0.7259 0.7259 0.3971 0.0877 0.0877 free energy = -0.828082626416E+03 energy without entropy= -0.828066521464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 9) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 132.7327: real time 132.7533 CHARGE: cpu time 0.6619: real time 0.6619 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 133.4694: real time 133.4900 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9430230E-03 (-0.1312027E-02) number of electron 518.9999993 magnetization augmentation part 5.7933463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7472 1.9965 1.1818 0.9343 0.9343 0.0877 0.0877 0.3775 0.3775 free energy = -0.828081683393E+03 energy without entropy= -0.828022793649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 10) --------------------------------------- POTLOK: cpu time 0.0752: real time 0.0752 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 149.4517: real time 149.4696 CHARGE: cpu time 0.7742: real time 0.7743 MIXING: cpu time 0.0040: real time 0.0040 -------------------------------------------- LOOP: cpu time 150.3115: real time 150.3295 eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3049573E-02 (-0.1089040E-02) number of electron 518.9999993 magnetization augmentation part 5.8377797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8060 2.3147 1.3718 0.9926 0.9926 0.5898 0.0877 0.0877 0.4085 0.4085 free energy = -0.828078633820E+03 energy without entropy= -0.828038928209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 11) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 146.8005: real time 146.8193 CHARGE: cpu time 3.8271: real time 3.8273 MIXING: cpu time 0.0157: real time 0.0157 -------------------------------------------- LOOP: cpu time 150.7138: real time 150.7328 eigenvalue-minimisations : 3332 total energy-change (2. order) : 0.4248136E-03 (-0.2902000E-03) number of electron 518.9999994 magnetization augmentation part 5.8469934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8150 2.3707 1.3366 0.9476 0.9476 0.9157 0.6572 0.0877 0.0877 0.3998 0.3998 free energy = -0.828078209007E+03 energy without entropy= -0.828040995182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 12) --------------------------------------- POTLOK: cpu time 0.1907: real time 0.1907 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 151.9216: real time 151.9433 CHARGE: cpu time 3.9525: real time 3.9527 MIXING: cpu time 0.0176: real time 0.0176 -------------------------------------------- LOOP: cpu time 156.0943: real time 156.1162 eigenvalue-minimisations : 3304 total energy-change (2. order) :-0.2430806E-03 (-0.1023756E-03) number of electron 518.9999994 magnetization augmentation part 5.8353721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8018 2.4061 1.2492 1.2492 1.0394 0.7368 0.7368 0.0877 0.0877 0.4093 0.4093 0.4090 free energy = -0.828078452087E+03 energy without entropy= -0.828034429988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 13) --------------------------------------- POTLOK: cpu time 0.1914: real time 0.1914 SETDIJ: cpu time 0.0118: real time 0.0118 EDDAV: cpu time 157.6278: real time 157.6494 CHARGE: cpu time 3.7702: real time 3.7703 MIXING: cpu time 0.0174: real time 0.0174 -------------------------------------------- LOOP: cpu time 161.6186: real time 161.6403 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1127775E-03 (-0.3812750E-04) number of electron 518.9999994 magnetization augmentation part 5.8465770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 2.4670 1.5651 1.5651 0.9930 0.8319 0.8319 0.6441 0.0877 0.0877 0.4074 0.4074 0.3844 free energy = -0.828078339310E+03 energy without entropy= -0.828039689311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 14) --------------------------------------- POTLOK: cpu time 0.1808: real time 0.1808 SETDIJ: cpu time 0.0112: real time 0.0112 EDDAV: cpu time 126.0817: real time 126.0977 -------------------------------------------- LOOP: cpu time 126.2751: real time 126.2911 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.5586968E-05 (-0.9226350E-05) number of electron 518.9999994 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FORLOC: cpu time 0.0395: real time 0.0395 FORNL : cpu time 23.2036: real time 23.2060 STRESS: cpu time 133.0423: real time 133.0584 FORCOR: cpu time 0.2040: real time 0.2041 FORHAR: cpu time 0.0870: real time 0.0870 MIXING: cpu time 0.0181: real time 0.0181 OFIELD: cpu time 0.0002: real time 0.0002 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 500.63181 500.63181 500.63181 Ewald 190781.72665190790.22369************ 0.43097 3.01280 3.16874 Hartree197042.74525197049.97432************ 0.49790 2.95659 2.53557 E(xc) -2070.34230 -2070.34298 -2064.15794 -0.00080 -0.00113 0.00108 Local ************************385314.57416 -1.00753 -5.99704 -5.68261 n-local 780.74037 780.76781 827.86928 0.00890 0.00831 0.01185 augment -162.82726 -162.83214 -174.28747 -0.01522 -0.00013 0.00126 Kinetic 8135.48177 8135.18787 7697.35980 -0.23013 0.01847 -0.08526 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -24.6803518 -25.0599311 -135.0229462 -0.3159074 -0.0021336 -0.0493666 in kB -21.0944122 -21.4188405 -115.4047445 -0.2700076 -0.0018236 -0.0421938 external PRESSURE = -52.6393324 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1874.54 direct lattice vectors reciprocal lattice vectors 7.383290000 0.000000000 0.000000000 0.135440976 0.078196884 0.000000000 -3.691645000 6.394116700 0.000000000 0.000000000 0.156393767 0.000000000 0.000000000 0.000000000 39.706720000 0.000000000 0.000000000 0.025184654 length of vectors 7.383290000 7.383289997 39.706720000 0.156393767 0.156393767 0.025184654 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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4.13950 8.93001 -0.794683 -0.420053 0.270359 0.52982 1.78319 38.02143 -0.000536 -0.000083 -0.087744 ----------------------------------------------------------------------------------- total drift: 0.001814 0.000305 0.010340 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -828.0783448967 eV energy without entropy= -828.0394716330 energy(sigma->0) = -828.06538714 d Force = 0.9226623E+00[-0.841E+00, 0.269E+01] d Energy = 0.1153916E+01-0.231E+00 d Force =-0.5461103E+03[-0.554E+03,-0.538E+03] d Ewald =-0.5458682E+03-0.242E+00 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2136: real time 0.2138 -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.153916 1 .order -0.922662 -2.686308 0.840983 (g-gl).g = 0.527E+01 g.g = 0.663E+01 gl.gl = 0.154E+02 g(Force) = 0.663E+01 g(Stress)= 0.000E+00 ortho =-0.347E-01 gamma = 0.34209 trial = 0.40562 opt step = 0.33249 (harmonic = 0.30891) maximal distance =0.04041990 next E = -828.152799 (d E = -1.22837) -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0609: real time 0.0609 FEWALD: cpu time 0.0054: real time 0.0054 ORTHCH: cpu time 19.6440: real time 19.6485 LOOP+: cpu time 2241.1419: real time 2241.4627 --------------------------------------- Iteration 20( 1) --------------------------------------- POTLOK: cpu time 0.0934: real time 0.0934 SETDIJ: cpu time 0.0084: real time 0.0084 EDDAV: cpu time 130.8170: real time 130.8333 CHARGE: cpu time 0.6001: real time 0.6001 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 131.5213: real time 131.5375 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6792593E-01 (-0.5732701E+00) number of electron 518.9999997 magnetization augmentation part 5.7914158 magnetization free energy = -0.828146265236E+03 energy without entropy= -0.828087016454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- POTLOK: cpu time 0.0702: real time 0.0702 SETDIJ: cpu time 0.0135: real time 0.0135 EDDAV: cpu time 145.3219: real time 145.3447 CHARGE: cpu time 2.7359: real time 2.7360 MIXING: cpu time 0.0088: real time 0.0088 -------------------------------------------- LOOP: cpu time 148.1501: real time 148.1731 eigenvalue-minimisations : 3164 total energy-change (2. order) :-0.4785875E+00 (-0.1750172E+00) number of electron 519.0000001 magnetization augmentation part 6.0366014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1296 0.1296 free energy = -0.828624852763E+03 energy without entropy= -0.828668097005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- POTLOK: cpu time 0.1751: real time 0.1751 SETDIJ: cpu time 0.0115: real time 0.0115 EDDAV: cpu time 141.3192: real time 141.3368 CHARGE: cpu time 0.6072: real time 0.6072 MIXING: cpu time 0.0030: real time 0.0030 -------------------------------------------- LOOP: cpu time 142.1160: real time 142.1337 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4532698E+00 (-0.1837780E-01) number of electron 519.0000001 magnetization augmentation part 5.9687687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1987 0.1987 0.1987 free energy = -0.828171582955E+03 energy without entropy= -0.828201856771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- POTLOK: cpu time 0.1675: real time 0.1675 SETDIJ: cpu time 0.0124: real time 0.0124 EDDAV: cpu time 154.9268: real time 154.9487 CHARGE: cpu time 0.6815: real time 0.6815 MIXING: cpu time 0.0023: real time 0.0023 -------------------------------------------- LOOP: cpu time 155.7905: real time 155.8124 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.4854252E-02 (-0.3595937E-02) number of electron 518.9999998 magnetization augmentation part 5.8484004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3171 0.7039 0.1435 0.1039 free energy = -0.828166728703E+03 energy without entropy= -0.828166517687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- POTLOK: cpu time 0.0642: real time 0.0642 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 152.7658: real time 152.7912 CHARGE: cpu time 0.5993: real time 0.5993 MIXING: cpu time 0.0024: real time 0.0024 -------------------------------------------- LOOP: cpu time 153.4385: real time 153.4639 eigenvalue-minimisations : 3780 total energy-change (2. order) :-0.3462868E+00 (-0.2192237E+00) number of electron 518.9999983 magnetization augmentation part 4.9347197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3009 0.8956 0.1081 0.1081 0.0918 free energy = -0.828513015464E+03 energy without entropy= -0.828288829559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- POTLOK: cpu time 0.0651: real time 0.0651 SETDIJ: cpu time 0.0083: real time 0.0083 EDDAV: cpu time 186.0101: real time 186.0424 CHARGE: cpu time 0.6385: real time 0.6385 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 186.7245: real time 186.7569 eigenvalue-minimisations : 3724 total energy-change (2. order) : 0.3888009E+00 (-0.2262674E+00) number of electron 518.9999997 magnetization augmentation part 5.8137047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5189 1.1474 1.1474 0.1057 0.1057 0.0886 free energy = -0.828124214531E+03 energy without entropy= -0.828081262723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- POTLOK: cpu time 0.0654: real time 0.0654 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 123.2606: real time 123.2741 CHARGE: cpu time 0.6032: real time 0.6032 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 123.9393: real time 123.9529 eigenvalue-minimisations : 3052 total energy-change (2. order) :-0.5451465E-01 (-0.1113788E-02) number of electron 519.0000001 magnetization augmentation part 5.9935819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5801 1.3856 1.3856 0.4088 0.1061 0.1061 0.0881 free energy = -0.828178729183E+03 energy without entropy= -0.828228334328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- POTLOK: cpu time 0.0739: real time 0.0739 SETDIJ: cpu time 0.0141: real time 0.0141 EDDAV: cpu time 127.6839: real time 127.6993 CHARGE: cpu time 1.2910: real time 1.2910 MIXING: cpu time 0.0139: real time 0.0139 -------------------------------------------- LOOP: cpu time 129.0768: real time 129.0922 eigenvalue-minimisations : 3248 total energy-change (2. order) : 0.2557672E-01 (-0.8785387E-03) number of electron 518.9999997 magnetization augmentation part 5.7652592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6342 1.5749 1.5749 0.5955 0.3938 0.1061 0.1061 0.0881 free energy = -0.828153152459E+03 energy without entropy= -0.828088255674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- POTLOK: cpu time 0.1898: real time 0.1900 SETDIJ: cpu time 0.0125: real time 0.0125 EDDAV: cpu time 160.9994: real time 161.0236 CHARGE: cpu time 0.5992: real time 0.5994 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 161.8039: real time 161.8283 eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.3900216E-03 (-0.3592879E-03) number of electron 518.9999999 magnetization augmentation part 5.8717261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6856 1.7292 1.7292 0.7839 0.6016 0.3407 0.1061 0.1061 0.0881 free energy = -0.828153542481E+03 energy without entropy= -0.828137981935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- POTLOK: cpu time 0.0753: real time 0.0753 SETDIJ: cpu time 0.0068: real time 0.0068 EDDAV: cpu time 145.8228: real time 145.8565 CHARGE: cpu time 0.5983: real time 0.5983 MIXING: cpu time 0.0028: real time 0.0028 -------------------------------------------- LOOP: cpu time 146.5060: real time 146.5397 eigenvalue-minimisations : 3220 total energy-change (2. order) : 0.1403705E-02 (-0.5965385E-04) number of electron 518.9999998 magnetization augmentation part 5.8502066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 2.3160 1.1927 1.1927 0.6276 0.1061 0.1061 0.0881 0.3414 0.4213 free energy = -0.828152138775E+03 energy without entropy= -0.828126274384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 11) --------------------------------------- POTLOK: cpu time 0.0707: real time 0.0707 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 165.3866: real time 165.4088 CHARGE: cpu time 1.1719: real time 1.1720 MIXING: cpu time 0.0142: real time 0.0142 -------------------------------------------- LOOP: cpu time 166.6498: real time 166.6720 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4833190E-03 (-0.9128881E-05) number of electron 518.9999998 magnetization augmentation part 5.8348649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7284 2.3988 1.2601 1.2601 0.6696 0.6696 0.1061 0.1061 0.0881 0.3627 0.3627 free energy = -0.828151655456E+03 energy without entropy= -0.828118340334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 12) --------------------------------------- POTLOK: cpu time 0.1783: real time 0.1783 SETDIJ: cpu time 0.0121: real time 0.0121 EDDAV: cpu time 93.3626: real time 93.3781 CHARGE: cpu time 0.5989: real time 0.5989 MIXING: cpu time 0.0035: real time 0.0035 -------------------------------------------- LOOP: cpu time 94.1554: real time 94.1709 eigenvalue-minimisations : 2436 total energy-change (2. order) : 0.9360846E-04 (-0.3236673E-05) number of electron 518.9999998 magnetization augmentation part 5.8294653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8068 2.4015 1.5683 1.5683 0.8796 0.8796 0.1061 0.1061 0.0881 0.5479 0.3450 0.3843 free energy = -0.828151561848E+03 energy without entropy= -0.828115607049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 13) --------------------------------------- POTLOK: cpu time 0.0735: real time 0.0735 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 121.5142: real time 121.5292 CHARGE: cpu time 0.5950: real time 0.5951 MIXING: cpu time 0.0041: real time 0.0041 -------------------------------------------- LOOP: cpu time 122.1935: real time 122.2085 eigenvalue-minimisations : 2632 total energy-change (2. order) :-0.4095126E-04 (-0.4496872E-05) number of electron 518.9999998 magnetization augmentation part 5.8335413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8329 2.4576 1.6955 1.6955 0.9622 0.9622 0.6951 0.1061 0.1061 0.0881 0.4974 0.3460 0.3826 free energy = -0.828151602799E+03 energy without entropy= -0.828117882332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 14) --------------------------------------- POTLOK: cpu time 0.0679: real time 0.0681 SETDIJ: cpu time 0.0097: real time 0.0097 EDDAV: cpu time 124.1282: real time 124.1469 CHARGE: cpu time 0.6070: real time 0.6070 MIXING: cpu time 0.0045: real time 0.0044 -------------------------------------------- LOOP: cpu time 124.8172: real time 124.8361 eigenvalue-minimisations : 2632 total energy-change (2. order) : 0.9362424E-04 (-0.4270086E-05) number of electron 518.9999998 magnetization augmentation part 5.8308272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9121 2.5701 2.5701 1.3287 1.3287 0.9750 0.9750 0.6309 0.1061 0.1061 0.0881 0.4413 0.3941 0.3433 free energy = -0.828151509175E+03 energy without entropy= -0.828116531724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 15) --------------------------------------- POTLOK: cpu time 0.0756: real time 0.0757 SETDIJ: cpu time 0.0143: real time 0.0142 EDDAV: cpu time 130.3035: real time 130.3226 CHARGE: cpu time 0.6040: real time 0.6041 MIXING: cpu time 0.0043: real time 0.0043 -------------------------------------------- LOOP: cpu time 131.0018: real time 131.0209 eigenvalue-minimisations : 2884 total energy-change (2. order) : 0.8859237E-04 (-0.4978930E-05) number of electron 518.9999998 magnetization augmentation part 5.8231319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 3.0034 2.6029 1.4461 1.4461 0.9319 0.9319 0.1061 0.1061 0.0881 0.6757 0.4885 0.3448 0.3837 0.4293 free energy = -0.828151420583E+03 energy without entropy= -0.828112808564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 16) --------------------------------------- POTLOK: cpu time 0.0649: real time 0.0649 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 116.4637: real time 116.4795 CHARGE: cpu time 0.5968: real time 0.5969 MIXING: cpu time 0.0046: real time 0.0046 -------------------------------------------- LOOP: cpu time 117.1367: real time 117.1526 eigenvalue-minimisations : 2492 total energy-change (2. order) :-0.1840571E-04 (-0.3207421E-05) number of electron 518.9999998 magnetization augmentation part 5.8252088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 2.8029 2.8029 1.4962 1.4962 0.9068 0.9068 0.6668 0.1061 0.1061 0.0881 0.4623 0.4623 0.3431 0.3915 0.3915 free energy = -0.828151438988E+03 energy without entropy= -0.828113817640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 17) --------------------------------------- POTLOK: cpu time 0.0766: real time 0.0766 SETDIJ: cpu time 0.0066: real time 0.0066 EDDAV: cpu time 93.2640: real time 93.2738 -------------------------------------------- LOOP: cpu time 93.3483: real time 93.3581 eigenvalue-minimisations : 1764 total energy-change (2. order) : 0.8605341E-05 (-0.1558309E-05) number of electron 518.9999998 magnetization augmentation part 5.8252088 magnetization free energy = -0.828151430383E+03 energy without entropy= -0.828113100101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7167 (the norm of the test charge is 1.0000) 1 -64.8033 2 -64.8034 3 -64.8021 4 -66.5572 5 -66.5568 6 -66.5570 7 -66.6448 8 -66.6444 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0.322E+01 0.161E+02 0.122E+04 -.501E+01 -.164E+02 -.121E+04 0.956E+00 -.107E+00 -.568E-02 -.159E-02 0.359E-03 0.475E-01 -.542E+00 -.623E+00 -.769E+03 0.566E+00 0.622E+00 0.770E+03 -.249E-01 0.114E-02 -.959E+00 -.408E-04 -.823E-04 0.291E-01 ----------------------------------------------------------------------------------------------- -.299E-01 0.663E-02 -.939E+01 -.425E-13 0.118E-12 -.455E-12 0.327E-01 -.506E-02 0.124E+02 -.923E-03 -.108E-02 -.298E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -1.10879 2.62300 32.33688 0.948712 0.291498 -0.842588 1.97478 4.12253 32.33643 -0.726796 0.680910 -0.841703 -0.86618 6.04312 32.33614 -0.222692 -0.968121 -0.844303 -1.07883 2.33759 26.03184 -0.032039 0.274769 0.246557 2.20661 4.29103 26.03158 -0.223141 -0.165278 0.247872 -1.12773 6.15956 26.03168 0.254138 -0.110059 0.246450 -1.10383 2.34462 19.74386 0.119909 0.417975 -0.081854 2.21309 4.26581 19.74394 -0.422307 -0.104071 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27.69788 -0.312493 0.374636 -0.103030 -0.94917 3.09440 27.69792 -0.167979 -0.459348 -0.102946 1.48657 4.02494 27.69777 0.480336 0.082328 -0.102439 -0.53796 5.66874 21.42225 -0.480370 -0.102845 -0.004624 -0.94865 3.09392 21.42217 0.329462 -0.364821 -0.004595 1.48656 4.02559 21.42220 0.150765 0.467731 -0.004500 -0.54560 5.65018 15.15490 -0.675151 0.146509 -0.750327 -0.92879 3.09653 15.15487 0.209938 -0.657737 -0.750604 1.47437 4.04163 15.15486 0.463831 0.509577 -0.749715 -0.58748 5.52497 8.92522 0.774125 -0.518237 0.276011 -0.79936 3.12297 8.92538 0.063228 0.930648 0.276850 1.38680 4.14044 8.92527 -0.837069 -0.411314 0.275269 0.52982 1.78319 38.02203 -0.000714 -0.000181 -0.089323 ----------------------------------------------------------------------------------- total drift: 0.001903 0.000482 0.002213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -828.1514303829 eV energy without entropy= -828.1131001008 energy(sigma->0) = -828.13865362 d Force = 0.7471886E-01[-0.218E-02, 0.152E+00] d Energy = 0.7308549E-01 0.163E-02 d Force = 0.9959693E+02[ 0.993E+02, 0.999E+02] d Ewald = 0.9959525E+02 0.168E-02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2006: real time 0.2008 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0624: real time 0.0624 FEWALD: cpu time 0.0052: real time 0.0052 ORTHCH: cpu time 18.6271: real time 18.6307 LOOP+: cpu time 2502.3523: real time 2502.7163 --------------------------------------- Iteration 21( 1) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 118.0254: real time 118.0401 CHARGE: cpu time 3.9199: real time 3.9201 MIXING: cpu time 0.0118: real time 0.0118 -------------------------------------------- LOOP: cpu time 122.0278: real time 122.0427 eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6215564E+00 (-0.1269094E+01) number of electron 519.0000001 magnetization augmentation part 5.8530457 magnetization free energy = -0.828772995389E+03 energy without entropy= -0.828751639628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- POTLOK: cpu time 0.1876: real time 0.1876 SETDIJ: cpu time 0.0122: real time 0.0122 EDDAV: cpu time 143.8649: real time 143.8845 CHARGE: cpu time 0.5996: real time 0.5997 MIXING: cpu time 0.0017: real time 0.0017 -------------------------------------------- LOOP: cpu time 144.6660: real time 144.6857 eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1947203E+01 (-0.1965278E+01) number of electron 518.9999974 magnetization augmentation part 4.1237071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0167 0.0167 free energy = -0.830720198124E+03 energy without entropy= -0.830787805986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- POTLOK: cpu time 0.0703: real time 0.0703 SETDIJ: cpu time 0.0065: real time 0.0065 EDDAV: cpu time 150.7004: real time 150.7186 CHARGE: cpu time 0.6792: real time 0.6793 MIXING: cpu time 0.0019: real time 0.0019 -------------------------------------------- LOOP: cpu time 151.4583: real time 151.4767 eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1989197E+01 (-0.1490504E+01) number of electron 519.0000000 magnetization augmentation part 5.8203438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3810 0.7450 0.0171 free energy = -0.828731001461E+03 energy without entropy= -0.828670101729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- POTLOK: cpu time 0.0639: real time 0.0639 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 165.9857: real time 166.0276 CHARGE: cpu time 3.8828: real time 3.8829 MIXING: cpu time 0.0101: real time 0.0101 -------------------------------------------- LOOP: cpu time 169.9492: real time 169.9913 eigenvalue-minimisations : 4340 total energy-change (2. order) :-0.1974968E+00 (-0.1338015E+00) number of electron 519.0000000 magnetization augmentation part 5.8297181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3222 0.8096 0.0171 0.1400 free energy = -0.828928498213E+03 energy without entropy= -0.828928149488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- POTLOK: cpu time 0.1866: real time 0.1868 SETDIJ: cpu time 0.0120: real time 0.0120 EDDAV: cpu time 196.1007: real time 196.1433 CHARGE: cpu time 0.9413: real time 0.9414 MIXING: cpu time 0.0022: real time 0.0022 -------------------------------------------- LOOP: cpu time 197.2428: real time 197.2857 eigenvalue-minimisations : 4200 total energy-change (2. order) : 0.1351050E+00 (-0.6277499E-01) number of electron 519.0000001 magnetization augmentation part 5.8403382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 1.1003 0.8471 0.0171 0.1198 free energy = -0.828793393221E+03 energy without entropy= -0.828758428837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- POTLOK: cpu time 0.0644: real time 0.0644 SETDIJ: cpu time 0.0064: real time 0.0064 EDDAV: cpu time 150.8290: real time 150.8494 CHARGE: cpu time 2.2321: real time 2.2322 MIXING: cpu time 0.0110: real time 0.0110 -------------------------------------------- LOOP: cpu time 153.1428: real time 153.1635 eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.6354302E-03 (-0.2177647E-02) number of electron 519.0000000 magnetization augmentation part 5.8387520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6671 1.6308 1.0478 0.0171 0.5209 0.1191 free energy = -0.828794028651E+03 energy without entropy= -0.828762958710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- POTLOK: cpu time 0.1740: real time 0.1740 SETDIJ: cpu time 0.0117: real time 0.0116 EDDAV: cpu time 133.4227: real time 133.4412 CHARGE: cpu time 0.5992: real time 0.5993 MIXING: cpu time 0.0027: real time 0.0027 -------------------------------------------- LOOP: cpu time 134.2103: real time 134.2288 eigenvalue-minimisations : 3164 total energy-change (2. order) : 0.1952434E-03 (-0.3113929E-03) number of electron 519.0000001 magnetization augmentation part 5.8248606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 1.8518 1.0966 0.0171 0.1190 0.5110 0.5110 free energy = -0.828793833408E+03 energy without entropy= -0.828752518851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- POTLOK: cpu time 0.0648: real time 0.0648 SETDIJ: cpu time 0.0073: real time 0.0073 EDDAV: cpu time 154.8255: real time 154.8481 CHARGE: cpu time 0.5971: real time 0.5972 MIXING: cpu time 0.0025: real time 0.0025 -------------------------------------------- LOOP: cpu time 155.4973: real time 155.5199 eigenvalue-minimisations : 3472 total energy-change (2. order) : 0.1832166E-03 (-0.1317995E-03) number of electron 519.0000000 magnetization augmentation part 5.8179385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7629 2.1912 1.0226 1.0226 0.0171 0.5998 0.1190 0.3679 free energy = -0.828793650191E+03 energy without entropy= -0.828751734956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- POTLOK: cpu time 0.0737: real time 0.0738 SETDIJ: cpu time 0.0067: real time 0.0067 EDDAV: cpu time 170.3498: real time 170.3733 CHARGE: cpu time 0.5975: real time 0.5976 MIXING: cpu time 0.0028: real time 0.0027 -------------------------------------------- LOOP: cpu time 171.0305: real time 171.0540 eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1184977E-03 (-0.6819928E-04) number of electron 519.0000001 magnetization augmentation part 5.8135715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8053 2.2955 1.1302 1.1302 0.0171 0.7763 0.6126 0.1190 0.3613 free energy = -0.828793768689E+03 energy without entropy= -0.828750335128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 10) --------------------------------------- POTLOK: cpu time 0.0744: real time 0.0744 SETDIJ: cpu time 0.0065: real time 0.0065