vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 01:13:32 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.591 0.616- 39 1.61 51 1.63 94 1.63 99 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.839 0.539- 57 1.61 51 1.62 59 1.63 55 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.659 0.652- 92 1.62 97 1.64 82 1.67 62 1.70 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.965 0.389 0.651- 98 1.62 70 1.62 62 1.67 47 1.67 30 0.537 0.225 0.651- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.568 0.519 0.705- 95 1.66 92 1.68 100 1.70 94 1.71 101 2.07 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.300 0.185 0.551- 3 1.64 7 1.65 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.353 0.435 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.406 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.071 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.381 0.687 0.562- 14 1.62 10 1.63 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.943 0.592- 3 1.62 14 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.61 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.185 0.862 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.924 0.539 0.680- 29 1.67 24 1.70 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.783 0.203 0.557- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.430 0.586- 21 1.62 29 1.62 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.58 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.437 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.109 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.151 0.662- 30 1.63 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.835 0.720 0.586- 28 1.65 24 1.67 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.880 0.980 0.595- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.69 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.670 0.583 0.654- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.430 0.598 0.673- 10 1.63 31 1.71 95 0.550 0.351 0.695- 30 1.62 31 1.66 96 0.538 0.271 0.583- 110 0.99 30 1.65 97 0.835 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.368 0.673- 113 0.98 29 1.62 99 0.182 0.650 0.632- 114 0.97 10 1.64 100 0.674 0.526 0.763- 115 0.98 31 1.70 101 0.440 0.579 0.771- 116 0.97 117 0.99 31 2.07 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.612 0.227 0.561- 96 0.99 111 0.078 0.014 0.619- 45 0.98 112 0.774 0.861 0.695- 97 0.97 113 0.149 0.272 0.674- 98 0.98 114 0.130 0.610 0.663- 99 0.97 115 0.772 0.528 0.754- 100 0.98 116 0.503 0.625 0.797- 101 0.97 117 0.382 0.643 0.749- 101 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.301461640 0.087512780 0.607981880 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342753130 0.344864280 0.536084070 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.334626530 0.591203610 0.616105430 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343439050 0.838710020 0.538777880 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.809840440 0.124961070 0.617887810 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.835974830 0.354712710 0.536001820 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.817486430 0.659370240 0.652446740 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838553340 0.857346060 0.545090430 0.964611900 0.388501320 0.650807420 0.537377330 0.225219030 0.650843320 0.567836310 0.519156880 0.705152590 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300331300 0.184978670 0.551031620 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.352585940 0.434617080 0.594856150 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195734690 0.406003280 0.513690960 0.264636230 0.071637870 0.356300840 0.149667260 0.070836710 0.636799840 0.011309780 0.146078830 0.336132900 0.896481030 0.232463130 0.658997160 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.381144840 0.687057640 0.562467210 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.373925460 0.943342930 0.591671750 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184625320 0.861914750 0.519538590 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.923744960 0.538688440 0.680237470 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782630610 0.202995850 0.556848900 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921461220 0.430248310 0.586145090 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.704234420 0.437316180 0.514447010 0.756106810 0.098888730 0.359836870 0.664244270 0.108763550 0.653170100 0.505562790 0.187344010 0.337930610 0.389661500 0.151468860 0.661695660 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.835358630 0.719743710 0.586274080 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880461660 0.979839350 0.595156270 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690433950 0.906683510 0.519209070 0.773522520 0.623413830 0.359786520 0.670490270 0.582666540 0.654205020 0.517488120 0.682834440 0.334225970 0.430146750 0.597641450 0.673364620 0.550456880 0.351321150 0.695271110 0.537973250 0.271042900 0.582863500 0.834889210 0.783017200 0.699675100 0.120872470 0.368210320 0.673328770 0.181675100 0.650076720 0.631570650 0.674258040 0.526398400 0.762817560 0.440338200 0.578954100 0.771476020 0.100458740 0.113454070 0.107461230 0.197031780 0.299209550 0.072740640 0.093246940 0.613493230 0.109756190 0.207345730 0.789519700 0.071059290 0.589663470 0.085324850 0.108238540 0.686406930 0.265457860 0.071781510 0.589933780 0.585027150 0.108510550 0.691895640 0.763191920 0.071104820 0.612205140 0.227030090 0.560784760 0.078004900 0.014457440 0.618898870 0.773674600 0.861193380 0.695231690 0.148926080 0.271774920 0.673842050 0.129521440 0.609983490 0.662864590 0.772438010 0.528079370 0.753577350 0.502995800 0.624562650 0.797291650 0.382001220 0.642617110 0.749197160 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 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 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 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title 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 Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.217E-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 = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 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 = 0.0000 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. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 59 real space projection 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 : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 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 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12545864 0.12944061 0.38601512 0.37112779 0.12333916 0.30715086 0.30146164 0.08751278 0.60798188 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34275313 0.34486428 0.53608407 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33462653 0.59120361 0.61610543 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34343905 0.83871002 0.53877788 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.80984044 0.12496107 0.61788781 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83597483 0.35471271 0.53600182 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81748643 0.65937024 0.65244674 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83855334 0.85734606 0.54509043 0.96461190 0.38850132 0.65080742 0.53737733 0.22521903 0.65084332 0.56783631 0.51915688 0.70515259 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30033130 0.18497867 0.55103162 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35258594 0.43461708 0.59485615 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19573469 0.40600328 0.51369096 0.26463623 0.07163787 0.35630084 0.14966726 0.07083671 0.63679984 0.01130978 0.14607883 0.33613290 0.89648103 0.23246313 0.65899716 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38114484 0.68705764 0.56246721 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37392546 0.94334293 0.59167175 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18462532 0.86191475 0.51953859 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92374496 0.53868844 0.68023747 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78263061 0.20299585 0.55684890 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92146122 0.43024831 0.58614509 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70423442 0.43731618 0.51444701 0.75610681 0.09888873 0.35983687 0.66424427 0.10876355 0.65317010 0.50556279 0.18734401 0.33793061 0.38966150 0.15146886 0.66169566 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83535863 0.71974371 0.58627408 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88046166 0.97983935 0.59515627 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69043395 0.90668351 0.51920907 0.77352252 0.62341383 0.35978652 0.67049027 0.58266654 0.65420502 0.51748812 0.68283444 0.33422597 0.43014675 0.59764145 0.67336462 0.55045688 0.35132115 0.69527111 0.53797325 0.27104290 0.58286350 0.83488921 0.78301720 0.69967510 0.12087247 0.36821032 0.67332877 0.18167510 0.65007672 0.63157065 0.67425804 0.52639840 0.76281756 0.44033820 0.57895410 0.77147602 0.10045874 0.11345407 0.10746123 0.19703178 0.29920955 0.07274064 0.09324694 0.61349323 0.10975619 0.20734573 0.78951970 0.07105929 0.58966347 0.08532485 0.10823854 0.68640693 0.26545786 0.07178151 0.58993378 0.58502715 0.10851055 0.69189564 0.76319192 0.07110482 0.61220514 0.22703009 0.56078476 0.07800490 0.01445744 0.61889887 0.77367460 0.86119338 0.69523169 0.14892608 0.27177492 0.67384205 0.12952144 0.60998349 0.66286459 0.77243801 0.52807937 0.75357735 0.50299580 0.62456265 0.79729165 0.38200122 0.64261711 0.74919716 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93753869 0.85275253 14.24360493 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.33989618 3.36046790 12.55920605 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.26070799 5.76087716 14.43392086 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34658000 8.17265882 12.62231576 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.89134440 1.21766065 14.47567789 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14600626 3.45643415 12.55727912 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.96584937 6.42511462 15.28531344 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17113208 8.35425436 12.77020417 9.39948703 3.78568118 15.24690798 5.23637666 2.19460630 15.24774903 5.53317871 5.05883077 16.52008923 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92652429 1.80249135 12.90939246 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.43571023 4.23504790 13.93609953 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90730145 3.95622588 12.03458743 2.57870011 0.69806233 8.34730206 1.45840567 0.69025557 14.91874288 0.11020612 1.42343886 7.87481402 8.73559803 2.26519513 15.43877459 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71399729 6.69490950 13.17730181 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64364934 9.19223538 13.86149642 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79904820 8.39877314 12.17158383 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.00126649 5.24915254 15.93638577 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62620311 1.97805652 13.04567784 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97901300 4.19247721 13.73201960 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.86228554 4.26134880 12.05229993 7.36774671 0.96360343 8.43014304 6.47260873 1.05982684 15.30226009 4.92636561 1.82553998 7.91693019 3.79698635 1.47596104 15.50199418 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.14000181 7.01341303 13.73504154 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.57950016 9.54786817 13.94313064 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72780935 8.83501426 12.16386395 7.53745096 6.07474385 8.42896346 6.53347175 5.67768922 15.32650586 5.04256984 6.65375729 7.83013907 4.19148758 5.82360953 15.77537084 5.36382798 3.42338571 16.28858908 5.24218350 2.64112875 13.65513956 8.13542763 7.62997016 16.39176435 1.17782003 3.58795919 15.77453096 1.77030031 6.33455558 14.79623509 6.57018610 5.12939446 17.87104569 4.29079633 5.64151402 18.07389332 0.97890211 1.10553276 2.51756731 1.91994071 2.91559360 1.70414444 0.90862802 5.97807435 2.57133290 2.02044314 7.69333260 1.66475431 5.74586954 0.83143264 2.53577788 6.68856878 2.58670633 1.68167425 5.74850353 5.70069176 2.54215044 6.74205252 7.43678629 1.66582097 5.96552279 2.21225385 13.13788591 0.76010471 0.14087792 14.49936468 7.53893288 8.39174388 16.28766556 1.45118338 2.64826179 15.78655592 1.26209836 5.94387432 15.52937950 7.52688315 5.14577437 17.65456901 4.90135203 6.08593832 18.67869364 3.72234213 6.26186676 17.55195132 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 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 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4227346E+04 (-0.2387638E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -76286.00377745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24886410 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00939954 eigenvalues EBANDS = -1937.87286589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.34566132 eV energy without entropy = 4227.33626178 energy(sigma->0) = 4227.34252814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4655794E+04 (-0.4559526E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -76286.00377745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24886410 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02171872 eigenvalues EBANDS = -6593.67965970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.44881332 eV energy without entropy = -428.47053203 energy(sigma->0) = -428.45605289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140093E+03 (-0.5117460E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -76286.00377745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24886410 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05285810 eigenvalues EBANDS = -7107.72006141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.45807563 eV energy without entropy = -942.51093374 energy(sigma->0) = -942.47569500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1233181E+02 (-0.1228449E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -76286.00377745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24886410 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05472210 eigenvalues EBANDS = -7120.05373553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.78988576 eV energy without entropy = -954.84460786 energy(sigma->0) = -954.80812646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4062962E+00 (-0.4057596E+00) number of electron 559.9999901 magnetization augmentation part 51.8852186 magnetization Broyden mixing: rms(total) = 0.81116E+01 rms(broyden)= 0.81060E+01 rms(prec ) = 0.84237E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -76286.00377745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24886410 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05375191 eigenvalues EBANDS = -7120.45906158 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.19618200 eV energy without entropy = -955.24993391 energy(sigma->0) = -955.21409930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079905E+03 (-0.4697433E+02) number of electron 559.9999914 magnetization augmentation part 42.2522549 magnetization Broyden mixing: rms(total) = 0.37470E+01 rms(broyden)= 0.37447E+01 rms(prec ) = 0.37805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -77604.10720301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98562673 PAW double counting = 45833.71758390 -45437.04323861 entropy T*S EENTRO = 0.07168429 eigenvalues EBANDS = -5754.45146397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20571506 eV energy without entropy = -847.27739935 energy(sigma->0) = -847.22960982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.5164171E+00 (-0.1470427E+01) number of electron 559.9999915 magnetization augmentation part 41.5608782 magnetization Broyden mixing: rms(total) = 0.14637E+01 rms(broyden)= 0.14635E+01 rms(prec ) = 0.14939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 1.2752 1.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -77821.55867075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12107217 PAW double counting = 65345.18500039 -64948.18537049 entropy T*S EENTRO = 0.09313902 eigenvalues EBANDS = -5547.96576395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68929800 eV energy without entropy = -846.78243703 energy(sigma->0) = -846.72034434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.3616560E+00 (-0.1500808E+00) number of electron 559.9999912 magnetization augmentation part 41.7764975 magnetization Broyden mixing: rms(total) = 0.61325E+00 rms(broyden)= 0.61320E+00 rms(prec ) = 0.63191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 1.0623 1.0623 2.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -77934.19270367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.99858441 PAW double counting = 75245.01942269 -74848.04220016 entropy T*S EENTRO = 0.01801572 eigenvalues EBANDS = -5438.75005663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.32764204 eV energy without entropy = -846.34565776 energy(sigma->0) = -846.33364728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9182396E-01 (-0.6115299E-01) number of electron 559.9999913 magnetization augmentation part 41.7225384 magnetization Broyden mixing: rms(total) = 0.11137E+00 rms(broyden)= 0.11133E+00 rms(prec ) = 0.12565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.4908 1.2830 0.9869 1.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78060.04287501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.35863068 PAW double counting = 82632.34560746 -82235.89640668 entropy T*S EENTRO = 0.01960662 eigenvalues EBANDS = -5317.64167674 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23581808 eV energy without entropy = -846.25542470 energy(sigma->0) = -846.24235362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1368489E-01 (-0.1472922E-01) number of electron 559.9999914 magnetization augmentation part 41.6649459 magnetization Broyden mixing: rms(total) = 0.79642E-01 rms(broyden)= 0.79508E-01 rms(prec ) = 0.90429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.5291 1.4298 0.9080 0.9080 1.0011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78097.83891566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45349140 PAW double counting = 82822.23289530 -82425.81346669 entropy T*S EENTRO = 0.04216184 eigenvalues EBANDS = -5280.91959499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22213319 eV energy without entropy = -846.26429503 energy(sigma->0) = -846.23618714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1312322E-01 (-0.2268553E-02) number of electron 559.9999913 magnetization augmentation part 41.6838617 magnetization Broyden mixing: rms(total) = 0.55726E-01 rms(broyden)= 0.55603E-01 rms(prec ) = 0.66925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 2.4392 1.8566 1.0355 1.0355 1.0402 1.0402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78111.66937033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56140838 PAW double counting = 82637.37924832 -82240.87132217 entropy T*S EENTRO = 0.06215132 eigenvalues EBANDS = -5267.29242111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20900997 eV energy without entropy = -846.27116130 energy(sigma->0) = -846.22972708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4542 total energy-change (2. order) : 0.7918302E-03 (-0.2121002E-02) number of electron 559.9999912 magnetization augmentation part 41.6692249 magnetization Broyden mixing: rms(total) = 0.91786E-01 rms(broyden)= 0.91321E-01 rms(prec ) = 0.10337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2433 2.5083 1.7858 1.0207 1.0027 1.0444 1.0444 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78131.51218471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76483038 PAW double counting = 82299.24966556 -81902.71054352 entropy T*S EENTRO = 0.06865589 eigenvalues EBANDS = -5247.68993735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20821814 eV energy without entropy = -846.27687404 energy(sigma->0) = -846.23110344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.1078095E-01 (-0.1714055E-02) number of electron 559.9999912 magnetization augmentation part 41.6714285 magnetization Broyden mixing: rms(total) = 0.41845E-01 rms(broyden)= 0.41690E-01 rms(prec ) = 0.51417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 2.5105 1.9734 1.0669 1.0669 1.0106 1.0106 0.4565 0.4565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78133.32714454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78409692 PAW double counting = 82319.64987590 -81923.09603777 entropy T*S EENTRO = 0.07393590 eigenvalues EBANDS = -5245.90345921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19743720 eV energy without entropy = -846.27137309 energy(sigma->0) = -846.22208250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3611174E-02 (-0.4863952E-03) number of electron 559.9999912 magnetization augmentation part 41.6741614 magnetization Broyden mixing: rms(total) = 0.38463E-01 rms(broyden)= 0.38362E-01 rms(prec ) = 0.51841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 2.4267 2.4267 1.0344 1.0344 0.9882 0.9882 0.6072 0.6072 0.2985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78139.50225477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80573928 PAW double counting = 82263.38902712 -81866.80956394 entropy T*S EENTRO = 0.08900391 eigenvalues EBANDS = -5239.78707323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19382602 eV energy without entropy = -846.28282994 energy(sigma->0) = -846.22349399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) : 0.5497765E-02 (-0.2511013E-03) number of electron 559.9999912 magnetization augmentation part 41.6757736 magnetization Broyden mixing: rms(total) = 0.43017E-01 rms(broyden)= 0.42953E-01 rms(prec ) = 0.60945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 2.4520 2.4520 1.0224 1.0224 1.0384 1.0384 0.6083 0.6083 0.3337 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78142.14230476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81779926 PAW double counting = 82221.83234493 -81825.24045993 entropy T*S EENTRO = 0.10343251 eigenvalues EBANDS = -5237.18043586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18832826 eV energy without entropy = -846.29176077 energy(sigma->0) = -846.22280576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.4272063E-02 (-0.3369619E-03) number of electron 559.9999913 magnetization augmentation part 41.6773620 magnetization Broyden mixing: rms(total) = 0.35533E-01 rms(broyden)= 0.35417E-01 rms(prec ) = 0.47934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 2.5969 2.5969 0.6775 1.0925 1.0925 1.0628 1.0628 0.8096 0.8096 0.4042 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78145.37791025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82968703 PAW double counting = 82184.36683273 -81787.76040950 entropy T*S EENTRO = 0.08623557 eigenvalues EBANDS = -5233.95833150 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19260032 eV energy without entropy = -846.27883589 energy(sigma->0) = -846.22134551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) :-0.2439159E-02 (-0.4538226E-03) number of electron 559.9999912 magnetization augmentation part 41.6798560 magnetization Broyden mixing: rms(total) = 0.21090E-01 rms(broyden)= 0.20888E-01 rms(prec ) = 0.29035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 2.7172 2.5107 0.7465 1.0797 1.0797 1.0745 1.0745 0.9199 0.9199 0.5032 0.5032 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78155.52465010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87347557 PAW double counting = 82140.38035226 -81743.74880540 entropy T*S EENTRO = 0.07361145 eigenvalues EBANDS = -5223.87031886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19503948 eV energy without entropy = -846.26865093 energy(sigma->0) = -846.21957663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.2676804E-02 (-0.3766339E-03) number of electron 559.9999913 magnetization augmentation part 41.6798229 magnetization Broyden mixing: rms(total) = 0.16091E-01 rms(broyden)= 0.16028E-01 rms(prec ) = 0.21868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 3.0292 2.5448 0.7741 1.1771 1.1771 1.1358 1.1358 0.8575 0.8575 0.7882 0.7882 0.4358 0.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78161.55931654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90720807 PAW double counting = 82153.03776114 -81756.40301783 entropy T*S EENTRO = 0.06658020 eigenvalues EBANDS = -5217.86822692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19771629 eV energy without entropy = -846.26429648 energy(sigma->0) = -846.21990968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2525020E-02 (-0.8047705E-04) number of electron 559.9999912 magnetization augmentation part 41.6795445 magnetization Broyden mixing: rms(total) = 0.16668E-01 rms(broyden)= 0.16649E-01 rms(prec ) = 0.20725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2030 3.0699 2.5326 0.7795 1.5900 1.5900 1.1683 1.1683 0.9419 0.9419 0.8513 0.8513 0.6167 0.4500 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78169.31754890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93722185 PAW double counting = 82128.01911674 -81731.37344723 entropy T*S EENTRO = 0.06205850 eigenvalues EBANDS = -5210.14893787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20024131 eV energy without entropy = -846.26229980 energy(sigma->0) = -846.22092747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4101 total energy-change (2. order) :-0.4563355E-02 (-0.1290151E-03) number of electron 559.9999913 magnetization augmentation part 41.6786627 magnetization Broyden mixing: rms(total) = 0.10819E-01 rms(broyden)= 0.10652E-01 rms(prec ) = 0.13140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 3.4458 2.5351 0.7804 1.4540 1.4540 1.3068 1.3068 1.0395 1.0395 0.9145 0.8569 0.8569 0.5684 0.4535 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78178.10319900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95710542 PAW double counting = 82186.23586530 -81789.59262184 entropy T*S EENTRO = 0.05825978 eigenvalues EBANDS = -5201.38150992 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20480466 eV energy without entropy = -846.26306444 energy(sigma->0) = -846.22422459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3181624E-02 (-0.2534426E-03) number of electron 559.9999913 magnetization augmentation part 41.6778956 magnetization Broyden mixing: rms(total) = 0.11315E-01 rms(broyden)= 0.11301E-01 rms(prec ) = 0.13217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 3.6116 2.5433 0.7807 1.4886 1.4886 1.5851 1.1991 1.0770 1.0770 0.9366 0.8806 0.8806 0.5564 0.5564 0.4473 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78183.74959089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97534020 PAW double counting = 82194.84685364 -81798.20402270 entropy T*S EENTRO = 0.05713877 eigenvalues EBANDS = -5195.75500091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20798629 eV energy without entropy = -846.26512505 energy(sigma->0) = -846.22703254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1308261E-02 (-0.1241242E-03) number of electron 559.9999913 magnetization augmentation part 41.6779005 magnetization Broyden mixing: rms(total) = 0.11149E-01 rms(broyden)= 0.11146E-01 rms(prec ) = 0.12829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2282 3.8686 2.5807 0.7809 1.8002 1.6694 1.6694 1.1200 0.9939 0.9939 0.9222 0.8415 0.8415 0.7424 0.7424 0.5693 0.4523 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78185.63236211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97787471 PAW double counting = 82193.73529400 -81797.09350350 entropy T*S EENTRO = 0.05634772 eigenvalues EBANDS = -5193.87424098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20929455 eV energy without entropy = -846.26564227 energy(sigma->0) = -846.22807712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) :-0.1485289E-02 (-0.1541966E-04) number of electron 559.9999913 magnetization augmentation part 41.6778846 magnetization Broyden mixing: rms(total) = 0.99366E-02 rms(broyden)= 0.99348E-02 rms(prec ) = 0.11687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 4.7701 2.7128 2.3836 2.3836 0.7811 1.0359 1.0359 1.0875 1.0875 1.1533 1.1533 0.9541 0.8066 0.8066 0.7964 0.5972 0.4512 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.00446109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97968980 PAW double counting = 82196.29237177 -81799.65119130 entropy T*S EENTRO = 0.05553936 eigenvalues EBANDS = -5191.50402397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21077984 eV energy without entropy = -846.26631920 energy(sigma->0) = -846.22929296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4407 total energy-change (2. order) :-0.2690818E-02 (-0.6265765E-04) number of electron 559.9999913 magnetization augmentation part 41.6776304 magnetization Broyden mixing: rms(total) = 0.10581E-01 rms(broyden)= 0.10576E-01 rms(prec ) = 0.13107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 5.1067 2.6143 2.5468 2.5468 0.7811 1.1885 1.1885 1.0373 1.0373 1.0922 1.0922 0.8299 0.8299 0.7642 0.7642 0.5988 0.2911 0.4509 0.4509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78191.19371941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98185873 PAW double counting = 82200.24096171 -81803.60303659 entropy T*S EENTRO = 0.05442690 eigenvalues EBANDS = -5188.31525760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21347065 eV energy without entropy = -846.26789755 energy(sigma->0) = -846.23161295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.7673510E-03 (-0.1388767E-03) number of electron 559.9999912 magnetization augmentation part 41.6774958 magnetization Broyden mixing: rms(total) = 0.12908E-01 rms(broyden)= 0.12907E-01 rms(prec ) = 0.15834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3001 5.3402 2.7340 2.4377 2.4377 0.7811 1.2175 1.2175 1.0135 1.0135 1.0688 1.0688 0.8466 0.8466 0.8240 0.8240 0.6288 0.6069 0.4512 0.2911 0.3530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78191.64086630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98319025 PAW double counting = 82197.91157286 -81801.27355994 entropy T*S EENTRO = 0.05431697 eigenvalues EBANDS = -5187.87018745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21423800 eV energy without entropy = -846.26855497 energy(sigma->0) = -846.23234366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.5430098E-05 (-0.4695073E-04) number of electron 559.9999912 magnetization augmentation part 41.6774492 magnetization Broyden mixing: rms(total) = 0.14518E-01 rms(broyden)= 0.14518E-01 rms(prec ) = 0.17229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 5.3158 2.7124 2.4084 2.4084 0.7811 1.2279 1.2279 1.0250 1.0250 1.0615 1.0615 0.8661 0.8661 0.7821 0.7821 0.5890 0.5890 0.4512 0.2911 0.3639 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78191.70625474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98409934 PAW double counting = 82199.54109156 -81802.90420363 entropy T*S EENTRO = 0.05428473 eigenvalues EBANDS = -5187.80454545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21423257 eV energy without entropy = -846.26851731 energy(sigma->0) = -846.23232748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) : 0.9403567E-04 (-0.1012600E-05) number of electron 559.9999912 magnetization augmentation part 41.6774174 magnetization Broyden mixing: rms(total) = 0.14549E-01 rms(broyden)= 0.14549E-01 rms(prec ) = 0.17217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 5.2941 2.7163 2.3967 2.3967 0.7811 0.8953 0.8953 1.2377 1.2377 1.0270 1.0270 1.0608 1.0608 0.8576 0.8576 0.7909 0.7909 0.6499 0.5992 0.4512 0.2911 0.2694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78191.66805601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98451422 PAW double counting = 82199.43755409 -81802.80064272 entropy T*S EENTRO = 0.05430602 eigenvalues EBANDS = -5187.84310975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21413854 eV energy without entropy = -846.26844456 energy(sigma->0) = -846.23224055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1357158E-03 (-0.3300489E-06) number of electron 559.9999912 magnetization augmentation part 41.6774195 magnetization Broyden mixing: rms(total) = 0.14348E-01 rms(broyden)= 0.14348E-01 rms(prec ) = 0.16965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 5.6158 3.6001 2.7457 2.2217 2.2217 0.7811 1.0613 1.0613 1.3156 1.3156 0.9738 0.9738 1.0596 1.0596 0.8548 0.8548 0.7886 0.7886 0.6961 0.5958 0.4512 0.2911 0.3493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78191.62813881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98459611 PAW double counting = 82199.82422891 -81803.18747994 entropy T*S EENTRO = 0.05430880 eigenvalues EBANDS = -5187.88281350 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21400282 eV energy without entropy = -846.26831162 energy(sigma->0) = -846.23210576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4641 total energy-change (2. order) : 0.2492573E-02 (-0.1806252E-03) number of electron 559.9999912 magnetization augmentation part 41.6774799 magnetization Broyden mixing: rms(total) = 0.17074E-01 rms(broyden)= 0.17066E-01 rms(prec ) = 0.18455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 5.6163 3.6112 2.7448 2.2185 2.2185 0.7811 1.3179 1.3179 1.0486 1.0486 0.9744 0.9744 1.0599 1.0599 0.8545 0.8545 0.7893 0.7893 0.6935 0.5961 0.4512 0.2911 0.3478 0.0332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78190.37302038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98894719 PAW double counting = 82208.96824237 -81812.33406245 entropy T*S EENTRO = 0.05668723 eigenvalues EBANDS = -5189.13959983 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21151025 eV energy without entropy = -846.26819748 energy(sigma->0) = -846.23040599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3441576E-03 (-0.3208308E-03) number of electron 559.9999912 magnetization augmentation part 41.6771924 magnetization Broyden mixing: rms(total) = 0.18178E-01 rms(broyden)= 0.18176E-01 rms(prec ) = 0.19409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2942 5.6798 4.0976 2.7350 2.2426 2.2426 0.7811 1.3089 1.3089 1.0233 1.0233 0.9948 0.9948 1.0621 1.0621 0.8608 0.8608 0.7788 0.7788 0.6909 0.5963 0.4512 0.2911 0.3418 0.0738 0.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78190.38502348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98889663 PAW double counting = 82208.88956522 -81812.25537933 entropy T*S EENTRO = 0.05665074 eigenvalues EBANDS = -5189.12785979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21185441 eV energy without entropy = -846.26850515 energy(sigma->0) = -846.23073799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.4555353E-04 (-0.6260232E-05) number of electron 559.9999912 magnetization augmentation part 41.6770961 magnetization Broyden mixing: rms(total) = 0.19262E-01 rms(broyden)= 0.19261E-01 rms(prec ) = 0.20515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 5.6819 4.0880 2.7233 2.2662 2.2662 0.7811 1.3129 1.3129 1.0607 1.0607 0.9912 0.9912 1.0612 1.0612 0.8511 0.8511 0.7862 0.7862 0.6853 0.5975 0.4512 0.2834 0.2911 0.3223 0.3223 0.0453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78190.33555774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99047242 PAW double counting = 82209.94087694 -81813.30721714 entropy T*S EENTRO = 0.05730165 eigenvalues EBANDS = -5189.17898058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21180885 eV energy without entropy = -846.26911050 energy(sigma->0) = -846.23090940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.9767526E-04 (-0.4680978E-05) number of electron 559.9999912 magnetization augmentation part 41.6770773 magnetization Broyden mixing: rms(total) = 0.20260E-01 rms(broyden)= 0.20260E-01 rms(prec ) = 0.21530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 5.6841 3.5203 2.7240 2.2719 2.2719 1.1087 0.7811 1.3161 1.3161 1.1156 1.1156 0.9920 0.9920 1.0618 1.0618 0.8576 0.8576 0.7716 0.7716 0.6963 0.5963 0.4512 0.2911 0.4755 0.4755 0.3595 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78190.36810120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98995149 PAW double counting = 82209.21624368 -81812.58244183 entropy T*S EENTRO = 0.05700886 eigenvalues EBANDS = -5189.14586314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21190653 eV energy without entropy = -846.26891539 energy(sigma->0) = -846.23090948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.1980734E-03 (-0.3779463E-05) number of electron 559.9999912 magnetization augmentation part 41.6770938 magnetization Broyden mixing: rms(total) = 0.20606E-01 rms(broyden)= 0.20606E-01 rms(prec ) = 0.21901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 5.8343 5.2433 2.7369 2.4067 1.9241 0.7811 1.1471 1.1471 1.3550 1.3550 1.0560 1.0560 1.0005 1.0005 1.0676 1.0676 0.8598 0.8598 0.7430 0.7430 0.7336 0.5995 0.5995 0.5931 0.4513 0.2911 0.3644 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78190.51223708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98886816 PAW double counting = 82208.74425297 -81812.11022004 entropy T*S EENTRO = 0.05626965 eigenvalues EBANDS = -5189.00033385 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21210460 eV energy without entropy = -846.26837425 energy(sigma->0) = -846.23086115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3876 total energy-change (2. order) : 0.7287592E-03 (-0.2305023E-04) number of electron 559.9999912 magnetization augmentation part 41.6770654 magnetization Broyden mixing: rms(total) = 0.18930E-01 rms(broyden)= 0.18928E-01 rms(prec ) = 0.20258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 5.8385 5.4161 2.7365 2.4113 1.9085 0.7811 1.1978 1.1978 1.3602 1.3602 1.0588 1.0588 1.0021 1.0021 1.0672 1.0672 0.8601 0.8601 0.7454 0.7454 0.7352 0.5930 0.5932 0.5932 0.4512 0.2911 0.3640 0.0446 0.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78190.05482671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99239365 PAW double counting = 82212.53931726 -81815.90616911 entropy T*S EENTRO = 0.05960688 eigenvalues EBANDS = -5189.46299341 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21137584 eV energy without entropy = -846.27098273 energy(sigma->0) = -846.23124480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.6630475E-04 (-0.5161010E-04) number of electron 559.9999912 magnetization augmentation part 41.6767496 magnetization Broyden mixing: rms(total) = 0.18497E-01 rms(broyden)= 0.18496E-01 rms(prec ) = 0.19794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 5.7753 5.8855 2.7221 2.4141 1.8633 1.2605 1.2605 0.7811 1.3888 1.3888 1.0835 1.0835 0.9946 0.9946 1.0667 1.0667 0.8564 0.8564 0.7569 0.7569 0.7281 0.5938 0.5684 0.5684 0.4512 0.2911 0.3636 0.0446 0.2551 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.96868715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99285122 PAW double counting = 82213.02415723 -81816.39114755 entropy T*S EENTRO = 0.06042514 eigenvalues EBANDS = -5189.55020404 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21130954 eV energy without entropy = -846.27173468 energy(sigma->0) = -846.23145125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) : 0.2037787E-03 (-0.1312191E-05) number of electron 559.9999912 magnetization augmentation part 41.6767678 magnetization Broyden mixing: rms(total) = 0.19142E-01 rms(broyden)= 0.19141E-01 rms(prec ) = 0.20591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2779 5.8944 5.5780 2.7299 2.4127 1.3418 1.3418 1.9052 0.7811 0.8454 1.3672 1.3672 1.0902 1.0902 0.9977 0.9977 1.0626 1.0626 0.8612 0.8612 0.7826 0.7826 0.7365 0.6342 0.6342 0.5962 0.4513 0.4971 0.2911 0.3671 0.0446 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.76132403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99297706 PAW double counting = 82213.45290580 -81816.81981423 entropy T*S EENTRO = 0.06216051 eigenvalues EBANDS = -5189.75930648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21110576 eV energy without entropy = -846.27326627 energy(sigma->0) = -846.23182593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.6816016E-04 (-0.2560893E-04) number of electron 559.9999912 magnetization augmentation part 41.6765812 magnetization Broyden mixing: rms(total) = 0.19405E-01 rms(broyden)= 0.19405E-01 rms(prec ) = 0.20786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 5.8926 5.6486 2.7266 2.4132 1.3406 1.3406 1.9153 0.7811 1.3655 1.3655 1.0865 1.0865 0.7095 1.0001 1.0001 1.0622 1.0622 0.8612 0.8612 0.7832 0.7832 0.7369 0.6367 0.6367 0.5964 0.4513 0.5039 0.2911 0.3669 0.0988 0.0446 0.2084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.85959217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99438819 PAW double counting = 82213.92171373 -81817.28919804 entropy T*S EENTRO = 0.06194556 eigenvalues EBANDS = -5189.66172680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21117392 eV energy without entropy = -846.27311948 energy(sigma->0) = -846.23182244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.1058470E-03 ( 0.3922055E-07) number of electron 559.9999912 magnetization augmentation part 41.6765564 magnetization Broyden mixing: rms(total) = 0.19281E-01 rms(broyden)= 0.19281E-01 rms(prec ) = 0.20587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 6.0807 4.2567 4.2567 2.6394 2.4215 1.5134 1.5134 0.7811 1.9086 1.4979 1.4979 1.2632 1.2632 0.9878 0.9878 1.0592 1.0592 0.7722 0.7722 0.8603 0.8603 0.7909 0.7909 0.6387 0.6387 0.7137 0.6099 0.5735 0.4513 0.2911 0.3662 0.0446 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.96083305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99451781 PAW double counting = 82213.88561962 -81817.25323992 entropy T*S EENTRO = 0.06110569 eigenvalues EBANDS = -5189.55974552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21127977 eV energy without entropy = -846.27238546 energy(sigma->0) = -846.23164833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 4650 total energy-change (2. order) :-0.1895243E-02 ( 0.3525132E-04) number of electron 559.9999912 magnetization augmentation part 41.6761335 magnetization Broyden mixing: rms(total) = 0.19238E-01 rms(broyden)= 0.19226E-01 rms(prec ) = 0.20702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 6.0344 4.4904 4.4904 2.6006 2.4310 1.5302 1.5302 1.9720 0.7811 1.4915 1.4915 1.2780 1.2780 1.0646 1.0646 0.9907 0.9907 0.7744 0.7744 0.8656 0.8656 0.7890 0.7890 0.6410 0.6410 0.7017 0.6121 0.5736 0.4513 0.2911 0.3662 0.0446 0.1647 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78191.97972039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99813260 PAW double counting = 82214.96578916 -81818.33635258 entropy T*S EENTRO = 0.05466287 eigenvalues EBANDS = -5187.53698228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21317501 eV energy without entropy = -846.26783788 energy(sigma->0) = -846.23139597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 4515 total energy-change (2. order) :-0.4658257E-02 (-0.4754527E-03) number of electron 559.9999912 magnetization augmentation part 41.6755462 magnetization Broyden mixing: rms(total) = 0.20860E-01 rms(broyden)= 0.20852E-01 rms(prec ) = 0.24564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2954 6.1899 3.6661 3.6661 2.5958 2.3047 2.3047 1.5928 1.5928 0.7811 0.9056 1.5114 1.5114 1.2859 1.2859 1.0764 1.0764 0.9862 0.9862 0.7934 0.7934 0.8806 0.8806 0.7525 0.7525 0.6523 0.6523 0.6471 0.6471 0.6267 0.5894 0.4513 0.2911 0.3661 0.0446 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78194.18322259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00101840 PAW double counting = 82214.78246112 -81818.15559165 entropy T*S EENTRO = 0.05387144 eigenvalues EBANDS = -5185.33766558 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21783327 eV energy without entropy = -846.27170471 energy(sigma->0) = -846.23579041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1866471E-02 (-0.3712047E-03) number of electron 559.9999912 magnetization augmentation part 41.6757814 magnetization Broyden mixing: rms(total) = 0.20365E-01 rms(broyden)= 0.20362E-01 rms(prec ) = 0.23235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 6.3562 5.4946 2.5705 2.5311 2.5311 1.7954 1.7954 1.6063 1.6063 0.7811 1.3882 1.3882 1.2932 1.2932 1.0916 1.0916 0.9582 0.9582 0.8047 0.8047 0.9022 0.9022 0.7662 0.7662 0.7226 0.6223 0.6223 0.5926 0.5280 0.5280 0.4513 0.2911 0.0446 0.3668 0.3897 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78193.36542026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00207289 PAW double counting = 82216.39277397 -81819.76576892 entropy T*S EENTRO = 0.05406769 eigenvalues EBANDS = -5186.15498776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21596680 eV energy without entropy = -846.27003448 energy(sigma->0) = -846.23398936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 4614 total energy-change (2. order) : 0.2184654E-02 (-0.1878986E-03) number of electron 559.9999912 magnetization augmentation part 41.6760823 magnetization Broyden mixing: rms(total) = 0.19217E-01 rms(broyden)= 0.19215E-01 rms(prec ) = 0.21052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 9.3128 6.9725 2.7368 2.7368 2.3319 1.5888 1.5888 1.6933 1.6933 0.7811 1.4190 1.4190 1.2217 1.2217 1.0766 1.0766 0.8486 0.8486 1.0353 1.0353 0.9360 0.9360 0.7203 0.7203 0.7407 0.7407 0.6200 0.6200 0.6552 0.5921 0.4955 0.4955 0.4513 0.2911 0.3661 0.0446 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78192.28150182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00009915 PAW double counting = 82217.06383176 -81820.43577107 entropy T*S EENTRO = 0.05462813 eigenvalues EBANDS = -5187.23636390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21378214 eV energy without entropy = -846.26841027 energy(sigma->0) = -846.23199152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4578 total energy-change (2. order) : 0.3257046E-02 (-0.6448714E-03) number of electron 559.9999912 magnetization augmentation part 41.6762861 magnetization Broyden mixing: rms(total) = 0.24095E-01 rms(broyden)= 0.24033E-01 rms(prec ) = 0.27699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 10.2355 7.2041 2.8242 2.8242 2.3948 1.7279 1.7279 1.5459 1.5459 0.7811 1.4424 1.4424 1.1095 1.1095 1.1220 1.1220 0.9581 0.9581 1.0385 1.0385 0.8766 0.8766 0.6826 0.6826 0.7637 0.7637 0.5461 0.5461 0.7021 0.5960 0.5776 0.5776 0.4513 0.2911 0.0446 0.3659 0.1993 0.3549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.86060460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00007192 PAW double counting = 82225.64712589 -81829.01882761 entropy T*S EENTRO = 0.07270988 eigenvalues EBANDS = -5189.67229617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21052510 eV energy without entropy = -846.28323497 energy(sigma->0) = -846.23476172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.2692505E-02 (-0.1132991E-02) number of electron 559.9999912 magnetization augmentation part 41.6752429 magnetization Broyden mixing: rms(total) = 0.35257E-01 rms(broyden)= 0.35173E-01 rms(prec ) = 0.44615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 9.6056 7.2227 2.7811 2.7811 2.3933 1.7209 1.7209 1.5471 1.5471 0.7811 1.4117 1.4117 1.1821 1.1821 1.0735 1.0735 0.9895 0.9895 1.1338 1.0071 0.8619 0.8619 0.1489 0.7626 0.7626 0.6566 0.6566 0.7321 0.5627 0.5627 0.5938 0.5819 0.5819 0.2911 0.4513 0.4699 0.3662 0.0446 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.16226306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00108375 PAW double counting = 82227.84595004 -81831.21769958 entropy T*S EENTRO = 0.09121529 eigenvalues EBANDS = -5190.38741463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20783259 eV energy without entropy = -846.29904788 energy(sigma->0) = -846.23823769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2245709E-02 (-0.2667557E-03) number of electron 559.9999912 magnetization augmentation part 41.6754843 magnetization Broyden mixing: rms(total) = 0.31693E-01 rms(broyden)= 0.31681E-01 rms(prec ) = 0.36789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 10.4361 7.2482 2.7338 2.7338 2.4582 1.7185 1.7185 1.4983 1.4983 0.7811 1.4679 1.4679 1.2608 1.0604 1.0604 1.1287 1.1287 1.0023 1.0023 0.2500 0.9892 0.8580 0.8580 0.6509 0.6509 0.7627 0.7627 0.7399 0.5608 0.5608 0.5952 0.5662 0.5662 0.4513 0.2911 0.4906 0.3662 0.0446 0.2062 0.1992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.56377689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00074425 PAW double counting = 82227.17698474 -81830.54849522 entropy T*S EENTRO = 0.08047141 eigenvalues EBANDS = -5189.97730219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21007830 eV energy without entropy = -846.29054971 energy(sigma->0) = -846.23690210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 4560 total energy-change (2. order) : 0.5687457E-02 ( 0.1871860E-03) number of electron 559.9999912 magnetization augmentation part 41.6752279 magnetization Broyden mixing: rms(total) = 0.43111E-01 rms(broyden)= 0.43044E-01 rms(prec ) = 0.56777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 10.3781 7.2276 2.7554 2.7554 2.3706 1.7205 1.7205 1.5141 1.5141 0.7811 1.4572 1.4572 1.4437 1.0562 1.0562 1.1030 1.1030 0.9951 0.9951 0.9498 0.8595 0.8595 0.2188 0.2188 0.6534 0.6534 0.7579 0.7579 0.7433 0.5648 0.5648 0.5949 0.5772 0.5772 0.4513 0.5040 0.2911 0.3662 0.0446 0.1993 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.65369536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99971229 PAW double counting = 82229.85896721 -81833.23011822 entropy T*S EENTRO = 0.10211093 eigenvalues EBANDS = -5190.90266329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20439084 eV energy without entropy = -846.30650177 energy(sigma->0) = -846.23842782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.5058214E-03 (-0.8224225E-04) number of electron 559.9999912 magnetization augmentation part 41.6752010 magnetization Broyden mixing: rms(total) = 0.43549E-01 rms(broyden)= 0.43546E-01 rms(prec ) = 0.57067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 10.0491 7.2535 2.7882 2.7882 2.2926 1.7200 1.7200 1.5202 1.5202 0.7811 1.4468 1.4468 1.5062 1.0536 1.0536 1.1113 1.1113 0.9909 0.9909 0.8658 0.8658 0.9226 0.7648 0.7648 0.7602 0.6552 0.6552 0.2287 0.5639 0.5639 0.1867 0.1867 0.5950 0.5677 0.5677 0.4513 0.5141 0.2911 0.3661 0.0446 0.1993 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.65371416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99988846 PAW double counting = 82229.84540968 -81833.21660292 entropy T*S EENTRO = 0.10245664 eigenvalues EBANDS = -5190.90261833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20388502 eV energy without entropy = -846.30634166 energy(sigma->0) = -846.23803723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2229 total energy-change (2. order) :-0.1459972E-02 ( 0.2520628E-05) number of electron 559.9999912 magnetization augmentation part 41.6752616 magnetization Broyden mixing: rms(total) = 0.40693E-01 rms(broyden)= 0.40691E-01 rms(prec ) = 0.52421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 9.9942 7.2521 2.7903 2.7903 2.3218 1.7199 1.7199 1.5167 1.5167 0.7811 1.4486 1.4486 1.4798 1.0523 1.0523 1.1118 1.1118 0.9963 0.9963 0.8655 0.8655 0.9326 0.3008 0.7605 0.7605 0.7603 0.6539 0.6539 0.5630 0.5630 0.2217 0.2217 0.5946 0.5662 0.5662 0.4513 0.5072 0.2911 0.3662 0.0446 0.1009 0.2554 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.83561230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99996874 PAW double counting = 82229.83695304 -81833.20819658 entropy T*S EENTRO = 0.09789356 eigenvalues EBANDS = -5190.71764706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20534499 eV energy without entropy = -846.30323855 energy(sigma->0) = -846.23797618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 3318 total energy-change (2. order) :-0.1417293E-02 (-0.4670198E-05) number of electron 559.9999912 magnetization augmentation part 41.6753263 magnetization Broyden mixing: rms(total) = 0.38348E-01 rms(broyden)= 0.38344E-01 rms(prec ) = 0.48340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 10.5300 7.3143 2.8356 2.8356 2.3379 1.7195 1.7195 1.4665 1.4665 0.7811 1.4678 1.4678 1.4021 1.0402 1.0402 1.1164 1.1164 1.0085 1.0085 0.4966 0.8566 0.8566 0.9004 0.8086 0.7689 0.7689 0.6481 0.6481 0.5773 0.5773 0.3570 0.3570 0.5954 0.5781 0.5781 0.5251 0.4513 0.2918 0.2918 0.2911 0.3661 0.0446 0.1993 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78189.00551027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00016055 PAW double counting = 82229.63428250 -81833.00561728 entropy T*S EENTRO = 0.09355594 eigenvalues EBANDS = -5190.54492933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20676229 eV energy without entropy = -846.30031823 energy(sigma->0) = -846.23794760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 3705 total energy-change (2. order) : 0.4584679E-02 ( 0.3725498E-04) number of electron 559.9999912 magnetization augmentation part 41.6751752 magnetization Broyden mixing: rms(total) = 0.46460E-01 rms(broyden)= 0.46440E-01 rms(prec ) = 0.61403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 9.4875 7.4610 2.8787 2.7789 1.5038 1.5038 1.5898 1.5898 0.7181 1.5403 1.5403 1.1690 1.1690 0.4443 0.9076 0.9076 1.0472 1.0472 1.0648 1.0648 0.2807 0.2807 0.5738 0.5738 0.8588 0.8588 0.7641 0.7641 0.0451 0.5470 0.5470 0.6527 0.6145 0.6145 0.2125 0.4245 0.4245 0.5490 0.2784 0.3281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.43101783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99912139 PAW double counting = 82230.67962181 -81834.05019325 entropy T*S EENTRO = 0.10670273 eigenvalues EBANDS = -5191.12770807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20217761 eV energy without entropy = -846.30888034 energy(sigma->0) = -846.23774519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.1788207E-02 (-0.2271257E-04) number of electron 559.9999912 magnetization augmentation part 41.6752557 magnetization Broyden mixing: rms(total) = 0.47776E-01 rms(broyden)= 0.47773E-01 rms(prec ) = 0.63172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 8.8183 7.4150 2.8115 2.8115 1.5160 1.5160 0.9150 1.5314 1.5314 1.3275 1.3275 1.5444 1.5444 0.3911 1.0740 1.0740 0.9533 0.9533 1.0120 1.0120 0.2799 0.2799 0.7593 0.7593 0.8431 0.8431 0.5690 0.5690 0.0459 0.6827 0.6331 0.6331 0.5360 0.5360 0.2213 0.2213 0.4281 0.4281 0.3012 0.3159 0.4948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.21302818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99795942 PAW double counting = 82234.20084382 -81837.57069987 entropy T*S EENTRO = 0.10926598 eigenvalues EBANDS = -5191.34602617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20038940 eV energy without entropy = -846.30965538 energy(sigma->0) = -846.23681139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) :-0.6460002E-02 (-0.1775027E-03) number of electron 559.9999912 magnetization augmentation part 41.6755581 magnetization Broyden mixing: rms(total) = 0.36868E-01 rms(broyden)= 0.36818E-01 rms(prec ) = 0.45593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2505 8.7290 7.3616 2.8267 2.8267 1.6975 1.6975 1.6166 1.6166 1.3544 1.3544 1.5903 1.5903 0.7050 0.7050 1.0775 1.0775 0.9592 0.9592 1.0057 1.0057 0.2814 0.2814 0.8452 0.8452 0.7578 0.7578 0.5682 0.5682 0.0514 0.2657 0.2657 0.5553 0.5553 0.2511 0.2511 0.3748 0.3748 0.6705 0.6019 0.6019 0.5198 0.5198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.97978304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99793220 PAW double counting = 82233.13013400 -81836.49995065 entropy T*S EENTRO = 0.09074419 eigenvalues EBANDS = -5190.56722171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20684940 eV energy without entropy = -846.29759360 energy(sigma->0) = -846.23709747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.1702109E-03 (-0.3753762E-04) number of electron 559.9999912 magnetization augmentation part 41.6757645 magnetization Broyden mixing: rms(total) = 0.37915E-01 rms(broyden)= 0.37915E-01 rms(prec ) = 0.47917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 8.5051 7.3649 1.9205 1.9205 2.8281 2.8281 1.6235 1.6235 1.3469 1.3469 1.5956 1.5956 0.9123 0.9123 1.0840 1.0840 0.9707 0.9707 0.9919 0.9919 0.2941 0.2941 0.0357 0.0278 0.5640 0.5640 0.7659 0.7659 0.8513 0.8513 0.2985 0.2985 0.5607 0.5607 0.2491 0.2491 0.6704 0.6063 0.6063 0.3900 0.3900 0.5183 0.5183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.83389085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99707432 PAW double counting = 82233.76358163 -81837.13302975 entropy T*S EENTRO = 0.09324010 eigenvalues EBANDS = -5190.71495024 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20667919 eV energy without entropy = -846.29991929 energy(sigma->0) = -846.23775923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.7233612E-06 (-0.5367075E-05) number of electron 559.9999912 magnetization augmentation part 41.6757645 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46177.90412461 -Hartree energ DENC = -78188.82956468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99708855 PAW double counting = 82233.72643002 -81837.09588115 entropy T*S EENTRO = 0.09334044 eigenvalues EBANDS = -5190.71938724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20667847 eV energy without entropy = -846.30001891 energy(sigma->0) = -846.23779195 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.1279 2 -90.1643 3 -89.9961 4 -89.9073 5 -89.8219 6 -90.1268 7 -90.1218 8 -90.0038 9 -90.1011 10 -89.6986 11 -89.8877 12 -90.2486 13 -90.1130 14 -90.0962 15 -90.2867 16 -90.1395 17 -90.9627 18 -89.9272 19 -90.2015 20 -90.0935 21 -90.2459 22 -90.0651 23 -90.0267 24 -90.3563 25 -89.9093 26 -90.3798 27 -90.0871 28 -91.0446 29 -90.5226 30 -90.3592 31 -90.4212 32 -75.4163 33 -76.1466 34 -76.0257 35 -75.8293 36 -76.3943 37 -75.9105 38 -76.0200 39 -75.5592 40 -75.9518 41 -76.0638 42 -75.9584 43 -75.4161 44 -76.0404 45 -76.0713 46 -76.0359 47 -76.4893 48 -75.4258 49 -75.7731 50 -75.9848 51 -75.9352 52 -76.3910 53 -76.0299 54 -76.0384 55 -76.0376 56 -75.9466 57 -76.1377 58 -75.9572 59 -76.2146 60 -75.9717 61 -75.9185 62 -76.3293 63 -75.4178 64 -76.3266 65 -76.0059 66 -76.7126 67 -76.4499 68 -76.2516 69 -75.9860 70 -76.3864 71 -75.9548 72 -76.1629 73 -75.9393 74 -76.3559 75 -76.1114 76 -76.4920 77 -76.1318 78 -76.0575 79 -75.4441 80 -75.9220 81 -75.9701 82 -76.2532 83 -76.4487 84 -76.0536 85 -76.0317 86 -76.7304 87 -75.9490 88 -76.3509 89 -75.9308 90 -76.2953 91 -76.0255 92 -75.6889 93 -76.0364 94 -75.6781 95 -76.0678 96 -76.3009 97 -76.0969 98 -76.1492 99 -75.7869 100 -75.3951 101 -77.5985 102 -38.9067 103 -40.6845 104 -38.9530 105 -40.6645 106 -38.9321 107 -40.7272 108 -38.9676 109 -40.7254 110 -40.1809 111 -40.0252 112 -40.3980 113 -40.0141 114 -39.8884 115 -39.5679 116 -41.1435 117 -40.7931 E-fermi : -2.1238 XC(G=0): -6.1341 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.3637 2.00000 2 -22.1704 2.00000 3 -21.7044 2.00000 4 -21.5781 2.00000 5 -21.5094 2.00000 6 -21.4589 2.00000 7 -21.3567 2.00000 8 -21.3250 2.00000 9 -21.3149 2.00000 10 -21.3125 2.00000 11 -21.2882 2.00000 12 -21.2823 2.00000 13 -21.2250 2.00000 14 -21.0924 2.00000 15 -21.0737 2.00000 16 -20.9340 2.00000 17 -20.8950 2.00000 18 -20.8879 2.00000 19 -20.8435 2.00000 20 -20.8176 2.00000 21 -20.8023 2.00000 22 -20.7721 2.00000 23 -20.7301 2.00000 24 -20.6928 2.00000 25 -20.5399 2.00000 26 -20.5289 2.00000 27 -20.4334 2.00000 28 -20.3981 2.00000 29 -20.3490 2.00000 30 -20.3330 2.00000 31 -20.2939 2.00000 32 -20.2821 2.00000 33 -20.2761 2.00000 34 -20.1887 2.00000 35 -20.0895 2.00000 36 -20.0815 2.00000 37 -20.0587 2.00000 38 -20.0466 2.00000 39 -20.0440 2.00000 40 -20.0075 2.00000 41 -19.9260 2.00000 42 -19.9042 2.00000 43 -19.8881 2.00000 44 -19.8673 2.00000 45 -19.8173 2.00000 46 -19.7977 2.00000 47 -19.7881 2.00000 48 -19.7758 2.00000 49 -19.7552 2.00000 50 -19.7425 2.00000 51 -19.7333 2.00000 52 -19.7087 2.00000 53 -19.6949 2.00000 54 -19.6923 2.00000 55 -19.6797 2.00000 56 -19.6693 2.00000 57 -19.6434 2.00000 58 -19.6331 2.00000 59 -19.6278 2.00000 60 -19.6134 2.00000 61 -19.6063 2.00000 62 -19.6014 2.00000 63 -19.5854 2.00000 64 -19.5715 2.00000 65 -19.5408 2.00000 66 -19.5321 2.00000 67 -19.5149 2.00000 68 -19.4613 2.00000 69 -19.2732 2.00000 70 -19.0873 2.00000 71 -11.5480 2.00000 72 -11.1042 2.00000 73 -10.9454 2.00000 74 -10.7897 2.00000 75 -10.7439 2.00000 76 -10.7155 2.00000 77 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12.55728 0.250367 -0.002838 0.232054 6.13485 6.60862 9.02305 -0.051255 -0.083948 0.158193 8.50944 5.88563 7.14719 0.076437 0.035556 0.083848 7.96585 6.42511 15.28531 0.147495 -0.043319 -0.149238 5.86005 8.46696 3.45793 0.028030 0.060067 0.108185 5.72428 9.00627 10.85230 0.315859 -0.677886 0.558150 8.32562 8.27961 5.30484 0.022262 0.001515 -0.063583 8.17113 8.35425 12.77020 -0.004038 -0.160871 0.135631 9.39949 3.78568 15.24691 0.062667 -0.009488 0.181582 5.23638 2.19461 15.24775 -0.134920 -0.010564 0.194966 5.53318 5.05883 16.52009 0.034981 0.001060 0.135058 0.67119 0.16173 2.42132 0.035337 -0.007950 0.023743 0.76780 0.29346 10.27278 -0.096742 -0.025557 -0.025433 2.91128 2.35946 6.28834 0.000818 0.020125 0.007724 2.92652 1.80249 12.90939 0.003496 -0.204838 -0.064146 1.47831 2.63152 2.52086 0.016661 -0.005171 -0.028645 1.49556 2.70844 9.72226 -0.034669 -0.214800 -0.144622 4.04844 4.78404 6.27610 0.025066 -0.093109 -0.041146 3.43571 4.23505 13.93610 0.069658 0.009003 -0.008149 4.50654 3.02370 4.31286 0.047700 -0.030126 -0.026462 4.34341 3.66693 11.26079 -0.397844 -0.686815 1.129258 2.14386 4.25717 4.55451 -0.056239 0.028543 -0.015761 1.90730 3.95623 12.03459 -0.070651 0.005587 -0.094531 2.57870 0.69806 8.34730 0.040990 -0.009031 -0.043396 1.45841 0.69026 14.91874 -0.180244 -0.110057 -0.164252 0.11021 1.42344 7.87481 -0.054267 0.011888 -0.048344 8.73560 2.26520 15.43877 -0.075900 -0.069530 -0.056322 0.46855 5.08377 2.57039 0.034153 0.009277 0.007494 0.66453 5.14960 10.10374 -0.273198 0.182213 -0.455242 2.97805 7.24526 6.28421 -0.016822 0.067613 -0.039332 3.71400 6.69491 13.17730 0.038696 0.193384 -0.203523 1.58928 7.44464 2.49881 0.014071 -0.041924 -0.028037 1.37728 7.59736 9.65529 -0.041998 0.129980 0.002402 4.08337 9.68223 6.28579 0.022884 -0.042639 -0.007603 3.64365 9.19224 13.86150 0.053680 -0.214620 -0.195055 4.61780 7.90053 4.34818 0.031772 -0.000393 -0.008069 4.25961 8.49336 11.33067 0.301690 0.154799 -0.337969 2.24916 9.12422 4.50229 -0.039500 0.026840 -0.014760 1.79905 8.39877 12.17158 -0.097331 0.050904 -0.037287 2.67365 5.63953 8.39714 0.076368 0.031109 -0.102254 0.25361 6.27231 7.66067 -0.030387 0.059448 -0.097868 9.00127 5.24915 15.93639 -0.112474 0.178636 -0.027993 5.41072 9.63904 2.44869 0.023875 -0.007738 -0.018789 5.58200 0.79556 10.34351 0.083528 -0.044231 0.231373 7.93904 1.91280 6.00913 -0.032248 0.035922 0.013395 7.62620 1.97806 13.04568 -0.041744 0.004487 -0.013419 6.31234 2.32119 2.53686 -0.014298 -0.017033 -0.025391 6.39338 3.17739 9.61049 0.083766 -0.069291 0.182694 8.53974 4.34863 6.64330 -0.019096 -0.107816 -0.071550 8.97901 4.19248 13.73202 -0.117169 -0.035805 -0.312614 9.47558 3.22251 4.35528 0.080220 -0.034101 -0.038169 9.19630 3.19497 11.41241 1.012531 -0.335210 -1.681815 6.95325 3.96298 4.55802 -0.072708 0.016222 -0.026213 6.86229 4.26135 12.05230 -0.228038 0.081677 -0.162806 7.36775 0.96360 8.43014 -0.086144 0.023026 0.062405 6.47261 1.05983 15.30226 0.016281 -0.000942 -0.078865 4.92637 1.82554 7.91693 0.060256 0.013098 0.063301 3.79699 1.47596 15.50199 0.050386 -0.002495 -0.080738 5.37401 4.77851 2.47698 0.002717 0.015978 -0.046947 5.70209 5.65574 10.26315 -0.197163 0.065787 -0.370229 8.02405 6.79255 5.89061 -0.035939 0.056215 -0.023185 8.14000 7.01341 13.73504 0.132898 0.108882 -0.022388 6.35244 7.18407 2.51896 0.011040 -0.022342 -0.030529 6.29235 8.10836 9.62738 -0.011919 0.117375 -0.075853 8.64195 9.21814 6.59683 0.006560 -0.039305 -0.010761 8.57950 9.54787 13.94313 0.020758 0.042415 -0.061292 9.57290 8.14634 4.28435 0.092336 -0.022141 -0.021317 9.10077 8.08767 11.38626 -0.851130 0.469288 1.888630 7.05564 8.87635 4.48975 -0.086644 0.039903 -0.048097 6.72781 8.83501 12.16386 0.017846 0.046852 -0.004493 7.53745 6.07474 8.42896 -0.021581 -0.007315 -0.029967 6.53347 5.67769 15.32651 0.048602 -0.152791 -0.155392 5.04257 6.65376 7.83014 -0.010964 0.021206 -0.071993 4.19149 5.82361 15.77537 -0.038087 0.176106 0.143867 5.36383 3.42339 16.28859 0.120658 0.001620 -0.128227 5.24218 2.64113 13.65514 0.164125 -0.041987 -0.169650 8.13543 7.62997 16.39176 -0.028574 -0.037550 -0.091457 1.17782 3.58796 15.77453 0.020707 -0.006354 -0.007376 1.77030 6.33456 14.79624 -0.042954 0.046779 0.065004 6.57019 5.12939 17.87105 -0.040927 0.247532 -0.428465 4.29080 5.64151 18.07389 -0.535744 -0.554838 -0.352192 0.97890 1.10553 2.51757 -0.009460 -0.070641 -0.007699 1.91994 2.91559 1.70414 0.009931 -0.005132 0.001287 0.90863 5.97807 2.57133 -0.007327 -0.037640 0.004338 2.02044 7.69333 1.66475 0.000819 -0.001581 0.022497 5.74587 0.83143 2.53578 0.000447 -0.041448 -0.018067 6.68857 2.58671 1.68167 0.009006 -0.000355 0.000114 5.74850 5.70069 2.54215 0.012021 -0.007696 0.003131 6.74205 7.43679 1.66582 0.014388 -0.008617 0.012074 5.96552 2.21225 13.13789 -0.083101 0.105477 0.052868 0.76010 0.14088 14.49936 0.184452 0.137682 0.095837 7.53893 8.39174 16.28767 0.079228 -0.014401 0.010690 1.45118 2.64826 15.78656 0.075887 -0.034754 0.006379 1.26210 5.94387 15.52938 0.064349 -0.034957 0.030647 7.52688 5.14577 17.65457 -0.321077 -0.017337 0.035873 4.90135 6.08594 18.67869 0.232898 0.314907 0.349108 3.72234 6.26187 17.55195 0.249453 -0.095419 0.392706 ----------------------------------------------------------------------------------- total drift: 0.078456 0.050218 0.069482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2066784684 eV energy without entropy= -846.3000189120 energy(sigma->0) = -846.23779195 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.502 2.119 4 0.628 0.983 0.504 2.115 5 0.625 0.999 0.532 2.155 6 0.619 0.976 0.509 2.104 7 0.606 0.932 0.478 2.016 8 0.620 0.983 0.518 2.120 9 0.619 0.978 0.513 2.111 10 0.625 0.983 0.508 2.116 11 0.627 0.984 0.505 2.116 12 0.620 0.981 0.516 2.117 13 0.619 0.975 0.509 2.102 14 0.624 0.988 0.519 2.131 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.124 17 0.619 0.947 0.472 2.038 18 0.629 0.984 0.501 2.114 19 0.622 0.984 0.517 2.122 20 0.618 0.982 0.520 2.119 21 0.635 1.029 0.556 2.220 22 0.619 0.988 0.526 2.133 23 0.620 0.988 0.524 2.133 24 0.619 0.939 0.462 2.020 25 0.629 0.984 0.501 2.114 26 0.615 0.967 0.503 2.085 27 0.618 0.981 0.519 2.117 28 0.599 0.889 0.429 1.917 29 0.625 0.962 0.480 2.067 30 0.624 0.965 0.485 2.074 31 0.591 0.875 0.430 1.896 32 1.238 2.983 0.009 4.230 33 1.232 3.000 0.005 4.237 34 1.235 2.987 0.006 4.227 35 1.236 2.974 0.006 4.216 36 1.237 2.970 0.010 4.217 37 1.234 3.000 0.006 4.240 38 1.232 2.996 0.005 4.233 39 1.237 3.003 0.006 4.245 40 1.234 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.233 2.990 0.005 4.229 43 1.238 3.001 0.006 4.245 44 1.235 2.992 0.006 4.232 45 1.239 2.966 0.010 4.214 46 1.230 3.005 0.005 4.240 47 1.237 2.961 0.006 4.203 48 1.238 2.978 0.009 4.226 49 1.232 2.998 0.005 4.235 50 1.235 2.988 0.006 4.229 51 1.236 2.992 0.006 4.235 52 1.238 2.969 0.010 4.217 53 1.233 3.004 0.005 4.242 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.234 2.992 0.006 4.232 57 1.232 3.005 0.005 4.242 58 1.233 2.993 0.005 4.232 59 1.234 2.997 0.005 4.236 60 1.236 2.991 0.006 4.233 61 1.233 3.003 0.005 4.241 62 1.241 2.943 0.006 4.191 63 1.239 2.975 0.009 4.223 64 1.235 2.993 0.006 4.233 65 1.234 2.998 0.006 4.237 66 1.242 2.991 0.007 4.240 67 1.238 2.970 0.010 4.217 68 1.236 2.989 0.006 4.231 69 1.233 3.003 0.005 4.241 70 1.241 2.997 0.007 4.245 71 1.229 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.995 0.005 4.232 74 1.238 3.000 0.006 4.245 75 1.232 3.005 0.005 4.242 76 1.240 2.953 0.006 4.199 77 1.231 3.004 0.005 4.240 78 1.243 2.971 0.007 4.221 79 1.238 2.976 0.009 4.223 80 1.234 3.002 0.006 4.242 81 1.235 2.995 0.006 4.236 82 1.230 2.966 0.004 4.200 83 1.238 2.970 0.010 4.217 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.947 0.005 4.185 87 1.229 3.013 0.004 4.245 88 1.239 2.955 0.006 4.199 89 1.232 2.996 0.005 4.233 90 1.229 2.982 0.004 4.216 91 1.231 3.009 0.005 4.246 92 1.242 2.968 0.006 4.216 93 1.231 3.008 0.005 4.243 94 1.238 2.962 0.005 4.205 95 1.230 2.988 0.005 4.223 96 1.246 2.980 0.010 4.236 97 1.245 2.949 0.011 4.204 98 1.246 2.960 0.011 4.216 99 1.243 2.959 0.010 4.212 100 1.245 2.934 0.010 4.190 101 1.249 2.960 0.015 4.223 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.139 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.146 0.006 0.000 0.153 111 0.146 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.153 0.006 0.000 0.160 117 0.145 0.005 0.000 0.151 -------------------------------------------------- tot 108.09 239.20 16.07 363.36 total amount of memory used by VASP MPI-rank0 426139. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12073. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1134.124 User time (sec): 853.029 System time (sec): 281.096 Elapsed time (sec): 1135.046 Maximum memory used (kb): 956272. Average memory used (kb): N/A Minor page faults: 394564 Major page faults: 0 Voluntary context switches: 35284