iterations/neb0_image06_iter51_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 2025.07.01 13:13:27 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 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.593 0.615- 39 1.61 99 1.63 51 1.63 94 1.65 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.618- 66 1.65 47 1.65 76 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.659 0.653- 92 1.62 97 1.65 82 1.68 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.76 94 2.08 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.188 0.553- 3 1.64 7 1.65 36 0.151 0.271 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 0.355 0.439 0.594- 10 1.61 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.638- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.231 0.659- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.378 0.689 0.563- 14 1.61 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.592- 14 1.62 3 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.864 0.520- 14 1.63 12 1.64 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.919 0.538 0.679- 29 1.66 24 1.69 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.201 0.556- 21 1.64 17 1.65 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.437 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.392 0.151 0.663- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.718 0.586- 28 1.66 24 1.68 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.881 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.69 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.590 0.662- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.601 0.675- 117 1.01 10 1.65 31 2.08 95 0.545 0.354 0.696- 30 1.61 31 1.66 96 0.541 0.275 0.584- 110 0.99 30 1.66 97 0.834 0.784 0.700- 112 0.97 24 1.65 98 0.120 0.368 0.673- 113 0.98 29 1.62 99 0.169 0.649 0.628- 114 0.97 10 1.63 100 0.698 0.482 0.767- 115 0.97 31 1.69 101 0.469 0.593 0.766- 116 0.96 31 1.76 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.612 0.228 0.561- 96 0.99 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.859 0.696- 97 0.97 113 0.148 0.271 0.674- 98 0.98 114 0.116 0.614 0.660- 99 0.97 115 0.783 0.532 0.765- 100 0.97 116 0.510 0.604 0.803- 101 0.96 117 0.384 0.642 0.713- 94 1.01 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) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.302951810 0.089215460 0.609359050 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342366390 0.347323140 0.536529110 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322261890 0.592547670 0.614980980 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342944090 0.840798210 0.539214620 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810559500 0.124097830 0.617563980 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834862680 0.353526620 0.536043610 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811986930 0.658542940 0.653447170 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837015970 0.855988790 0.545304180 0.963142220 0.387326630 0.650790810 0.538217610 0.227286080 0.651664020 0.578221780 0.513932850 0.716159220 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302033350 0.187694740 0.552586620 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.354961730 0.438810780 0.594495340 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195461470 0.407323860 0.513503060 0.263719420 0.072158670 0.356370560 0.150838370 0.072153080 0.637539810 0.010392970 0.146599630 0.336202620 0.896673190 0.230949880 0.658562290 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378038820 0.689440250 0.563191620 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374858850 0.945113790 0.591572860 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183925850 0.863923020 0.519722770 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919493340 0.537594220 0.679224050 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782223660 0.201175820 0.556208670 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919887040 0.428841010 0.585790770 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703045400 0.436893910 0.514358180 0.755190000 0.099409530 0.359906590 0.665487290 0.110412660 0.653230880 0.504645980 0.187864810 0.338000330 0.392006430 0.150526160 0.662970550 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.828518720 0.717906180 0.586499820 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.880882750 0.978573790 0.594738070 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689625240 0.906802670 0.519125210 0.772605710 0.623934630 0.359856240 0.661317310 0.589998560 0.661652360 0.516571310 0.683355240 0.334295690 0.410812290 0.600742210 0.674841100 0.544633230 0.354053700 0.695600960 0.540615620 0.275267040 0.583599180 0.833597760 0.783503900 0.699910450 0.119821150 0.367733010 0.672994790 0.168582250 0.649107120 0.628228760 0.697616800 0.482385800 0.767015550 0.469118460 0.593420460 0.766004920 0.099541930 0.113974870 0.107530950 0.196114970 0.299730350 0.072810360 0.092330130 0.614014030 0.109825910 0.206428920 0.790040500 0.071129010 0.588746660 0.085845650 0.108308260 0.685490120 0.265978660 0.071851230 0.589016970 0.585547950 0.108580270 0.690978830 0.763712720 0.071174540 0.612340930 0.227757280 0.561470460 0.081460220 0.015317200 0.618975330 0.768974080 0.859006470 0.695578510 0.147684880 0.271149740 0.674247900 0.115720790 0.613942020 0.660321300 0.783358120 0.532140340 0.764623640 0.510163130 0.603962820 0.802897710 0.383538380 0.642484490 0.712612600 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) 0.12454183 0.12996141 0.38608484 0.37021098 0.12385996 0.30722058 0.30295181 0.08921546 0.60935905 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34236639 0.34732314 0.53652911 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32226189 0.59254767 0.61498098 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34294409 0.84079821 0.53921462 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81055950 0.12409783 0.61756398 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83486268 0.35352662 0.53604361 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81198693 0.65854294 0.65344717 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83701597 0.85598879 0.54530418 0.96314222 0.38732663 0.65079081 0.53821761 0.22728608 0.65166402 0.57822178 0.51393285 0.71615922 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30203335 0.18769474 0.55258662 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35496173 0.43881078 0.59449534 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19546147 0.40732386 0.51350306 0.26371942 0.07215867 0.35637056 0.15083837 0.07215308 0.63753981 0.01039297 0.14659963 0.33620262 0.89667319 0.23094988 0.65856229 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37803882 0.68944025 0.56319162 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37485885 0.94511379 0.59157286 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18392585 0.86392302 0.51972277 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91949334 0.53759422 0.67922405 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78222366 0.20117582 0.55620867 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91988704 0.42884101 0.58579077 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70304540 0.43689391 0.51435818 0.75519000 0.09940953 0.35990659 0.66548729 0.11041266 0.65323088 0.50464598 0.18786481 0.33800033 0.39200643 0.15052616 0.66297055 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82851872 0.71790618 0.58649982 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88088275 0.97857379 0.59473807 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68962524 0.90680267 0.51912521 0.77260571 0.62393463 0.35985624 0.66131731 0.58999856 0.66165236 0.51657131 0.68335524 0.33429569 0.41081229 0.60074221 0.67484110 0.54463323 0.35405370 0.69560096 0.54061562 0.27526704 0.58359918 0.83359776 0.78350390 0.69991045 0.11982115 0.36773301 0.67299479 0.16858225 0.64910712 0.62822876 0.69761680 0.48238580 0.76701555 0.46911846 0.59342046 0.76600492 0.09954193 0.11397487 0.10753095 0.19611497 0.29973035 0.07281036 0.09233013 0.61401403 0.10982591 0.20642892 0.79004050 0.07112901 0.58874666 0.08584565 0.10830826 0.68549012 0.26597866 0.07185123 0.58901697 0.58554795 0.10858027 0.69097883 0.76371272 0.07117454 0.61234093 0.22775728 0.56147046 0.08146022 0.01531720 0.61897533 0.76897408 0.85900647 0.69557851 0.14768488 0.27114974 0.67424790 0.11572079 0.61394202 0.66032130 0.78335812 0.53214034 0.76462364 0.51016313 0.60396282 0.80289771 0.38353838 0.64248449 0.71261260 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95205938 0.86934399 14.27586883 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33612766 3.38442782 12.56963230 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14022298 5.77397411 14.40757761 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34175696 8.19300681 12.63254757 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.89835115 1.20924897 14.46809130 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13516911 3.44487651 12.55825816 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91226048 6.41705314 15.30875120 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15615146 8.34102869 12.77521183 9.38516600 3.77423463 15.24651884 5.24456462 2.21474830 15.26697613 5.63437806 5.00792615 16.77794904 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94310961 1.82895761 12.94582251 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.45886068 4.27591266 13.92764659 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90463911 3.96909404 12.03018537 2.56976642 0.70313717 8.34893544 1.46981735 0.70308270 14.93607866 0.10127243 1.42851371 7.87644740 8.73747050 2.25044953 15.42858659 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68373123 6.71812642 13.19427305 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65274459 9.20949121 13.85917966 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79223234 8.41834236 12.17589874 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.95983734 5.23849011 15.91264369 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62223765 1.96032157 13.03067873 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96367368 4.17876403 13.72371871 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85069935 4.25723407 12.05021885 7.35881302 0.96867827 8.43177642 6.48472111 1.07589629 15.30368402 4.91743192 1.83061483 7.91856357 3.81983610 1.46677507 15.53186189 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07335153 6.99550755 13.74033010 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.58360340 9.53553615 13.93333319 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71992902 8.83617539 12.16189930 7.52851727 6.07981869 8.43059684 6.44408749 5.74913477 15.50097976 5.03363615 6.65883213 7.83177245 4.00308641 5.85382433 15.80996134 5.30708048 3.45001255 16.29631670 5.26793160 2.68229012 13.67237484 8.12284332 7.63471272 16.39727805 1.16757563 3.58330812 15.76670658 1.64271939 6.32510749 14.71794236 6.79780134 4.70052160 17.96939486 4.57124039 5.78247886 17.94571814 0.96996842 1.11060761 2.51920069 1.91100702 2.92066844 1.70577781 0.89969433 5.98314919 2.57296628 2.01150945 7.69840744 1.66638768 5.73693585 0.83650748 2.53741126 6.67963509 2.59178118 1.68330762 5.73956984 5.70576660 2.54378382 6.73311883 7.44186113 1.66745435 5.96684597 2.21933982 13.15395027 0.79377445 0.14925570 14.50115596 7.49312951 8.37043393 16.29579075 1.43908873 2.64216983 15.79606404 1.12762041 5.98244750 15.46979611 7.63329220 5.18534576 17.91335796 4.97119279 5.88520699 18.81003062 3.73732071 6.26057447 16.69485996 -------------------------------------------------------------------------------------------------------- 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 426129. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12063. 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 1342 Maximum index for augmentation-charges 1361 (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 : 2892 total energy-change (2. order) : 0.4238854E+04 (-0.2386204E+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 = 45998.42780307 -Hartree energ DENC = -76106.52902004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21682365 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01099360 eigenvalues EBANDS = -1926.31078544 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.85374404 eV energy without entropy = 4238.86473764 energy(sigma->0) = 4238.85740858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4667334E+04 (-0.4570352E+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 = 45998.42780307 -Hartree energ DENC = -76106.52902004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21682365 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02125145 eigenvalues EBANDS = -6593.67668720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.47991267 eV energy without entropy = -428.50116412 energy(sigma->0) = -428.48699649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138355E+03 (-0.5115904E+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 = 45998.42780307 -Hartree energ DENC = -76106.52902004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21682365 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01785079 eigenvalues EBANDS = -7107.50881638 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.31544251 eV energy without entropy = -942.33329330 energy(sigma->0) = -942.32139278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1226353E+02 (-0.1221746E+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 = 45998.42780307 -Hartree energ DENC = -76106.52902004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21682365 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01800769 eigenvalues EBANDS = -7119.77249976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.57896899 eV energy without entropy = -954.59697668 energy(sigma->0) = -954.58497155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3964908E+00 (-0.3959402E+00) number of electron 560.0000353 magnetization augmentation part 51.8983458 magnetization Broyden mixing: rms(total) = 0.81105E+01 rms(broyden)= 0.81049E+01 rms(prec ) = 0.84225E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -76106.52902004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21682365 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01780572 eigenvalues EBANDS = -7120.16878858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.97545978 eV energy without entropy = -954.99326550 energy(sigma->0) = -954.98139502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079724E+03 (-0.4700382E+02) number of electron 560.0000304 magnetization augmentation part 42.2613868 magnetization Broyden mixing: rms(total) = 0.37512E+01 rms(broyden)= 0.37489E+01 rms(prec ) = 0.37841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 1.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77419.02714362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.99868266 PAW double counting = 45827.00459430 -45430.35356315 entropy T*S EENTRO = 0.01168025 eigenvalues EBANDS = -5759.78226575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00304126 eV energy without entropy = -847.01472150 energy(sigma->0) = -847.00693467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4549199E+00 (-0.1453963E+01) number of electron 560.0000302 magnetization augmentation part 41.5751176 magnetization Broyden mixing: rms(total) = 0.14573E+01 rms(broyden)= 0.14571E+01 rms(prec ) = 0.14856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.2762 1.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77633.46768484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.09971348 PAW double counting = 65359.81112432 -64962.84476489 entropy T*S EENTRO = 0.01160681 eigenvalues EBANDS = -5556.30309028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54812134 eV energy without entropy = -846.55972815 energy(sigma->0) = -846.55199028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3497994E+00 (-0.9613227E-01) number of electron 560.0000304 magnetization augmentation part 41.7900789 magnetization Broyden mixing: rms(total) = 0.59676E+00 rms(broyden)= 0.59675E+00 rms(prec ) = 0.61460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0845 1.0845 2.5023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77736.73230209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01913611 PAW double counting = 75259.63767989 -74862.72257150 entropy T*S EENTRO = 0.01161113 eigenvalues EBANDS = -5456.55684954 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19832195 eV energy without entropy = -846.20993309 energy(sigma->0) = -846.20219233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6675602E-01 (-0.4214689E-01) number of electron 560.0000303 magnetization augmentation part 41.7145485 magnetization Broyden mixing: rms(total) = 0.86305E-01 rms(broyden)= 0.86261E-01 rms(prec ) = 0.98841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 2.5181 1.0371 1.0371 1.4156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77870.36436787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.95349056 PAW double counting = 83123.81653653 -82727.46887410 entropy T*S EENTRO = 0.01160626 eigenvalues EBANDS = -5328.22493137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13156594 eV energy without entropy = -846.14317220 energy(sigma->0) = -846.13543469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.3614318E-02 (-0.6884669E-02) number of electron 560.0000303 magnetization augmentation part 41.6720350 magnetization Broyden mixing: rms(total) = 0.57492E-01 rms(broyden)= 0.57462E-01 rms(prec ) = 0.67977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 2.5575 1.6778 1.0244 1.0244 0.6842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77897.82334038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51521877 PAW double counting = 82668.75354496 -82272.36561680 entropy T*S EENTRO = 0.01160446 eigenvalues EBANDS = -5301.36433668 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12795162 eV energy without entropy = -846.13955608 energy(sigma->0) = -846.13181977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5493252E-02 (-0.6723064E-03) number of electron 560.0000303 magnetization augmentation part 41.6855900 magnetization Broyden mixing: rms(total) = 0.32139E-01 rms(broyden)= 0.32136E-01 rms(prec ) = 0.43565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 2.4895 2.2886 1.0341 1.0341 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77912.05504501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64117736 PAW double counting = 82461.91567327 -82065.44070635 entropy T*S EENTRO = 0.01160659 eigenvalues EBANDS = -5287.34013828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12245837 eV energy without entropy = -846.13406496 energy(sigma->0) = -846.12632723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.5217679E-02 (-0.7518993E-03) number of electron 560.0000303 magnetization augmentation part 41.6857029 magnetization Broyden mixing: rms(total) = 0.12487E-01 rms(broyden)= 0.12473E-01 rms(prec ) = 0.23510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 2.9371 2.5149 1.1485 1.1485 0.9119 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77934.26293409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79897366 PAW double counting = 82133.14402005 -81736.59893841 entropy T*S EENTRO = 0.01161310 eigenvalues EBANDS = -5265.35494906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11724069 eV energy without entropy = -846.12885379 energy(sigma->0) = -846.12111172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.8766772E-04 (-0.4855531E-03) number of electron 560.0000303 magnetization augmentation part 41.6914334 magnetization Broyden mixing: rms(total) = 0.14803E-01 rms(broyden)= 0.14797E-01 rms(prec ) = 0.19879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 3.1573 2.5376 1.1663 1.1663 1.1454 1.1454 0.8831 0.8831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77951.02140204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88286424 PAW double counting = 82046.75438554 -81650.15863534 entropy T*S EENTRO = 0.01162073 eigenvalues EBANDS = -5248.73096020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11715302 eV energy without entropy = -846.12877375 energy(sigma->0) = -846.12102660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3087651E-02 (-0.3416144E-03) number of electron 560.0000303 magnetization augmentation part 41.6894172 magnetization Broyden mixing: rms(total) = 0.10287E-01 rms(broyden)= 0.10277E-01 rms(prec ) = 0.13626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6352 3.6145 2.4394 2.4394 1.1313 1.1313 0.9793 0.9793 1.0010 1.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77961.84564229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92332529 PAW double counting = 82096.02953720 -81699.43314581 entropy T*S EENTRO = 0.01162338 eigenvalues EBANDS = -5237.95091249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12024067 eV energy without entropy = -846.13186405 energy(sigma->0) = -846.12411513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5166885E-02 (-0.1461952E-03) number of electron 560.0000303 magnetization augmentation part 41.6884478 magnetization Broyden mixing: rms(total) = 0.41959E-02 rms(broyden)= 0.41895E-02 rms(prec ) = 0.58640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7467 5.0914 2.7809 2.4809 1.0826 1.0826 1.1038 1.1038 0.9200 0.9107 0.9107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77973.77413692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95701287 PAW double counting = 82211.92975487 -81815.34043776 entropy T*S EENTRO = 0.01163290 eigenvalues EBANDS = -5226.05420758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12540756 eV energy without entropy = -846.13704046 energy(sigma->0) = -846.12928519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2249265E-02 (-0.5923807E-04) number of electron 560.0000303 magnetization augmentation part 41.6859035 magnetization Broyden mixing: rms(total) = 0.38555E-02 rms(broyden)= 0.38536E-02 rms(prec ) = 0.45168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7009 5.4328 2.7572 2.4869 1.0794 1.0794 0.9360 0.9360 1.0310 1.0310 0.9698 0.9698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77978.57012858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96873232 PAW double counting = 82212.24565593 -81815.66197696 entropy T*S EENTRO = 0.01163617 eigenvalues EBANDS = -5221.26654976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12765682 eV energy without entropy = -846.13929299 energy(sigma->0) = -846.13153554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1036764E-02 (-0.1569576E-04) number of electron 560.0000303 magnetization augmentation part 41.6866397 magnetization Broyden mixing: rms(total) = 0.23747E-02 rms(broyden)= 0.23737E-02 rms(prec ) = 0.29187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7705 5.9087 2.7520 2.4660 1.5262 1.5262 1.1141 1.1141 0.9696 0.9427 0.9427 0.9919 0.9919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77979.35950362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96243652 PAW double counting = 82199.50085165 -81802.91571332 entropy T*S EENTRO = 0.01163593 eigenvalues EBANDS = -5220.47337479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12869358 eV energy without entropy = -846.14032951 energy(sigma->0) = -846.13257223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.1084188E-02 (-0.4477226E-05) number of electron 560.0000303 magnetization augmentation part 41.6866485 magnetization Broyden mixing: rms(total) = 0.11302E-02 rms(broyden)= 0.11297E-02 rms(prec ) = 0.15353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8839 7.1988 3.2132 2.5249 2.3693 0.9591 0.9591 1.1769 1.1769 1.0247 1.0247 0.9895 0.9895 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77980.14814009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95931620 PAW double counting = 82188.38852894 -81791.80504614 entropy T*S EENTRO = 0.01163617 eigenvalues EBANDS = -5219.68104692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.12977777 eV energy without entropy = -846.14141394 energy(sigma->0) = -846.13365649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.6101477E-03 (-0.3001033E-05) number of electron 560.0000303 magnetization augmentation part 41.6868350 magnetization Broyden mixing: rms(total) = 0.86324E-03 rms(broyden)= 0.86290E-03 rms(prec ) = 0.10158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8711 7.3613 3.2601 2.5171 2.4381 1.3171 1.3171 0.9932 0.9932 1.0573 1.0573 0.9017 0.9017 1.0405 1.0405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77980.67944197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95542009 PAW double counting = 82184.40274113 -81787.82026811 entropy T*S EENTRO = 0.01163691 eigenvalues EBANDS = -5219.14545004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13038792 eV energy without entropy = -846.14202483 energy(sigma->0) = -846.13426689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.1335073E-03 (-0.2943442E-05) number of electron 560.0000303 magnetization augmentation part 41.6867718 magnetization Broyden mixing: rms(total) = 0.68163E-03 rms(broyden)= 0.68060E-03 rms(prec ) = 0.77016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8204 7.4826 3.3257 2.6248 2.4567 1.2183 1.2183 1.0981 1.0981 0.9690 0.9066 0.9066 1.0524 1.0524 0.9480 0.9480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77980.70798758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95668772 PAW double counting = 82183.89000423 -81787.30703083 entropy T*S EENTRO = 0.01163738 eigenvalues EBANDS = -5219.11880642 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13052143 eV energy without entropy = -846.14215881 energy(sigma->0) = -846.13440055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5279429E-04 (-0.4212943E-06) number of electron 560.0000303 magnetization augmentation part 41.6868804 magnetization Broyden mixing: rms(total) = 0.39854E-03 rms(broyden)= 0.39841E-03 rms(prec ) = 0.46864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8665 7.6906 3.6905 2.7123 2.4538 1.5675 1.5675 1.1058 1.1058 0.9945 0.9945 1.0932 1.0932 1.0870 0.8699 0.9190 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77980.70143899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95612842 PAW double counting = 82183.10306903 -81786.51944833 entropy T*S EENTRO = 0.01163727 eigenvalues EBANDS = -5219.12549568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13057422 eV energy without entropy = -846.14221149 energy(sigma->0) = -846.13445331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.5282256E-04 (-0.3724918E-06) number of electron 560.0000303 magnetization augmentation part 41.6868493 magnetization Broyden mixing: rms(total) = 0.20638E-03 rms(broyden)= 0.20614E-03 rms(prec ) = 0.24561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 8.1302 4.4640 2.8723 2.4901 1.8313 1.3341 1.3341 1.0321 1.0321 0.9787 0.9787 1.1344 1.0239 1.0239 0.9256 0.8887 0.8887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77980.72079144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95699533 PAW double counting = 82183.80447912 -81787.22042337 entropy T*S EENTRO = 0.01163739 eigenvalues EBANDS = -5219.10749813 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13062704 eV energy without entropy = -846.14226443 energy(sigma->0) = -846.13450617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1220391E-04 (-0.2008359E-06) number of electron 560.0000303 magnetization augmentation part 41.6867988 magnetization Broyden mixing: rms(total) = 0.21745E-03 rms(broyden)= 0.21738E-03 rms(prec ) = 0.23751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8951 8.1437 4.7017 2.8920 2.5204 2.0506 1.3721 1.3721 1.1513 1.1513 0.9920 0.9920 1.0637 1.0637 1.0399 1.0399 0.8624 0.8624 0.8408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77980.73248470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95756263 PAW double counting = 82184.06588585 -81787.48170200 entropy T*S EENTRO = 0.01163743 eigenvalues EBANDS = -5219.09651252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13063925 eV energy without entropy = -846.14227668 energy(sigma->0) = -846.13451839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3015542E-05 (-0.1032691E-06) number of electron 560.0000303 magnetization augmentation part 41.6867988 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45998.42780307 -Hartree energ DENC = -77980.73087837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95763212 PAW double counting = 82184.52132572 -81787.93716482 entropy T*S EENTRO = 0.01163743 eigenvalues EBANDS = -5219.09816841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.13064226 eV energy without entropy = -846.14227970 energy(sigma->0) = -846.13452141 -------------------------------------------------------------------------------------------------------- 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 -90.2148 2 -90.2465 3 -90.0556 4 -89.9887 5 -89.9441 6 -90.2121 7 -90.2379 8 -90.1013 9 -90.1907 10 -89.9758 11 -89.9677 12 -90.3145 13 -90.2018 14 -90.1376 15 -90.3472 16 -90.2253 17 -90.9597 18 -90.0018 19 -90.2401 20 -90.1816 21 -90.2577 22 -90.1363 23 -90.1213 24 -90.4259 25 -89.9863 26 -90.4166 27 -90.1794 28 -91.0973 29 -90.5610 30 -90.3763 31 -90.3015 32 -75.5004 33 -76.2042 34 -76.1200 35 -75.8991 36 -76.5128 37 -76.0071 38 -76.1135 39 -75.8017 40 -76.0745 41 -76.1032 42 -76.0820 43 -75.6268 44 -76.1202 45 -76.1632 46 -76.1245 47 -76.4992 48 -75.5256 49 -75.8844 50 -76.0741 51 -76.0302 52 -76.4959 53 -76.1115 54 -76.1291 55 -76.0811 56 -76.0659 57 -76.1725 58 -76.0656 59 -76.2175 60 -76.0495 61 -76.0108 62 -76.3041 63 -75.5305 64 -76.3721 65 -76.1030 66 -76.7134 67 -76.5589 68 -76.2961 69 -76.0818 70 -76.3851 71 -76.0841 72 -76.1984 73 -76.0663 74 -76.3552 75 -76.1867 76 -76.4276 77 -76.2120 78 -76.0899 79 -75.5537 80 -75.9787 81 -76.0634 82 -76.3094 83 -76.5557 84 -76.1080 85 -76.1250 86 -76.7337 87 -76.0654 88 -76.3944 89 -76.0526 90 -76.3037 91 -76.0975 92 -75.7388 93 -76.1141 94 -76.5021 95 -75.9893 96 -76.2463 97 -76.0628 98 -76.1676 99 -75.9423 100 -75.1249 101 -75.8647 102 -38.9879 103 -40.7349 104 -39.0265 105 -40.7106 106 -38.9994 107 -40.7700 108 -39.0311 109 -40.7703 110 -40.1925 111 -40.1897 112 -40.3469 113 -40.0403 114 -40.0583 115 -39.5621 116 -40.1336 117 -39.8093 E-fermi : -1.7449 XC(G=0): -6.1293 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1880 2.00000 2 -21.7772 2.00000 3 -21.6688 2.00000 4 -21.5736 2.00000 5 -21.5174 2.00000 6 -21.4779 2.00000 7 -21.4229 2.00000 8 -21.4152 2.00000 9 -21.3952 2.00000 10 -21.3789 2.00000 11 -21.3671 2.00000 12 -21.3025 2.00000 13 -21.2600 2.00000 14 -21.1597 2.00000 15 -21.0928 2.00000 16 -20.9772 2.00000 17 -20.9576 2.00000 18 -20.9181 2.00000 19 -20.9044 2.00000 20 -20.8885 2.00000 21 -20.8682 2.00000 22 -20.8597 2.00000 23 -20.8180 2.00000 24 -20.7207 2.00000 25 -20.5894 2.00000 26 -20.4873 2.00000 27 -20.4785 2.00000 28 -20.4541 2.00000 29 -20.4071 2.00000 30 -20.3837 2.00000 31 -20.3701 2.00000 32 -20.3662 2.00000 33 -20.2389 2.00000 34 -20.1795 2.00000 35 -20.1617 2.00000 36 -20.1484 2.00000 37 -20.1348 2.00000 38 -20.1086 2.00000 39 -20.0688 2.00000 40 -20.0328 2.00000 41 -19.9740 2.00000 42 -19.9628 2.00000 43 -19.9454 2.00000 44 -19.9270 2.00000 45 -19.9145 2.00000 46 -19.8680 2.00000 47 -19.8625 2.00000 48 -19.8365 2.00000 49 -19.8325 2.00000 50 -19.8187 2.00000 51 -19.8000 2.00000 52 -19.7968 2.00000 53 -19.7839 2.00000 54 -19.7833 2.00000 55 -19.7679 2.00000 56 -19.7631 2.00000 57 -19.7359 2.00000 58 -19.7250 2.00000 59 -19.7208 2.00000 60 -19.6976 2.00000 61 -19.6948 2.00000 62 -19.6838 2.00000 63 -19.6694 2.00000 64 -19.6331 2.00000 65 -19.6298 2.00000 66 -19.6094 2.00000 67 -19.6024 2.00000 68 -19.5291 2.00000 69 -19.4253 2.00000 70 -19.1908 2.00000 71 -11.6232 2.00000 72 -11.1799 2.00000 73 -11.0051 2.00000 74 -10.8793 2.00000 75 -10.8642 2.00000 76 -10.8061 2.00000 77 -10.7779 2.00000 78 -10.7377 2.00000 79 -10.6710 2.00000 80 -10.6588 2.00000 81 -10.3739 2.00000 82 -10.0677 2.00000 83 -10.0364 2.00000 84 -10.0128 2.00000 85 -9.8764 2.00000 86 -9.8296 2.00000 87 -9.7864 2.00000 88 -9.7526 2.00000 89 -9.7384 2.00000 90 -9.6535 2.00000 91 -9.5518 2.00000 92 -9.3872 2.00000 93 -9.0382 2.00000 94 -8.9881 2.00000 95 -8.9715 2.00000 96 -8.8885 2.00000 97 -8.8659 2.00000 98 -8.7915 2.00000 99 -8.7725 2.00000 100 -8.6760 2.00000 101 -8.6642 2.00000 102 -8.5949 2.00000 103 -8.5178 2.00000 104 -8.3297 2.00000 105 -8.2693 2.00000 106 -8.1922 2.00000 107 -8.1301 2.00000 108 -8.1246 2.00000 109 -8.0927 2.00000 110 -8.0813 2.00000 111 -8.0439 2.00000 112 -8.0036 2.00000 113 -7.9943 2.00000 114 -7.9478 2.00000 115 -7.9112 2.00000 116 -7.9032 2.00000 117 -7.8896 2.00000 118 -7.8410 2.00000 119 -7.8230 2.00000 120 -7.8094 2.00000 121 -7.7539 2.00000 122 -7.7149 2.00000 123 -7.6952 2.00000 124 -7.6762 2.00000 125 -7.6455 2.00000 126 -7.6237 2.00000 127 -7.5622 2.00000 128 -7.5393 2.00000 129 -7.5279 2.00000 130 -7.4912 2.00000 131 -7.4568 2.00000 132 -7.4291 2.00000 133 -7.4222 2.00000 134 -7.4030 2.00000 135 -7.2808 2.00000 136 -7.2789 2.00000 137 -7.2400 2.00000 138 -6.9710 2.00000 139 -6.9057 2.00000 140 -6.7940 2.00000 141 -6.7254 2.00000 142 -6.3321 2.00000 143 -6.0188 2.00000 144 -5.9050 2.00000 145 -5.7968 2.00000 146 -5.7482 2.00000 147 -5.7166 2.00000 148 -5.6419 2.00000 149 -5.5571 2.00000 150 -5.5211 2.00000 151 -5.4905 2.00000 152 -5.4708 2.00000 153 -5.4606 2.00000 154 -5.4140 2.00000 155 -5.4048 2.00000 156 -5.3657 2.00000 157 -5.3452 2.00000 158 -5.3213 2.00000 159 -5.2964 2.00000 160 -5.2849 2.00000 161 -5.2393 2.00000 162 -5.2250 2.00000 163 -5.2156 2.00000 164 -5.1944 2.00000 165 -5.1855 2.00000 166 -5.1357 2.00000 167 -5.0759 2.00000 168 -5.0491 2.00000 169 -5.0268 2.00000 170 -4.9977 2.00000 171 -4.9632 2.00000 172 -4.9511 2.00000 173 -4.9179 2.00000 174 -4.9126 2.00000 175 -4.8758 2.00000 176 -4.8631 2.00000 177 -4.8412 2.00000 178 -4.8170 2.00000 179 -4.8008 2.00000 180 -4.7593 2.00000 181 -4.7287 2.00000 182 -4.7046 2.00000 183 -4.6956 2.00000 184 -4.6736 2.00000 185 -4.6462 2.00000 186 -4.6228 2.00000 187 -4.6175 2.00000 188 -4.6128 2.00000 189 -4.5900 2.00000 190 -4.5331 2.00000 191 -4.5143 2.00000 192 -4.5010 2.00000 193 -4.4986 2.00000 194 -4.4697 2.00000 195 -4.4023 2.00000 196 -4.3993 2.00000 197 -4.3896 2.00000 198 -4.3871 2.00000 199 -4.3130 2.00000 200 -4.3023 2.00000 201 -4.2814 2.00000 202 -4.2463 2.00000 203 -4.2312 2.00000 204 -4.2121 2.00000 205 -4.2097 2.00000 206 -4.1832 2.00000 207 -4.1683 2.00000 208 -4.1524 2.00000 209 -4.1236 2.00000 210 -4.0928 2.00000 211 -4.0815 2.00000 212 -4.0578 2.00000 213 -4.0030 2.00000 214 -3.9758 2.00000 215 -3.9551 2.00000 216 -3.9365 2.00000 217 -3.9283 2.00000 218 -3.8976 2.00000 219 -3.8598 2.00000 220 -3.8577 2.00000 221 -3.8368 2.00000 222 -3.7592 2.00000 223 -3.7374 2.00000 224 -3.7311 2.00000 225 -3.7162 2.00000 226 -3.7035 2.00000 227 -3.6868 2.00000 228 -3.6652 2.00000 229 -3.6489 2.00000 230 -3.6227 2.00000 231 -3.6076 2.00000 232 -3.5777 2.00000 233 -3.5471 2.00000 234 -3.5184 2.00000 235 -3.5008 2.00000 236 -3.4855 2.00000 237 -3.4697 2.00000 238 -3.4639 2.00000 239 -3.4540 2.00000 240 -3.4255 2.00000 241 -3.3722 2.00000 242 -3.3569 2.00000 243 -3.3391 2.00000 244 -3.2990 2.00000 245 -3.2833 2.00000 246 -3.2551 2.00000 247 -3.2271 2.00000 248 -3.2233 2.00000 249 -3.1977 2.00000 250 -3.1697 2.00000 251 -3.1424 2.00000 252 -3.1346 2.00000 253 -3.1331 2.00000 254 -3.0800 2.00000 255 -3.0717 2.00000 256 -3.0464 2.00000 257 -3.0392 2.00000 258 -3.0348 2.00000 259 -3.0117 2.00000 260 -2.9899 2.00000 261 -2.9707 2.00000 262 -2.9586 2.00000 263 -2.9424 2.00000 264 -2.9195 2.00000 265 -2.8438 2.00000 266 -2.8221 2.00000 267 -2.7777 2.00000 268 -2.7702 2.00000 269 -2.7428 2.00000 270 -2.7314 2.00000 271 -2.7030 2.00000 272 -2.6433 2.00000 273 -2.6279 2.00000 274 -2.6016 2.00000 275 -2.5816 2.00000 276 -2.5644 2.00000 277 -2.5278 2.00000 278 -2.4622 2.00000 279 -2.3673 2.00010 280 -1.9159 2.00550 281 2.6924 -0.00000 282 3.0837 -0.00000 283 3.6722 0.00000 284 4.1120 0.00000 285 4.3602 0.00000 286 4.3875 0.00000 287 4.4981 0.00000 288 4.6377 0.00000 289 4.7025 0.00000 290 4.8856 0.00000 291 4.9652 0.00000 292 5.0848 0.00000 293 5.1381 0.00000 294 5.2369 0.00000 295 5.2658 0.00000 296 5.3553 0.00000 297 5.3801 0.00000 298 5.4406 0.00000 299 5.5677 0.00000 300 5.5818 0.00000 301 5.6553 0.00000 302 5.7259 0.00000 303 5.8045 0.00000 304 5.8641 0.00000 305 5.8951 0.00000 306 5.9769 0.00000 307 6.0205 0.00000 308 6.0630 0.00000 309 6.1530 0.00000 310 6.2043 0.00000 311 6.2139 0.00000 312 6.2595 0.00000 313 6.3325 0.00000 314 6.3512 0.00000 315 6.3732 0.00000 316 6.4132 0.00000 317 6.4496 0.00000 318 6.4863 0.00000 319 6.4987 0.00000 320 6.5491 0.00000 321 6.5871 0.00000 322 6.6104 0.00000 323 6.6231 0.00000 324 6.6602 0.00000 325 6.7022 0.00000 326 6.7113 0.00000 327 6.7617 0.00000 328 6.7763 0.00000 329 6.8162 0.00000 330 6.8457 0.00000 331 6.8678 0.00000 332 6.8864 0.00000 333 6.9106 0.00000 334 6.9496 0.00000 335 6.9930 0.00000 336 7.0005 0.00000 337 7.0414 0.00000 338 7.0727 0.00000 339 7.1047 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1674 2.00000 2 -21.7567 2.00000 3 -21.6813 2.00000 4 -21.6131 2.00000 5 -21.5217 2.00000 6 -21.4950 2.00000 7 -21.4564 2.00000 8 -21.3875 2.00000 9 -21.3364 2.00000 10 -21.3247 2.00000 11 -21.2947 2.00000 12 -21.2829 2.00000 13 -21.2740 2.00000 14 -21.2370 2.00000 15 -21.2146 2.00000 16 -21.1876 2.00000 17 -21.0178 2.00000 18 -21.0057 2.00000 19 -20.8510 2.00000 20 -20.8278 2.00000 21 -20.8128 2.00000 22 -20.7575 2.00000 23 -20.6728 2.00000 24 -20.6208 2.00000 25 -20.5977 2.00000 26 -20.5421 2.00000 27 -20.5310 2.00000 28 -20.4748 2.00000 29 -20.4349 2.00000 30 -20.3836 2.00000 31 -20.2756 2.00000 32 -20.2612 2.00000 33 -20.2380 2.00000 34 -20.2269 2.00000 35 -20.1962 2.00000 36 -20.1528 2.00000 37 -20.1012 2.00000 38 -20.0895 2.00000 39 -20.0325 2.00000 40 -20.0027 2.00000 41 -19.9835 2.00000 42 -19.9625 2.00000 43 -19.9564 2.00000 44 -19.9303 2.00000 45 -19.9040 2.00000 46 -19.8852 2.00000 47 -19.8712 2.00000 48 -19.8528 2.00000 49 -19.8340 2.00000 50 -19.8272 2.00000 51 -19.8152 2.00000 52 -19.8037 2.00000 53 -19.7944 2.00000 54 -19.7894 2.00000 55 -19.7798 2.00000 56 -19.7565 2.00000 57 -19.7542 2.00000 58 -19.7404 2.00000 59 -19.7270 2.00000 60 -19.7151 2.00000 61 -19.7056 2.00000 62 -19.6959 2.00000 63 -19.6878 2.00000 64 -19.6296 2.00000 65 -19.6205 2.00000 66 -19.6100 2.00000 67 -19.6003 2.00000 68 -19.5291 2.00000 69 -19.4239 2.00000 70 -19.1919 2.00000 71 -11.3919 2.00000 72 -11.3042 2.00000 73 -11.0392 2.00000 74 -10.9898 2.00000 75 -10.8893 2.00000 76 -10.7363 2.00000 77 -10.6213 2.00000 78 -10.6037 2.00000 79 -10.5933 2.00000 80 -10.4952 2.00000 81 -10.4581 2.00000 82 -10.4469 2.00000 83 -10.4219 2.00000 84 -10.2030 2.00000 85 -10.0103 2.00000 86 -9.8571 2.00000 87 -9.8212 2.00000 88 -9.6077 2.00000 89 -9.4741 2.00000 90 -9.2373 2.00000 91 -9.2087 2.00000 92 -9.1345 2.00000 93 -9.1196 2.00000 94 -9.0846 2.00000 95 -9.0619 2.00000 96 -9.0274 2.00000 97 -9.0029 2.00000 98 -8.9270 2.00000 99 -8.8412 2.00000 100 -8.7712 2.00000 101 -8.7450 2.00000 102 -8.5632 2.00000 103 -8.4120 2.00000 104 -8.3430 2.00000 105 -8.3292 2.00000 106 -8.1979 2.00000 107 -8.1291 2.00000 108 -8.0922 2.00000 109 -8.0793 2.00000 110 -8.0663 2.00000 111 -8.0541 2.00000 112 -8.0152 2.00000 113 -7.9614 2.00000 114 -7.9295 2.00000 115 -7.9109 2.00000 116 -7.8923 2.00000 117 -7.8770 2.00000 118 -7.8444 2.00000 119 -7.8054 2.00000 120 -7.7798 2.00000 121 -7.7175 2.00000 122 -7.6868 2.00000 123 -7.6789 2.00000 124 -7.6552 2.00000 125 -7.6259 2.00000 126 -7.6018 2.00000 127 -7.5912 2.00000 128 -7.5637 2.00000 129 -7.5251 2.00000 130 -7.5067 2.00000 131 -7.4800 2.00000 132 -7.4416 2.00000 133 -7.4370 2.00000 134 -7.4045 2.00000 135 -7.3434 2.00000 136 -7.3344 2.00000 137 -7.2630 2.00000 138 -6.9740 2.00000 139 -6.8952 2.00000 140 -6.7675 2.00000 141 -6.7061 2.00000 142 -6.3768 2.00000 143 -5.9739 2.00000 144 -5.8660 2.00000 145 -5.8026 2.00000 146 -5.7726 2.00000 147 -5.7475 2.00000 148 -5.6175 2.00000 149 -5.6063 2.00000 150 -5.5310 2.00000 151 -5.4877 2.00000 152 -5.4825 2.00000 153 -5.4607 2.00000 154 -5.4227 2.00000 155 -5.3722 2.00000 156 -5.3316 2.00000 157 -5.3278 2.00000 158 -5.2826 2.00000 159 -5.2784 2.00000 160 -5.2445 2.00000 161 -5.2337 2.00000 162 -5.1919 2.00000 163 -5.1881 2.00000 164 -5.1443 2.00000 165 -5.1322 2.00000 166 -5.1093 2.00000 167 -5.1027 2.00000 168 -5.0734 2.00000 169 -5.0558 2.00000 170 -5.0227 2.00000 171 -5.0135 2.00000 172 -4.9927 2.00000 173 -4.9684 2.00000 174 -4.9563 2.00000 175 -4.9103 2.00000 176 -4.9020 2.00000 177 -4.8429 2.00000 178 -4.8275 2.00000 179 -4.8090 2.00000 180 -4.7644 2.00000 181 -4.7535 2.00000 182 -4.7166 2.00000 183 -4.6841 2.00000 184 -4.6712 2.00000 185 -4.6480 2.00000 186 -4.6294 2.00000 187 -4.6034 2.00000 188 -4.5866 2.00000 189 -4.5479 2.00000 190 -4.5319 2.00000 191 -4.5072 2.00000 192 -4.4908 2.00000 193 -4.4658 2.00000 194 -4.4346 2.00000 195 -4.4072 2.00000 196 -4.3824 2.00000 197 -4.3576 2.00000 198 -4.3502 2.00000 199 -4.3180 2.00000 200 -4.2881 2.00000 201 -4.2395 2.00000 202 -4.2290 2.00000 203 -4.2123 2.00000 204 -4.1960 2.00000 205 -4.1819 2.00000 206 -4.1603 2.00000 207 -4.1426 2.00000 208 -4.1165 2.00000 209 -4.0939 2.00000 210 -4.0733 2.00000 211 -4.0545 2.00000 212 -4.0533 2.00000 213 -4.0448 2.00000 214 -4.0166 2.00000 215 -3.9912 2.00000 216 -3.9554 2.00000 217 -3.9360 2.00000 218 -3.8870 2.00000 219 -3.8727 2.00000 220 -3.8603 2.00000 221 -3.8464 2.00000 222 -3.8210 2.00000 223 -3.8085 2.00000 224 -3.7898 2.00000 225 -3.7539 2.00000 226 -3.7088 2.00000 227 -3.7024 2.00000 228 -3.6740 2.00000 229 -3.6649 2.00000 230 -3.6470 2.00000 231 -3.6256 2.00000 232 -3.6047 2.00000 233 -3.5825 2.00000 234 -3.5462 2.00000 235 -3.5189 2.00000 236 -3.5170 2.00000 237 -3.4912 2.00000 238 -3.4616 2.00000 239 -3.4284 2.00000 240 -3.3931 2.00000 241 -3.3422 2.00000 242 -3.3144 2.00000 243 -3.2998 2.00000 244 -3.2744 2.00000 245 -3.2696 2.00000 246 -3.2557 2.00000 247 -3.2162 2.00000 248 -3.2015 2.00000 249 -3.1800 2.00000 250 -3.1610 2.00000 251 -3.1302 2.00000 252 -3.1182 2.00000 253 -3.1062 2.00000 254 -3.0980 2.00000 255 -3.0799 2.00000 256 -3.0515 2.00000 257 -3.0415 2.00000 258 -3.0255 2.00000 259 -3.0020 2.00000 260 -2.9917 2.00000 261 -2.9639 2.00000 262 -2.9252 2.00000 263 -2.9089 2.00000 264 -2.8958 2.00000 265 -2.8712 2.00000 266 -2.8314 2.00000 267 -2.8186 2.00000 268 -2.7597 2.00000 269 -2.7377 2.00000 270 -2.7208 2.00000 271 -2.6808 2.00000 272 -2.6717 2.00000 273 -2.6508 2.00000 274 -2.6141 2.00000 275 -2.5959 2.00000 276 -2.5642 2.00000 277 -2.5603 2.00000 278 -2.5064 2.00000 279 -2.3711 2.00009 280 -1.9109 1.99454 281 2.9800 -0.00000 282 3.5181 -0.00000 283 3.5950 0.00000 284 3.8043 0.00000 285 4.0750 0.00000 286 4.1979 0.00000 287 4.5126 0.00000 288 4.6484 0.00000 289 4.7101 0.00000 290 4.7620 0.00000 291 4.8423 0.00000 292 4.9458 0.00000 293 5.0272 0.00000 294 5.1520 0.00000 295 5.2580 0.00000 296 5.4146 0.00000 297 5.4662 0.00000 298 5.5564 0.00000 299 5.6092 0.00000 300 5.6476 0.00000 301 5.7370 0.00000 302 5.7486 0.00000 303 5.8525 0.00000 304 5.9006 0.00000 305 5.9519 0.00000 306 5.9721 0.00000 307 6.0644 0.00000 308 6.1100 0.00000 309 6.1290 0.00000 310 6.1668 0.00000 311 6.2036 0.00000 312 6.2398 0.00000 313 6.3134 0.00000 314 6.3411 0.00000 315 6.3905 0.00000 316 6.4397 0.00000 317 6.4598 0.00000 318 6.5264 0.00000 319 6.5446 0.00000 320 6.5812 0.00000 321 6.6119 0.00000 322 6.6319 0.00000 323 6.6594 0.00000 324 6.7115 0.00000 325 6.7328 0.00000 326 6.7891 0.00000 327 6.8005 0.00000 328 6.8184 0.00000 329 6.8337 0.00000 330 6.8605 0.00000 331 6.8768 0.00000 332 6.8999 0.00000 333 6.9234 0.00000 334 6.9502 0.00000 335 6.9609 0.00000 336 6.9835 0.00000 337 7.0206 0.00000 338 7.0414 0.00000 339 7.0914 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1757 2.00000 2 -21.7161 2.00000 3 -21.6548 2.00000 4 -21.6051 2.00000 5 -21.5790 2.00000 6 -21.4935 2.00000 7 -21.4761 2.00000 8 -21.3826 2.00000 9 -21.3407 2.00000 10 -21.2978 2.00000 11 -21.2862 2.00000 12 -21.2678 2.00000 13 -21.2618 2.00000 14 -21.2510 2.00000 15 -21.2338 2.00000 16 -21.2244 2.00000 17 -21.0721 2.00000 18 -20.9770 2.00000 19 -20.8929 2.00000 20 -20.8348 2.00000 21 -20.7620 2.00000 22 -20.6911 2.00000 23 -20.6587 2.00000 24 -20.6113 2.00000 25 -20.5726 2.00000 26 -20.5493 2.00000 27 -20.5337 2.00000 28 -20.5068 2.00000 29 -20.4384 2.00000 30 -20.4059 2.00000 31 -20.3321 2.00000 32 -20.2666 2.00000 33 -20.2607 2.00000 34 -20.2481 2.00000 35 -20.1757 2.00000 36 -20.1478 2.00000 37 -20.0978 2.00000 38 -20.0528 2.00000 39 -20.0249 2.00000 40 -20.0060 2.00000 41 -19.9819 2.00000 42 -19.9584 2.00000 43 -19.9348 2.00000 44 -19.9127 2.00000 45 -19.8979 2.00000 46 -19.8803 2.00000 47 -19.8559 2.00000 48 -19.8460 2.00000 49 -19.8285 2.00000 50 -19.8237 2.00000 51 -19.8147 2.00000 52 -19.8034 2.00000 53 -19.7954 2.00000 54 -19.7823 2.00000 55 -19.7656 2.00000 56 -19.7631 2.00000 57 -19.7551 2.00000 58 -19.7306 2.00000 59 -19.7000 2.00000 60 -19.6955 2.00000 61 -19.6893 2.00000 62 -19.6816 2.00000 63 -19.6766 2.00000 64 -19.6745 2.00000 65 -19.6675 2.00000 66 -19.6596 2.00000 67 -19.6420 2.00000 68 -19.5296 2.00000 69 -19.4135 2.00000 70 -19.1908 2.00000 71 -11.4131 2.00000 72 -11.3505 2.00000 73 -11.0900 2.00000 74 -11.0147 2.00000 75 -10.7872 2.00000 76 -10.6921 2.00000 77 -10.6033 2.00000 78 -10.5459 2.00000 79 -10.5097 2.00000 80 -10.4884 2.00000 81 -10.4519 2.00000 82 -10.4376 2.00000 83 -10.3705 2.00000 84 -10.3694 2.00000 85 -9.9810 2.00000 86 -9.9572 2.00000 87 -9.8904 2.00000 88 -9.6360 2.00000 89 -9.3612 2.00000 90 -9.2231 2.00000 91 -9.1866 2.00000 92 -9.1524 2.00000 93 -9.1250 2.00000 94 -9.0945 2.00000 95 -9.0830 2.00000 96 -9.0545 2.00000 97 -8.9509 2.00000 98 -8.8699 2.00000 99 -8.7809 2.00000 100 -8.6837 2.00000 101 -8.5438 2.00000 102 -8.5263 2.00000 103 -8.4725 2.00000 104 -8.4456 2.00000 105 -8.3642 2.00000 106 -8.3184 2.00000 107 -8.2623 2.00000 108 -8.2082 2.00000 109 -8.1759 2.00000 110 -8.1050 2.00000 111 -8.0487 2.00000 112 -8.0347 2.00000 113 -7.9550 2.00000 114 -7.9392 2.00000 115 -7.8925 2.00000 116 -7.8574 2.00000 117 -7.8531 2.00000 118 -7.8014 2.00000 119 -7.7854 2.00000 120 -7.7481 2.00000 121 -7.7348 2.00000 122 -7.7114 2.00000 123 -7.6772 2.00000 124 -7.6314 2.00000 125 -7.6257 2.00000 126 -7.6165 2.00000 127 -7.5989 2.00000 128 -7.5533 2.00000 129 -7.5242 2.00000 130 -7.5119 2.00000 131 -7.4957 2.00000 132 -7.4748 2.00000 133 -7.4493 2.00000 134 -7.3825 2.00000 135 -7.3549 2.00000 136 -7.3166 2.00000 137 -7.2463 2.00000 138 -6.9677 2.00000 139 -6.8963 2.00000 140 -6.7943 2.00000 141 -6.7073 2.00000 142 -6.3241 2.00000 143 -5.9676 2.00000 144 -5.9215 2.00000 145 -5.7557 2.00000 146 -5.6920 2.00000 147 -5.5854 2.00000 148 -5.5763 2.00000 149 -5.5614 2.00000 150 -5.5341 2.00000 151 -5.4904 2.00000 152 -5.4688 2.00000 153 -5.4405 2.00000 154 -5.4278 2.00000 155 -5.3941 2.00000 156 -5.3884 2.00000 157 -5.3720 2.00000 158 -5.3464 2.00000 159 -5.2887 2.00000 160 -5.2608 2.00000 161 -5.2257 2.00000 162 -5.1990 2.00000 163 -5.1598 2.00000 164 -5.1322 2.00000 165 -5.1268 2.00000 166 -5.1057 2.00000 167 -5.0967 2.00000 168 -5.0456 2.00000 169 -5.0347 2.00000 170 -5.0104 2.00000 171 -4.9954 2.00000 172 -4.9805 2.00000 173 -4.9543 2.00000 174 -4.9246 2.00000 175 -4.8905 2.00000 176 -4.8585 2.00000 177 -4.8475 2.00000 178 -4.8172 2.00000 179 -4.7954 2.00000 180 -4.7842 2.00000 181 -4.7696 2.00000 182 -4.7302 2.00000 183 -4.7198 2.00000 184 -4.6970 2.00000 185 -4.6813 2.00000 186 -4.6610 2.00000 187 -4.6325 2.00000 188 -4.6254 2.00000 189 -4.5869 2.00000 190 -4.5533 2.00000 191 -4.5188 2.00000 192 -4.5031 2.00000 193 -4.4949 2.00000 194 -4.4796 2.00000 195 -4.4468 2.00000 196 -4.4150 2.00000 197 -4.3939 2.00000 198 -4.3794 2.00000 199 -4.2814 2.00000 200 -4.2752 2.00000 201 -4.2405 2.00000 202 -4.2226 2.00000 203 -4.2053 2.00000 204 -4.1861 2.00000 205 -4.1546 2.00000 206 -4.1454 2.00000 207 -4.1287 2.00000 208 -4.1011 2.00000 209 -4.0799 2.00000 210 -4.0583 2.00000 211 -4.0546 2.00000 212 -4.0291 2.00000 213 -4.0157 2.00000 214 -3.9919 2.00000 215 -3.9757 2.00000 216 -3.9519 2.00000 217 -3.9206 2.00000 218 -3.9130 2.00000 219 -3.8953 2.00000 220 -3.8749 2.00000 221 -3.8576 2.00000 222 -3.8165 2.00000 223 -3.7882 2.00000 224 -3.7669 2.00000 225 -3.7425 2.00000 226 -3.7337 2.00000 227 -3.7016 2.00000 228 -3.6809 2.00000 229 -3.6670 2.00000 230 -3.6292 2.00000 231 -3.5949 2.00000 232 -3.5689 2.00000 233 -3.5514 2.00000 234 -3.5467 2.00000 235 -3.5244 2.00000 236 -3.5029 2.00000 237 -3.4582 2.00000 238 -3.4446 2.00000 239 -3.4229 2.00000 240 -3.3715 2.00000 241 -3.3468 2.00000 242 -3.2985 2.00000 243 -3.2917 2.00000 244 -3.2794 2.00000 245 -3.2741 2.00000 246 -3.2624 2.00000 247 -3.2281 2.00000 248 -3.2107 2.00000 249 -3.2085 2.00000 250 -3.1709 2.00000 251 -3.1609 2.00000 252 -3.1486 2.00000 253 -3.1278 2.00000 254 -3.1215 2.00000 255 -3.0861 2.00000 256 -3.0675 2.00000 257 -3.0387 2.00000 258 -3.0337 2.00000 259 -3.0103 2.00000 260 -2.9785 2.00000 261 -2.9701 2.00000 262 -2.9555 2.00000 263 -2.9298 2.00000 264 -2.8994 2.00000 265 -2.8966 2.00000 266 -2.8226 2.00000 267 -2.7891 2.00000 268 -2.7559 2.00000 269 -2.7512 2.00000 270 -2.7145 2.00000 271 -2.6803 2.00000 272 -2.6718 2.00000 273 -2.6556 2.00000 274 -2.6127 2.00000 275 -2.6047 2.00000 276 -2.5735 2.00000 277 -2.5099 2.00000 278 -2.4831 2.00000 279 -2.3967 2.00004 280 -1.9159 2.00552 281 3.1776 -0.00000 282 3.4173 -0.00000 283 3.5702 -0.00000 284 3.5912 0.00000 285 4.1182 0.00000 286 4.1776 0.00000 287 4.5401 0.00000 288 4.6157 0.00000 289 4.6669 0.00000 290 4.7039 0.00000 291 4.8433 0.00000 292 5.0027 0.00000 293 5.1500 0.00000 294 5.1888 0.00000 295 5.3105 0.00000 296 5.3695 0.00000 297 5.5514 0.00000 298 5.5935 0.00000 299 5.5979 0.00000 300 5.6587 0.00000 301 5.7149 0.00000 302 5.7285 0.00000 303 5.7765 0.00000 304 5.8541 0.00000 305 5.8789 0.00000 306 5.9520 0.00000 307 6.0366 0.00000 308 6.1161 0.00000 309 6.1429 0.00000 310 6.1621 0.00000 311 6.2094 0.00000 312 6.2825 0.00000 313 6.3431 0.00000 314 6.3890 0.00000 315 6.4364 0.00000 316 6.4599 0.00000 317 6.4797 0.00000 318 6.4946 0.00000 319 6.5235 0.00000 320 6.5489 0.00000 321 6.5660 0.00000 322 6.6058 0.00000 323 6.6427 0.00000 324 6.6598 0.00000 325 6.6728 0.00000 326 6.7298 0.00000 327 6.8057 0.00000 328 6.8157 0.00000 329 6.8329 0.00000 330 6.8618 0.00000 331 6.8770 0.00000 332 6.9246 0.00000 333 6.9356 0.00000 334 6.9691 0.00000 335 7.0365 0.00000 336 7.0550 0.00000 337 7.0715 0.00000 338 7.1075 0.00000 339 7.1349 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1574 2.00000 2 -21.6779 2.00000 3 -21.6341 2.00000 4 -21.5756 2.00000 5 -21.5579 2.00000 6 -21.5106 2.00000 7 -21.4972 2.00000 8 -21.4528 2.00000 9 -21.4325 2.00000 10 -21.4207 2.00000 11 -21.3405 2.00000 12 -21.3183 2.00000 13 -21.2327 2.00000 14 -21.2151 2.00000 15 -21.1496 2.00000 16 -21.1169 2.00000 17 -21.0073 2.00000 18 -20.9727 2.00000 19 -20.9207 2.00000 20 -20.8414 2.00000 21 -20.8250 2.00000 22 -20.7499 2.00000 23 -20.7113 2.00000 24 -20.6122 2.00000 25 -20.5918 2.00000 26 -20.5629 2.00000 27 -20.4492 2.00000 28 -20.4183 2.00000 29 -20.3899 2.00000 30 -20.3520 2.00000 31 -20.3108 2.00000 32 -20.2732 2.00000 33 -20.2105 2.00000 34 -20.1512 2.00000 35 -20.1301 2.00000 36 -20.1032 2.00000 37 -20.0919 2.00000 38 -20.0831 2.00000 39 -20.0623 2.00000 40 -20.0514 2.00000 41 -20.0349 2.00000 42 -19.9836 2.00000 43 -19.9488 2.00000 44 -19.9313 2.00000 45 -19.8958 2.00000 46 -19.8804 2.00000 47 -19.8735 2.00000 48 -19.8428 2.00000 49 -19.8318 2.00000 50 -19.8165 2.00000 51 -19.8153 2.00000 52 -19.8016 2.00000 53 -19.7993 2.00000 54 -19.7922 2.00000 55 -19.7900 2.00000 56 -19.7595 2.00000 57 -19.7505 2.00000 58 -19.7383 2.00000 59 -19.7352 2.00000 60 -19.7232 2.00000 61 -19.7014 2.00000 62 -19.6819 2.00000 63 -19.6783 2.00000 64 -19.6659 2.00000 65 -19.6647 2.00000 66 -19.6584 2.00000 67 -19.6381 2.00000 68 -19.5294 2.00000 69 -19.4117 2.00000 70 -19.1918 2.00000 71 -11.2195 2.00000 72 -11.1166 2.00000 73 -11.0582 2.00000 74 -11.0269 2.00000 75 -10.9620 2.00000 76 -10.8444 2.00000 77 -10.7778 2.00000 78 -10.7099 2.00000 79 -10.6010 2.00000 80 -10.5833 2.00000 81 -10.4853 2.00000 82 -10.3713 2.00000 83 -10.2497 2.00000 84 -10.2036 2.00000 85 -10.0070 2.00000 86 -9.8564 2.00000 87 -9.7299 2.00000 88 -9.6222 2.00000 89 -9.4706 2.00000 90 -9.3924 2.00000 91 -9.3279 2.00000 92 -9.1628 2.00000 93 -9.1132 2.00000 94 -9.0402 2.00000 95 -8.9982 2.00000 96 -8.9286 2.00000 97 -8.8760 2.00000 98 -8.8004 2.00000 99 -8.6985 2.00000 100 -8.6812 2.00000 101 -8.6557 2.00000 102 -8.5626 2.00000 103 -8.5010 2.00000 104 -8.4775 2.00000 105 -8.3916 2.00000 106 -8.3593 2.00000 107 -8.3304 2.00000 108 -8.2425 2.00000 109 -8.1738 2.00000 110 -8.0756 2.00000 111 -8.0419 2.00000 112 -7.9811 2.00000 113 -7.9739 2.00000 114 -7.9120 2.00000 115 -7.8531 2.00000 116 -7.8296 2.00000 117 -7.8261 2.00000 118 -7.7905 2.00000 119 -7.7663 2.00000 120 -7.7477 2.00000 121 -7.7281 2.00000 122 -7.7071 2.00000 123 -7.6990 2.00000 124 -7.6495 2.00000 125 -7.6394 2.00000 126 -7.6003 2.00000 127 -7.5923 2.00000 128 -7.5837 2.00000 129 -7.5379 2.00000 130 -7.5257 2.00000 131 -7.4924 2.00000 132 -7.4739 2.00000 133 -7.4318 2.00000 134 -7.3958 2.00000 135 -7.3749 2.00000 136 -7.3439 2.00000 137 -7.2950 2.00000 138 -6.9761 2.00000 139 -6.8914 2.00000 140 -6.7727 2.00000 141 -6.6822 2.00000 142 -6.3740 2.00000 143 -5.9703 2.00000 144 -5.8529 2.00000 145 -5.7701 2.00000 146 -5.6397 2.00000 147 -5.6249 2.00000 148 -5.6064 2.00000 149 -5.5906 2.00000 150 -5.5232 2.00000 151 -5.4808 2.00000 152 -5.4643 2.00000 153 -5.4198 2.00000 154 -5.4100 2.00000 155 -5.3829 2.00000 156 -5.3606 2.00000 157 -5.3309 2.00000 158 -5.3012 2.00000 159 -5.2738 2.00000 160 -5.2436 2.00000 161 -5.2304 2.00000 162 -5.2208 2.00000 163 -5.1964 2.00000 164 -5.1522 2.00000 165 -5.1477 2.00000 166 -5.1324 2.00000 167 -5.0911 2.00000 168 -5.0857 2.00000 169 -5.0688 2.00000 170 -5.0373 2.00000 171 -5.0041 2.00000 172 -4.9696 2.00000 173 -4.9440 2.00000 174 -4.9174 2.00000 175 -4.8676 2.00000 176 -4.8493 2.00000 177 -4.8305 2.00000 178 -4.8208 2.00000 179 -4.7984 2.00000 180 -4.7940 2.00000 181 -4.7568 2.00000 182 -4.7428 2.00000 183 -4.7305 2.00000 184 -4.7081 2.00000 185 -4.6991 2.00000 186 -4.6678 2.00000 187 -4.6307 2.00000 188 -4.6182 2.00000 189 -4.5983 2.00000 190 -4.5543 2.00000 191 -4.5457 2.00000 192 -4.5195 2.00000 193 -4.4851 2.00000 194 -4.4417 2.00000 195 -4.4079 2.00000 196 -4.3779 2.00000 197 -4.3358 2.00000 198 -4.3052 2.00000 199 -4.2846 2.00000 200 -4.2647 2.00000 201 -4.2356 2.00000 202 -4.2004 2.00000 203 -4.1858 2.00000 204 -4.1751 2.00000 205 -4.1479 2.00000 206 -4.1314 2.00000 207 -4.1234 2.00000 208 -4.0946 2.00000 209 -4.0852 2.00000 210 -4.0642 2.00000 211 -4.0544 2.00000 212 -4.0403 2.00000 213 -3.9953 2.00000 214 -3.9782 2.00000 215 -3.9596 2.00000 216 -3.9408 2.00000 217 -3.9366 2.00000 218 -3.9051 2.00000 219 -3.8862 2.00000 220 -3.8592 2.00000 221 -3.8450 2.00000 222 -3.8367 2.00000 223 -3.8006 2.00000 224 -3.7945 2.00000 225 -3.7836 2.00000 226 -3.7746 2.00000 227 -3.7313 2.00000 228 -3.7110 2.00000 229 -3.6991 2.00000 230 -3.6685 2.00000 231 -3.6461 2.00000 232 -3.6228 2.00000 233 -3.6139 2.00000 234 -3.5480 2.00000 235 -3.5208 2.00000 236 -3.5120 2.00000 237 -3.4834 2.00000 238 -3.4200 2.00000 239 -3.4027 2.00000 240 -3.3835 2.00000 241 -3.3567 2.00000 242 -3.3507 2.00000 243 -3.3461 2.00000 244 -3.2781 2.00000 245 -3.2465 2.00000 246 -3.2291 2.00000 247 -3.2184 2.00000 248 -3.1913 2.00000 249 -3.1540 2.00000 250 -3.1357 2.00000 251 -3.1221 2.00000 252 -3.1104 2.00000 253 -3.0875 2.00000 254 -3.0785 2.00000 255 -3.0644 2.00000 256 -3.0544 2.00000 257 -3.0376 2.00000 258 -3.0214 2.00000 259 -2.9930 2.00000 260 -2.9846 2.00000 261 -2.9738 2.00000 262 -2.9460 2.00000 263 -2.9362 2.00000 264 -2.9010 2.00000 265 -2.8497 2.00000 266 -2.8333 2.00000 267 -2.8104 2.00000 268 -2.8013 2.00000 269 -2.7757 2.00000 270 -2.7327 2.00000 271 -2.6755 2.00000 272 -2.6710 2.00000 273 -2.6274 2.00000 274 -2.6161 2.00000 275 -2.6017 2.00000 276 -2.5834 2.00000 277 -2.5723 2.00000 278 -2.5385 2.00000 279 -2.3994 2.00004 280 -1.9107 1.99417 281 3.3784 -0.00000 282 3.7137 0.00000 283 3.9216 0.00000 284 3.9720 0.00000 285 4.0081 0.00000 286 4.0343 0.00000 287 4.1950 0.00000 288 4.2664 0.00000 289 4.5189 0.00000 290 4.5975 0.00000 291 4.6921 0.00000 292 4.7338 0.00000 293 4.9626 0.00000 294 5.0837 0.00000 295 5.2189 0.00000 296 5.2668 0.00000 297 5.3715 0.00000 298 5.4073 0.00000 299 5.5233 0.00000 300 5.5646 0.00000 301 5.6443 0.00000 302 5.7401 0.00000 303 5.8673 0.00000 304 5.9787 0.00000 305 6.0548 0.00000 306 6.1168 0.00000 307 6.1623 0.00000 308 6.2474 0.00000 309 6.2526 0.00000 310 6.3172 0.00000 311 6.3926 0.00000 312 6.4044 0.00000 313 6.4074 0.00000 314 6.4536 0.00000 315 6.4657 0.00000 316 6.5118 0.00000 317 6.5435 0.00000 318 6.5665 0.00000 319 6.5925 0.00000 320 6.6117 0.00000 321 6.6609 0.00000 322 6.6882 0.00000 323 6.7378 0.00000 324 6.7392 0.00000 325 6.7838 0.00000 326 6.8085 0.00000 327 6.8417 0.00000 328 6.8550 0.00000 329 6.8686 0.00000 330 6.8973 0.00000 331 6.9215 0.00000 332 6.9297 0.00000 333 6.9432 0.00000 334 6.9763 0.00000 335 7.0000 0.00000 336 7.0091 0.00000 337 7.0436 0.00000 338 7.0913 0.00000 339 7.1424 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.199 26.791 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002 26.791 37.391 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003 -0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000 -0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000 -0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.985 -0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000 -0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001 -0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902 total augmentation occupancy for first ion, spin component: 1 13.356 -7.078 0.198 0.011 0.074 -0.081 -0.006 -0.033 -7.078 3.881 -0.117 -0.006 -0.042 0.047 0.003 0.019 0.198 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046 0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009 0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965 -0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017 -0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003 -0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57461.91913 57322.64077-68786.32042 -15.26598 335.58272 -108.54121 Hartree 67519.56578 67096.27331-56635.08274 25.06715 331.57785 -17.73620 E(xc) -2610.91102 -2609.40549 -2610.48614 0.74463 -0.17238 -0.27388 Local ************************117530.79149 13.38397 -671.50335 85.41991 n-local -804.34109 -796.05033 -781.77295 -9.82655 -0.93725 -4.15768 augment 336.87306 331.77320 329.12068 -0.23175 0.40438 3.03497 Kinetic 10552.82065 10470.56836 10426.81453 -5.01160 5.73768 45.76355 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7969753 -25.8915713 -43.3383595 8.8598626 0.6896500 3.5094473 in kB -12.0978810 -18.6481877 -31.2140910 6.3812420 0.4967147 2.5276501 external PRESSURE = -20.6533865 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.489E+01 0.112E+02 0.732E+02 -.443E+01 -.103E+02 -.730E+02 -.455E+00 -.753E+00 -.870E-01 -.118E-03 -.144E-03 0.672E-05 0.231E+01 0.781E+01 0.231E+03 -.245E+01 -.759E+01 -.231E+03 0.692E-01 -.272E+00 -.366E+00 0.131E-04 -.259E-04 0.191E-03 0.410E+02 0.582E+02 -.455E+03 -.408E+02 -.591E+02 0.455E+03 -.148E+00 0.932E+00 -.418E+00 -.183E-03 -.114E-03 0.345E-03 0.225E+01 -.920E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 0.829E-04 -.295E-03 0.350E-03 0.189E+02 -.397E+00 -.761E+02 -.162E+02 0.151E+01 0.768E+02 -.297E+01 -.676E+00 -.127E+01 -.246E-03 -.123E-03 -.533E-04 0.817E+01 0.285E+00 0.375E+03 -.798E+01 -.110E+00 -.375E+03 -.191E+00 -.158E+00 0.239E+00 -.103E-03 -.771E-04 0.424E-03 -.824E+01 0.856E+01 -.211E+03 0.202E+01 -.603E+01 0.212E+03 0.633E+01 -.259E+01 -.132E+01 0.579E-04 -.286E-03 0.655E-04 0.101E+00 -.111E+00 0.746E+02 -.218E+00 -.778E-01 -.743E+02 0.106E-01 -.213E-01 -.248E-01 -.690E-04 0.904E-04 -.612E-05 -.322E+00 0.562E+01 0.228E+03 0.224E+00 -.526E+01 -.227E+03 0.798E-01 -.353E+00 -.305E+00 0.265E-04 0.302E-04 0.186E-03 0.307E+02 -.614E+02 -.438E+03 -.322E+02 0.609E+02 0.438E+03 0.147E+01 0.655E+00 0.492E+00 -.917E-04 0.154E-03 0.644E-03 0.303E+01 -.144E+02 0.509E+03 -.328E+01 0.171E+02 -.511E+03 0.246E+00 -.262E+01 0.156E+01 0.620E-04 0.201E-04 0.267E-03 0.113E+02 0.207E+01 -.104E+03 -.108E+02 -.252E+01 0.103E+03 -.115E+00 0.262E+00 0.871E+00 -.226E-03 0.904E-04 0.937E-04 0.664E+01 -.219E+01 0.374E+03 -.658E+01 0.218E+01 -.374E+03 -.710E-01 -.318E-01 0.318E+00 -.995E-04 0.117E-03 0.388E-03 0.369E+01 0.147E+02 -.271E+03 -.291E+01 -.140E+02 0.272E+03 -.784E+00 -.673E+00 -.110E+01 -.628E-04 0.257E-03 0.106E-03 -.406E+01 -.155E+01 0.809E+02 0.413E+01 0.113E+01 -.812E+02 -.399E-01 0.388E+00 0.186E+00 0.487E-04 -.807E-04 0.743E-04 -.649E+01 0.639E+01 0.227E+03 0.648E+01 -.609E+01 -.227E+03 0.806E-01 -.317E+00 0.185E+00 0.505E-05 -.299E-04 0.248E-03 -.425E+02 0.926E+02 -.487E+03 0.396E+02 -.882E+02 0.485E+03 0.278E+01 -.446E+01 0.201E+01 0.435E-04 -.997E-04 0.269E-03 -.578E+01 -.440E+01 0.511E+03 0.539E+01 0.716E+01 -.512E+03 0.443E+00 -.278E+01 0.152E+01 0.630E-04 -.326E-03 0.447E-03 0.912E+00 -.162E+02 -.653E+02 -.147E+01 0.174E+02 0.650E+02 0.316E+00 -.363E+00 0.131E+00 0.232E-03 -.151E-03 -.116E-03 -.127E+01 0.709E+00 0.381E+03 0.131E+01 -.694E+00 -.380E+03 -.148E-01 0.276E-01 -.386E+00 0.853E-04 -.115E-03 0.418E-03 -.840E+01 -.224E+02 -.228E+03 0.112E+02 0.222E+02 0.227E+03 -.281E+01 0.162E+00 0.148E+01 -.106E-04 -.333E-03 0.247E-03 -.310E+01 -.847E+01 0.748E+02 0.291E+01 0.751E+01 -.743E+02 0.130E+00 0.893E+00 -.279E+00 0.324E-04 0.110E-03 -.102E-04 -.130E-02 0.449E+01 0.232E+03 0.365E+00 -.426E+01 -.232E+03 -.304E+00 -.197E+00 0.190E+00 0.709E-06 0.200E-04 0.235E-03 -.350E+02 -.730E+02 -.459E+03 0.305E+02 0.744E+02 0.464E+03 0.446E+01 -.139E+01 -.528E+01 0.137E-03 0.324E-04 0.389E-03 -.653E+01 -.675E+01 0.512E+03 0.600E+01 0.954E+01 -.513E+03 0.569E+00 -.278E+01 0.154E+01 0.881E-04 0.231E-04 0.421E-03 -.387E+01 0.226E+01 -.103E+03 0.292E+01 -.383E+01 0.101E+03 0.128E+01 0.901E+00 0.220E+01 0.245E-03 0.126E-03 0.791E-04 -.267E+01 -.645E+01 0.385E+03 0.245E+01 0.608E+01 -.385E+03 0.211E+00 0.378E+00 -.130E+00 0.799E-04 0.123E-03 0.404E-03 -.300E+02 0.181E+02 -.281E+03 0.266E+02 -.184E+02 0.280E+03 0.332E+01 0.186E+00 0.734E+00 0.107E-04 0.240E-03 0.238E-03 -.264E+02 0.217E+02 -.546E+03 0.297E+02 -.214E+02 0.543E+03 -.339E+01 -.132E+00 0.251E+01 -.103E-03 -.161E-03 0.659E-03 -.112E+02 0.645E+02 -.566E+03 0.842E+01 -.635E+02 0.563E+03 0.285E+01 -.107E+01 0.257E+01 0.367E-03 -.348E-03 0.369E-03 0.268E+02 -.269E+02 -.554E+03 -.195E+02 0.250E+02 0.557E+03 -.724E+01 0.207E+01 -.275E+01 0.553E-04 0.283E-04 0.350E-03 0.762E+02 -.480E+02 0.902E+03 -.961E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.145E-03 0.185E-04 0.105E-03 0.524E+02 -.250E+02 -.117E+03 -.628E+02 0.371E+02 0.130E+03 0.103E+02 -.122E+02 -.129E+02 -.249E-03 -.143E-04 -.258E-04 0.108E+03 0.544E+01 0.457E+03 -.132E+03 -.715E+01 -.457E+03 0.240E+02 0.174E+01 -.388E+00 -.841E-04 -.127E-03 0.515E-03 0.837E+02 0.102E+03 -.343E+03 -.921E+02 -.113E+03 0.324E+03 0.838E+01 0.106E+02 0.184E+02 -.601E-04 -.243E-03 0.199E-03 -.381E+02 0.794E+02 0.863E+03 0.316E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.673E-04 -.580E-03 0.102E-03 -.616E+02 -.280E+02 0.700E+02 0.800E+02 0.376E+02 -.789E+02 -.184E+02 -.978E+01 0.877E+01 -.252E-03 -.181E-03 -.103E-03 -.857E+02 0.654E+01 0.447E+03 0.107E+03 -.911E+01 -.447E+03 -.211E+02 0.248E+01 -.204E+00 -.577E-04 -.388E-04 0.646E-03 0.234E+02 -.243E+02 -.615E+03 -.142E+02 0.106E+02 0.632E+03 -.927E+01 0.137E+02 -.170E+02 -.503E-04 -.422E-04 0.373E-03 0.168E+02 0.975E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.370E+01 0.230E+02 0.423E+01 -.121E-03 -.199E-03 0.786E-03 0.605E+02 -.670E+01 -.911E+02 -.744E+02 0.387E+01 0.755E+02 0.135E+02 0.217E+01 0.168E+02 0.266E-03 -.221E-03 -.179E-03 0.167E+02 -.937E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.456E+01 -.154E-03 -.739E-04 0.708E-03 0.495E+02 -.833E+02 -.321E+03 -.544E+02 0.100E+03 0.337E+03 0.484E+01 -.170E+02 -.161E+02 -.257E-03 -.285E-03 -.186E-03 -.213E+02 0.976E+02 0.159E+03 0.281E+02 -.119E+03 -.150E+03 -.678E+01 0.217E+02 -.911E+01 -.525E-04 -.166E-05 0.301E-04 0.813E+02 0.915E+02 -.859E+03 -.845E+02 -.752E+02 0.890E+03 0.315E+01 -.162E+02 -.311E+02 -.421E-03 0.188E-03 0.499E-03 -.254E+02 -.453E+02 0.302E+03 0.319E+02 0.585E+02 -.313E+03 -.655E+01 -.132E+02 0.105E+02 -.284E-04 -.118E-03 0.225E-03 -.611E+02 0.117E+03 -.936E+03 0.656E+02 -.125E+03 0.959E+03 -.444E+01 0.780E+01 -.226E+02 -.121E-04 -.595E-04 0.888E-03 0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.251E-03 -.139E-03 0.617E-03 0.739E+02 -.455E+02 -.689E+02 -.893E+02 0.547E+02 0.783E+02 0.152E+02 -.897E+01 -.981E+01 -.132E-03 -.129E-04 -.189E-03 0.103E+03 -.333E+00 0.455E+03 -.127E+03 -.113E+01 -.455E+03 0.241E+02 0.153E+01 -.578E+00 -.427E-04 0.110E-03 0.536E-03 -.725E+02 -.967E+01 -.429E+03 0.911E+02 -.266E+01 0.416E+03 -.186E+02 0.123E+02 0.126E+02 -.266E-04 0.318E-03 0.218E-03 -.462E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.160E+02 -.104E-03 0.268E-03 0.247E-03 -.506E+02 -.415E+02 0.589E+02 0.652E+02 0.521E+02 -.698E+02 -.146E+02 -.104E+02 0.109E+02 -.183E-03 0.136E-03 -.719E-04 -.892E+02 0.386E+01 0.447E+03 0.111E+03 -.558E+01 -.446E+03 -.219E+02 0.167E+01 -.336E+00 -.589E-04 0.361E-04 0.562E-03 -.693E+02 0.743E+02 -.701E+03 0.898E+02 -.823E+02 0.718E+03 -.205E+02 0.808E+01 -.169E+02 0.154E-03 0.150E-03 0.295E-03 0.100E+02 0.949E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.225E+01 0.232E+02 0.233E+01 -.115E-03 0.229E-03 0.789E-03 0.457E+02 0.273E+02 -.142E+03 -.570E+02 -.314E+02 0.125E+03 0.116E+02 0.422E+01 0.171E+02 0.157E-03 0.205E-03 -.128E-03 0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.161E+01 -.211E+02 -.391E+01 -.184E-03 0.173E-03 0.541E-03 0.614E+02 0.839E+01 -.403E+03 -.733E+02 -.685E+01 0.420E+03 0.118E+02 -.150E+01 -.168E+02 -.294E-03 0.180E-03 0.215E-04 -.354E+02 0.766E+02 0.131E+03 0.449E+02 -.957E+02 -.118E+03 -.935E+01 0.192E+02 -.133E+02 -.571E-04 0.105E-03 -.493E-04 -.410E+02 -.396E+02 0.345E+03 0.518E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.158E+02 -.394E-04 0.171E-04 0.309E-03 -.109E+03 -.651E+02 -.918E+03 0.119E+03 0.717E+02 0.941E+03 -.945E+01 -.644E+01 -.229E+02 0.835E-04 -.247E-03 0.101E-02 0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.410E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 0.675E-04 0.880E-04 0.480E-03 0.525E+02 -.180E+02 -.119E+03 -.656E+02 0.318E+02 0.134E+03 0.132E+02 -.138E+02 -.145E+02 0.239E-03 -.259E-04 -.498E-04 0.600E+02 0.411E+02 0.544E+03 -.762E+02 -.519E+02 -.556E+03 0.162E+02 0.108E+02 0.120E+02 0.946E-04 -.120E-03 0.648E-03 -.170E+02 0.113E+03 -.347E+03 0.686E+01 -.128E+03 0.328E+03 0.101E+02 0.149E+02 0.189E+02 0.132E-03 -.353E-03 0.676E-04 -.575E+02 0.824E+02 0.855E+03 0.542E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.167E+02 0.248E-03 -.524E-03 0.294E-03 -.787E+02 -.450E+02 0.116E+03 0.968E+02 0.565E+02 -.130E+03 -.180E+02 -.115E+02 0.134E+02 0.105E-03 -.182E-03 -.379E-04 -.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.328E+03 -.714E+01 0.123E+02 -.157E+02 0.281E-04 -.451E-04 0.524E-03 -.698E+02 -.108E+03 -.491E+03 0.796E+02 0.132E+03 0.485E+03 -.983E+01 -.240E+02 0.592E+01 -.140E-03 -.212E-03 0.446E-03 -.211E-01 0.701E+02 0.696E+03 0.444E+00 -.869E+02 -.699E+03 -.350E+00 0.168E+02 0.353E+01 0.181E-03 -.226E-03 0.624E-03 0.822E+01 0.630E+02 -.127E+03 -.124E+02 -.788E+02 0.113E+03 0.539E+01 0.155E+02 0.122E+02 -.196E-03 -.230E-03 0.408E-04 0.549E+01 -.823E+02 0.642E+03 -.830E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.502E+01 0.621E-04 -.159E-03 0.833E-03 -.962E+01 -.146E+03 -.322E+03 0.251E+01 0.167E+03 0.335E+03 0.708E+01 -.211E+02 -.137E+02 0.293E-03 -.231E-03 -.649E-04 -.313E+02 0.591E+02 0.146E+03 0.364E+02 -.743E+02 -.134E+03 -.524E+01 0.152E+02 -.119E+02 0.110E-04 -.117E-04 0.224E-03 0.121E+02 0.207E+03 -.906E+03 -.184E+02 -.229E+03 0.923E+03 0.614E+01 0.215E+02 -.165E+02 0.294E-03 -.184E-03 0.693E-03 -.147E+02 -.615E+02 0.290E+03 0.181E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.891E+01 0.791E-04 -.725E-04 0.240E-03 0.730E+02 0.129E+03 -.993E+03 -.847E+02 -.133E+03 0.102E+04 0.117E+02 0.346E+01 -.297E+02 0.923E-04 -.352E-04 0.609E-03 0.709E+02 -.472E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 0.649E-04 -.284E-03 0.907E-03 0.449E+02 -.586E+02 -.111E+03 -.560E+02 0.707E+02 0.126E+03 0.109E+02 -.121E+02 -.155E+02 0.270E-03 0.454E-05 -.314E-03 0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 0.977E-04 0.132E-03 0.735E-03 -.128E+02 0.734E+01 -.491E+03 0.136E+02 -.230E+02 0.481E+03 -.734E+00 0.157E+02 0.104E+02 0.332E-04 0.129E-03 0.240E-03 -.550E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.438E+01 0.289E+02 -.167E+02 0.246E-03 0.263E-03 0.587E-03 -.609E+02 -.366E+02 0.809E+02 0.760E+02 0.486E+02 -.938E+02 -.151E+02 -.119E+02 0.128E+02 0.942E-04 0.166E-03 -.601E-05 -.508E+02 0.348E+02 0.358E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.134E+02 0.575E-04 0.856E-04 0.481E-03 -.104E+03 0.591E+02 -.650E+03 0.121E+03 -.671E+02 0.658E+03 -.176E+02 0.806E+01 -.829E+01 0.163E-04 0.140E-03 0.270E-03 0.447E+01 0.491E+02 0.701E+03 -.454E+01 -.641E+02 -.705E+03 0.146E+00 0.150E+02 0.374E+01 0.161E-03 0.257E-03 0.552E-03 0.454E+02 0.621E+02 -.184E+03 -.595E+02 -.757E+02 0.168E+03 0.132E+02 0.140E+02 0.173E+02 -.161E-03 0.184E-03 -.835E-04 0.117E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.403E+01 0.955E-04 0.155E-03 0.683E-03 0.233E+02 0.150E+02 -.389E+03 -.333E+02 -.885E+01 0.401E+03 0.100E+02 -.609E+01 -.123E+02 0.219E-03 0.233E-03 0.903E-04 -.363E+02 0.227E+02 0.127E+03 0.460E+02 -.301E+02 -.112E+03 -.973E+01 0.741E+01 -.145E+02 -.342E-04 0.858E-04 0.107E-03 0.387E+02 -.108E+03 -.642E+03 -.554E+02 0.108E+03 0.623E+03 0.165E+02 0.674E+00 0.189E+02 0.296E-03 0.396E-04 0.657E-03 -.233E+02 -.528E+02 0.302E+03 0.290E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.505E-04 0.696E-04 0.257E-03 0.688E+02 -.142E+03 -.793E+03 -.512E+02 0.134E+03 0.788E+03 -.177E+02 0.774E+01 0.555E+01 0.235E-04 0.965E-05 0.841E-03 0.384E+02 0.104E+03 -.916E+03 -.434E+02 -.107E+03 0.929E+03 0.505E+01 0.282E+01 -.134E+02 0.253E-03 -.210E-03 0.936E-03 -.373E+01 -.283E+01 -.491E+03 -.162E+02 0.275E+02 0.483E+03 0.199E+02 -.248E+02 0.812E+01 0.395E-03 -.301E-03 0.242E-03 -.941E+02 -.169E+03 -.941E+03 0.123E+03 0.163E+03 0.968E+03 -.292E+02 0.552E+01 -.264E+02 -.730E-04 -.179E-05 0.350E-03 -.940E+02 0.758E+01 -.921E+03 0.115E+03 0.235E+02 0.932E+03 -.214E+02 -.310E+02 -.107E+02 -.381E-03 -.196E-03 0.127E-02 0.960E+02 -.157E+03 -.707E+03 -.107E+03 0.182E+03 0.683E+03 0.108E+02 -.253E+02 0.238E+02 -.269E-03 -.603E-05 0.711E-03 -.101E+03 0.767E+02 -.913E+03 0.874E+02 -.103E+03 0.936E+03 0.136E+02 0.259E+02 -.232E+02 0.346E-03 -.386E-03 0.426E-03 0.153E+03 -.118E+03 -.870E+03 -.181E+03 0.123E+03 0.854E+03 0.290E+02 -.498E+01 0.145E+02 -.158E-03 -.486E-03 0.226E-03 -.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.469E-04 0.103E-03 0.140E-04 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.927E-04 -.130E-03 0.745E-04 -.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.523E-04 0.116E-03 0.751E-04 -.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.886E-04 0.517E-04 0.782E-04 -.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.606E-04 0.111E-03 0.546E-04 -.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.559E-05 -.119E-03 0.746E-04 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.505E-04 0.105E-03 0.123E-03 -.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.196E-04 0.426E-04 0.951E-04 -.310E+02 0.438E+02 -.302E+02 0.363E+02 -.472E+02 0.259E+02 -.542E+01 0.354E+01 0.427E+01 0.100E-03 -.566E-04 0.344E-04 0.466E+02 0.546E+02 -.937E+02 -.524E+02 -.593E+02 0.903E+02 0.579E+01 0.464E+01 0.345E+01 0.100E-04 0.110E-03 0.114E-03 0.498E+02 -.753E+02 -.144E+03 -.550E+02 0.817E+02 0.144E+03 0.522E+01 -.632E+01 0.624E+00 0.715E-04 -.401E-04 0.608E-04 -.248E+02 0.753E+02 -.160E+03 0.272E+02 -.830E+02 0.161E+03 -.243E+01 0.775E+01 -.362E+00 -.873E-04 0.400E-04 0.168E-03 0.328E+02 -.233E+01 -.196E+03 -.373E+02 -.467E+00 0.202E+03 0.454E+01 0.275E+01 -.632E+01 -.447E-04 -.301E-04 0.124E-03 -.860E+02 -.396E+02 -.147E+03 0.935E+02 0.437E+02 0.146E+03 -.732E+01 -.408E+01 0.287E+00 0.138E-03 -.329E-04 0.310E-04 -.175E+02 -.264E+02 -.195E+03 0.215E+02 0.273E+02 0.203E+03 -.355E+01 -.979E+00 -.797E+01 0.747E-06 -.850E-04 -.553E-04 0.519E+02 -.644E+02 -.190E+03 -.538E+02 0.672E+02 0.196E+03 0.176E+01 -.282E+01 -.625E+01 0.868E-05 -.738E-04 0.124E-04 ----------------------------------------------------------------------------------------------- -.103E+03 -.771E+02 0.630E+02 0.327E-12 0.142E-12 0.310E-11 0.103E+03 0.771E+02 -.630E+02 0.186E-02 -.402E-02 0.338E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.002328 0.098958 0.134337 3.60745 1.20693 7.19747 -0.069899 -0.054549 0.003509 2.95206 0.86934 14.27587 0.011410 0.010788 -0.001847 0.94443 3.87244 3.50819 -0.011943 -0.033821 0.051808 0.87618 3.72096 10.83849 -0.192941 0.434178 -0.579557 3.39064 3.61268 5.35788 -0.004913 0.016729 -0.003288 3.33613 3.38443 12.56963 0.104033 -0.058609 -0.135891 1.22142 6.14950 8.95038 -0.107014 -0.209707 0.279091 3.66488 6.08197 7.18600 -0.018425 0.004899 0.121464 3.14022 5.77397 14.40758 0.028822 0.161712 0.067629 1.07195 8.73013 3.43572 0.003312 -0.001897 0.049103 0.82611 8.53496 10.86184 0.362080 -0.181872 0.075747 3.47007 8.49364 5.35472 -0.006352 -0.041275 -0.006080 3.34176 8.19301 12.63255 -0.005873 0.016979 -0.076315 6.05402 1.68671 9.06180 0.027834 -0.035187 -0.130319 8.43817 0.96283 7.22206 0.070638 -0.018561 -0.028482 7.89835 1.20925 14.46809 -0.107724 0.015542 0.024187 5.77992 3.59475 3.48153 0.052025 -0.013912 0.063587 5.81259 4.13731 10.80144 -0.239346 0.819958 -0.146444 8.21829 3.38571 5.37797 0.024041 0.041804 -0.005057 8.13517 3.44488 12.55826 -0.020353 -0.004263 0.021922 6.12592 6.61369 9.02469 -0.058593 -0.058997 0.190907 8.50051 5.89070 7.14882 0.059074 0.032341 0.102023 7.91226 6.41705 15.30875 -0.004544 -0.005920 0.014105 5.85112 8.47203 3.45956 0.038383 0.000364 0.079609 5.71534 9.01134 10.85393 0.335966 -0.673187 0.576917 8.31669 8.28469 5.30648 -0.001010 0.006010 -0.030041 8.15615 8.34103 12.77521 -0.056621 -0.105880 0.099110 9.38517 3.77423 15.24652 -0.047329 0.130941 0.096503 5.24456 2.21475 15.26698 0.038103 0.011622 0.088483 5.63438 5.00793 16.77795 0.010498 0.146787 0.552114 0.66226 0.16681 2.42295 -0.010000 -0.011339 -0.011099 0.75887 0.29854 10.27441 -0.103500 0.001387 -0.068006 2.90234 2.36454 6.28998 0.000855 0.026056 -0.001849 2.94311 1.82896 12.94582 -0.034872 -0.136045 -0.013581 1.46938 2.63659 2.52250 0.010051 0.029677 -0.018352 1.48663 2.71351 9.72389 -0.024347 -0.188664 -0.126000 4.03951 4.78911 6.27773 0.019977 -0.093865 -0.045923 3.45886 4.27591 13.92765 -0.056288 -0.003653 0.105296 4.49760 3.02877 4.31449 0.042391 -0.020566 -0.027552 4.33448 3.67200 11.26242 -0.425613 -0.665984 1.150001 2.13493 4.26225 4.55615 -0.054848 0.022061 -0.017901 1.90464 3.96909 12.03019 -0.020885 0.004156 0.025979 2.56977 0.70314 8.34894 0.039013 -0.005477 -0.050057 1.46982 0.70308 14.93608 -0.027599 -0.015729 -0.033030 0.10127 1.42851 7.87645 -0.046523 0.019698 -0.059212 8.73747 2.25045 15.42859 0.065698 0.001646 -0.019971 0.45962 5.08884 2.57202 -0.005534 -0.000268 -0.003696 0.65559 5.15467 10.10537 -0.261065 0.175417 -0.468999 2.96912 7.25033 6.28584 -0.016829 0.068119 -0.047207 3.68373 6.71813 13.19427 -0.045040 -0.069058 -0.067915 1.58035 7.44972 2.50044 0.007609 -0.014048 -0.015104 1.36834 7.60243 9.65692 -0.035137 0.115026 -0.002108 4.07443 9.68731 6.28742 0.019675 -0.047884 -0.015770 3.65274 9.20949 13.85918 -0.015489 0.027088 0.036273 4.60886 7.90561 4.34981 0.031444 0.003515 -0.012975 4.25067 8.49844 11.33230 0.287218 0.121206 -0.295973 2.24022 9.12930 4.50392 -0.039990 0.024866 -0.013349 1.79223 8.41834 12.17590 -0.089922 0.047245 -0.060264 2.66471 5.64461 8.39878 0.068932 0.023194 -0.100705 0.24468 6.27738 7.66230 -0.025486 0.060938 -0.107057 8.95984 5.23849 15.91264 0.032795 0.180310 -0.072271 5.40179 9.64412 2.45033 0.005075 -0.013079 -0.020568 5.57307 0.80063 10.34514 0.083499 -0.036692 0.208482 7.93010 1.91788 6.01076 -0.028060 0.041189 0.002322 7.62224 1.96032 13.03068 0.001355 -0.027016 0.046124 6.30340 2.32626 2.53849 -0.015359 0.014404 -0.015081 6.38445 3.18246 9.61212 0.075749 -0.085714 0.138236 8.53081 4.35370 6.64493 -0.010202 -0.107857 -0.073913 8.96367 4.17876 13.72372 0.022432 0.019562 0.031215 9.46665 3.22759 4.35691 0.072308 -0.025975 -0.038619 9.18737 3.20005 11.41404 1.178871 -0.346903 -1.841434 6.94432 3.96806 4.55966 -0.063761 0.016311 -0.024740 6.85070 4.25723 12.05022 -0.022328 0.041114 -0.030172 7.35881 0.96868 8.43178 -0.069727 0.020220 0.038819 6.48472 1.07590 15.30368 -0.162776 0.004881 -0.043786 4.91743 1.83061 7.91856 0.045646 0.007363 0.041216 3.81984 1.46678 15.53186 0.051345 0.064463 -0.139273 5.36508 4.78358 2.47861 -0.008428 0.010055 -0.040507 5.69316 5.66081 10.26478 -0.197314 0.079657 -0.376614 8.01512 6.79763 5.89224 -0.032119 0.056761 -0.035875 8.07335 6.99551 13.74033 0.027435 0.005612 0.189577 6.34351 7.18914 2.52059 0.008042 0.007513 -0.018353 6.28342 8.11344 9.62901 -0.012994 0.095466 -0.115991 8.63301 9.22321 6.59846 0.008944 -0.044192 -0.018567 8.58360 9.53554 13.93333 -0.015810 0.059497 0.005864 9.56397 8.15141 4.28599 0.080843 -0.023221 -0.026003 9.09184 8.09275 11.38789 -0.876455 0.342993 1.963153 7.04670 8.88143 4.49138 -0.079719 0.045312 -0.042813 6.71993 8.83618 12.16190 0.001083 0.039574 0.004300 7.52852 6.07982 8.43060 -0.002281 -0.014352 -0.050000 6.44409 5.74913 15.50098 -0.156398 -0.031729 0.215853 5.03364 6.65883 7.83177 -0.022531 0.016820 -0.090239 4.00309 5.85382 15.80996 -0.065771 0.087490 0.211947 5.30708 3.45001 16.29632 0.083562 0.163562 0.074040 5.26793 2.68229 13.67237 -0.002498 -0.083616 0.161381 8.12284 7.63471 16.39728 0.076767 0.009611 -0.116044 1.16758 3.58331 15.76671 0.038933 0.046479 -0.027570 1.64272 6.32511 14.71794 -0.169595 0.093756 -0.086389 6.79780 4.70052 17.96939 -0.068220 0.024069 -0.284500 4.57124 5.78248 17.94572 0.279926 -0.520910 -0.972274 0.96997 1.11061 2.51920 0.001835 -0.015778 -0.006275 1.91101 2.92067 1.70578 0.005955 -0.015808 0.006930 0.89969 5.98315 2.57297 0.006729 0.002692 -0.000467 2.01151 7.69841 1.66639 -0.002008 -0.011176 0.024344 5.73694 0.83651 2.53741 0.005077 -0.011012 -0.021394 6.67964 2.59178 1.68331 0.003241 -0.010884 0.008683 5.73957 5.70577 2.54378 0.014177 0.012897 -0.001296 6.73312 7.44186 1.66745 0.008867 -0.017728 0.018139 5.96685 2.21934 13.15395 -0.063513 0.064367 0.026612 0.79377 0.14926 14.50116 -0.055956 -0.013846 0.012786 7.49313 8.37043 16.29579 0.085626 0.025224 0.088072 1.43909 2.64217 15.79606 0.025638 0.009900 0.011335 1.12762 5.98245 15.46980 0.020952 -0.050498 0.053424 7.63329 5.18535 17.91336 0.172043 0.001401 -0.081353 4.97119 5.88521 18.81003 0.425530 -0.070525 0.564973 3.73732 6.26057 16.69486 -0.216022 -0.082705 -0.598173 ----------------------------------------------------------------------------------- total drift: 0.062157 0.019413 0.042714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1306422631 eV energy without entropy= -846.1422796977 energy(sigma->0) = -846.13452141 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.987 0.503 2.121 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.935 0.480 2.022 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.990 0.509 2.127 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.114 13 0.619 0.975 0.508 2.102 14 0.626 0.994 0.524 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.931 0.456 2.005 25 0.629 0.983 0.500 2.112 26 0.616 0.968 0.504 2.087 27 0.617 0.981 0.518 2.116 28 0.598 0.886 0.427 1.911 29 0.624 0.960 0.478 2.062 30 0.621 0.960 0.483 2.064 31 0.591 0.867 0.414 1.872 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.981 0.006 4.222 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.009 0.006 4.252 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.237 3.009 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.240 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.237 2.965 0.006 4.207 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.994 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.950 0.006 4.196 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.239 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.959 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.238 2.954 0.006 4.197 89 1.233 2.995 0.005 4.233 90 1.229 2.982 0.004 4.216 91 1.231 3.007 0.005 4.244 92 1.239 2.969 0.006 4.214 93 1.231 3.007 0.005 4.242 94 1.235 2.993 0.008 4.236 95 1.227 2.993 0.004 4.224 96 1.246 2.976 0.010 4.232 97 1.245 2.948 0.011 4.205 98 1.245 2.958 0.011 4.214 99 1.241 2.968 0.010 4.220 100 1.244 2.947 0.010 4.202 101 1.246 2.944 0.010 4.200 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 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 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.158 0.006 0.000 0.165 117 0.135 0.006 0.000 0.141 -------------------------------------------------- tot 108.08 239.22 16.05 363.36 total amount of memory used by VASP MPI-rank0 426129. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12063. 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): 1084.668 User time (sec): 904.387 System time (sec): 180.281 Elapsed time (sec): 1084.792 Maximum memory used (kb): 943708. Average memory used (kb): N/A Minor page faults: 299839 Major page faults: 0 Voluntary context switches: 22594