iterations/neb0_image02_iter35_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 07:14:07 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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.66 41 1.67 8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.66 11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.347 0.837 0.539- 51 1.62 55 1.63 57 1.63 59 1.64 15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.656 0.650- 92 1.63 97 1.63 82 1.65 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.572 0.510 0.695- 92 1.63 95 1.63 100 1.63 94 1.67 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.552- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.360 0.435 0.595- 10 1.62 7 1.64 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.60 7 1.64 44 0.267 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.070 0.637- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.896 0.230 0.659- 17 1.65 29 1.67 48 0.051 0.520 0.110- 104 1.00 4 1.61 49 0.071 0.527 0.431- 5 1.63 8 1.63 50 0.308 0.742 0.268- 9 1.63 13 1.63 51 0.383 0.688 0.567- 14 1.62 10 1.65 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 26 1.62 14 1.63 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.188 0.862 0.519- 12 1.64 14 1.64 60 0.277 0.577 0.358- 8 1.63 9 1.63 61 0.029 0.642 0.327- 23 1.62 8 1.62 62 0.920 0.536 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 17 1.64 21 1.64 67 0.651 0.237 0.108- 107 0.97 18 1.67 68 0.659 0.325 0.410- 15 1.63 19 1.63 69 0.879 0.445 0.283- 23 1.62 20 1.62 70 0.924 0.428 0.586- 21 1.61 29 1.63 71 0.975 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.716 0.405 0.194- 20 1.62 18 1.63 74 0.706 0.435 0.514- 21 1.60 19 1.63 75 0.759 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.650- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.662- 30 1.62 3 1.65 79 0.554 0.489 0.106- 108 1.00 18 1.61 80 0.588 0.579 0.438- 19 1.62 22 1.62 81 0.826 0.696 0.251- 23 1.62 27 1.63 82 0.842 0.718 0.585- 28 1.64 24 1.65 83 0.655 0.736 0.107- 109 0.97 25 1.66 84 0.648 0.831 0.411- 26 1.62 22 1.62 85 0.890 0.944 0.281- 16 1.62 27 1.63 86 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.985 0.834 0.183- 27 1.62 11 1.62 88 0.937 0.828 0.486- 12 1.63 28 1.67 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.671 0.578 0.647- 31 1.63 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.423 0.586 0.680- 10 1.66 31 1.67 95 0.568 0.343 0.690- 30 1.61 31 1.63 96 0.540 0.263 0.581- 110 0.98 30 1.65 97 0.828 0.777 0.698- 112 0.97 24 1.63 98 0.122 0.366 0.674- 113 0.98 29 1.62 99 0.180 0.644 0.632- 114 0.97 10 1.63 100 0.625 0.538 0.760- 115 0.97 31 1.63 101 0.380 0.682 0.795- 117 0.98 116 1.00 102 0.103 0.112 0.107- 32 1.00 103 0.200 0.298 0.073- 36 0.97 104 0.096 0.612 0.110- 48 1.00 105 0.210 0.788 0.071- 52 0.97 106 0.592 0.084 0.108- 63 1.00 107 0.689 0.264 0.072- 67 0.97 108 0.593 0.583 0.108- 79 1.00 109 0.695 0.762 0.071- 83 0.97 110 0.616 0.225 0.558- 96 0.98 111 0.081 0.012 0.619- 45 0.98 112 0.768 0.856 0.695- 97 0.97 113 0.150 0.270 0.676- 98 0.98 114 0.127 0.611 0.664- 99 0.97 115 0.724 0.534 0.767- 100 0.97 116 0.468 0.631 0.799- 101 1.00 117 0.365 0.684 0.754- 101 0.98 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) 0.128209070 0.127878220 0.385805960 0.373878220 0.121776770 0.306941700 0.302090390 0.087482330 0.608484280 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345385660 0.345215570 0.536250400 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.334984920 0.588519560 0.619578150 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346818150 0.837327440 0.539473350 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814137580 0.121384310 0.616725220 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839000150 0.352806060 0.535889720 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.819201360 0.655869230 0.649891430 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.842176720 0.855764120 0.544428840 0.965444350 0.386341840 0.651092910 0.542799040 0.214630390 0.648067710 0.572216490 0.510222060 0.695072860 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299429190 0.185900390 0.551860010 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.360273530 0.435013570 0.595153360 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198985350 0.406976860 0.513292950 0.267386660 0.070075480 0.356091680 0.151172360 0.069608570 0.637424820 0.014060210 0.144516440 0.335923740 0.896425290 0.230010180 0.658545700 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.383164920 0.688212480 0.566519880 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376805130 0.944744470 0.591157530 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187721370 0.861672860 0.519429150 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.920131100 0.535691870 0.679670860 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785567720 0.200700150 0.556111400 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924179400 0.427847630 0.585818900 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706402760 0.435324340 0.514315180 0.758857240 0.097326340 0.359627710 0.667567230 0.098008610 0.650394000 0.508313220 0.185781620 0.337721450 0.393176580 0.150003070 0.661596140 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.842001360 0.718292190 0.584881020 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.887338340 0.978365460 0.593566300 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693620250 0.905887990 0.519087230 0.776272950 0.621851440 0.359577360 0.671393020 0.578265440 0.646906870 0.520238550 0.681272050 0.334016810 0.422574310 0.586067860 0.680364470 0.568396590 0.343427280 0.689840810 0.539953860 0.263363320 0.580585930 0.827566100 0.776686900 0.698152250 0.121644970 0.366358040 0.673722130 0.180113150 0.643638770 0.631990920 0.625253340 0.538090010 0.760154410 0.379556410 0.681871400 0.794980230 0.103209170 0.111891680 0.107252070 0.199782210 0.297647160 0.072531480 0.095997370 0.611930840 0.109547030 0.210096160 0.787957310 0.070850130 0.592413900 0.083762460 0.108029380 0.689157360 0.263895470 0.071572350 0.592684210 0.583464760 0.108301390 0.694646070 0.761629530 0.070895660 0.615648500 0.224940580 0.557938740 0.081075020 0.012469940 0.619440340 0.767592380 0.855803190 0.694602620 0.150144620 0.270037040 0.675840940 0.126832930 0.610630720 0.664195590 0.723746270 0.533875780 0.766551870 0.468056380 0.630677790 0.798613140 0.365116430 0.684455650 0.753643100 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) 0.12820907 0.12787822 0.38580596 0.37387822 0.12177677 0.30694170 0.30209039 0.08748233 0.60848428 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34538566 0.34521557 0.53625040 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33498492 0.58851956 0.61957815 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34681815 0.83732744 0.53947335 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81413758 0.12138431 0.61672522 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83900015 0.35280606 0.53588972 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81920136 0.65586923 0.64989143 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84217672 0.85576412 0.54442884 0.96544435 0.38634184 0.65109291 0.54279904 0.21463039 0.64806771 0.57221649 0.51022206 0.69507286 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29942919 0.18590039 0.55186001 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.36027353 0.43501357 0.59515336 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19898535 0.40697686 0.51329295 0.26738666 0.07007548 0.35609168 0.15117236 0.06960857 0.63742482 0.01406021 0.14451644 0.33592374 0.89642529 0.23001018 0.65854570 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.38316492 0.68821248 0.56651988 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37680513 0.94474447 0.59115753 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18772137 0.86167286 0.51942915 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92013110 0.53569187 0.67967086 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78556772 0.20070015 0.55611140 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92417940 0.42784763 0.58581890 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70640276 0.43532434 0.51431518 0.75885724 0.09732634 0.35962771 0.66756723 0.09800861 0.65039400 0.50831322 0.18578162 0.33772145 0.39317658 0.15000307 0.66159614 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84200136 0.71829219 0.58488102 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88733834 0.97836546 0.59356630 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69362025 0.90588799 0.51908723 0.77627295 0.62185144 0.35957736 0.67139302 0.57826544 0.64690687 0.52023855 0.68127205 0.33401681 0.42257431 0.58606786 0.68036447 0.56839659 0.34342728 0.68984081 0.53995386 0.26336332 0.58058593 0.82756610 0.77668690 0.69815225 0.12164497 0.36635804 0.67372213 0.18011315 0.64363877 0.63199092 0.62525334 0.53809001 0.76015441 0.37955641 0.68187140 0.79498023 0.10320917 0.11189168 0.10725207 0.19978221 0.29764716 0.07253148 0.09599737 0.61193084 0.10954703 0.21009616 0.78795731 0.07085013 0.59241390 0.08376246 0.10802938 0.68915736 0.26389547 0.07157235 0.59268421 0.58346476 0.10830139 0.69464607 0.76162953 0.07089566 0.61564850 0.22494058 0.55793874 0.08107502 0.01246994 0.61944034 0.76759238 0.85580319 0.69460262 0.15014462 0.27003704 0.67584094 0.12683293 0.61063072 0.66419559 0.72374627 0.53387578 0.76655187 0.46805638 0.63067779 0.79861314 0.36511643 0.68445565 0.75364310 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.94366543 0.85245582 14.25537500 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36554839 3.36389098 12.56310277 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.26420026 5.73472292 14.51527863 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37950704 8.15918652 12.63860901 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93321710 1.18280756 14.44844110 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17548594 3.43785515 12.55465288 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.98256020 6.39099966 15.22544846 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20643946 8.33883943 12.75470465 9.40759869 3.76463852 15.25359635 5.28920754 2.09142720 15.18272293 5.57586059 4.97176702 16.28394454 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91773384 1.81147289 12.92879972 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.51062056 4.23891143 13.94306247 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93897693 3.96571276 12.02526298 2.60550118 0.68283790 8.34240193 1.47307185 0.67828818 14.93338471 0.13700719 1.40821444 7.86991389 8.73505488 2.24129280 15.42819792 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.73368159 6.70616263 13.27224646 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67170976 9.20589243 13.84944944 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82921710 8.39641608 12.16901991 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.96605188 5.21995300 15.92311141 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65482325 1.95568649 13.02839992 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00549981 4.16908422 13.72437773 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88341454 4.24193967 12.04921146 7.39454778 0.94837900 8.42524291 6.50498871 0.95502726 15.23722251 4.95316668 1.81031556 7.91203006 3.83123841 1.46167792 15.49966266 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.20473069 6.99926895 13.70240537 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64650873 9.53350612 13.90588134 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75885767 8.82726246 12.16100952 7.56425203 6.05951942 8.42406333 6.54226843 5.63480349 15.15552714 5.06937091 6.63853286 7.82523894 4.11769930 5.71083277 15.93936109 5.53863826 3.34646531 16.16136975 5.26148320 2.56629647 13.60178138 8.06406890 7.56828569 16.35608750 1.18534751 3.56990998 15.78374647 1.75508017 6.27182214 14.80608104 6.09266863 5.24332125 17.80865427 3.69851912 6.64437312 18.62454243 1.00570318 1.09030834 2.51266718 1.94674178 2.90036917 1.69924430 0.93542909 5.96284992 2.56643276 2.04724421 7.67810817 1.65985417 5.77267061 0.81620821 2.53087775 6.71536985 2.57148191 1.67677411 5.77530460 5.68546733 2.53725031 6.76885359 7.42156186 1.66092084 5.99907599 2.19189299 13.07121026 0.79002094 0.12151109 14.51205006 7.47966578 8.33922014 16.27292791 1.46305722 2.63132733 15.83338527 1.23590066 5.95018114 15.56056174 7.05241525 5.20225644 17.95853191 4.56089114 6.14552620 18.70965309 3.55781133 6.66955488 17.65610938 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4232668E+04 (-0.2386460E+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 = 45896.95586535 -Hartree energ DENC = -76002.37938807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89368808 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00066365 eigenvalues EBANDS = -1934.86172078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.66769734 eV energy without entropy = 4232.66836099 energy(sigma->0) = 4232.66791855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663140E+04 (-0.4562170E+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 = 45896.95586535 -Hartree energ DENC = -76002.37938807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89368808 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01800469 eigenvalues EBANDS = -6598.02035189 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.47226544 eV energy without entropy = -430.49027013 energy(sigma->0) = -430.47826700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128350E+03 (-0.5106346E+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 = 45896.95586535 -Hartree energ DENC = -76002.37938807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89368808 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01163963 eigenvalues EBANDS = -7110.84898807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.30726668 eV energy without entropy = -943.31890630 energy(sigma->0) = -943.31114655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1220606E+02 (-0.1216070E+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 = 45896.95586535 -Hartree energ DENC = -76002.37938807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89368808 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162609 eigenvalues EBANDS = -7123.05503550 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.51332764 eV energy without entropy = -955.52495373 energy(sigma->0) = -955.51720300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4013200E+00 (-0.4007850E+00) number of electron 559.9999591 magnetization augmentation part 51.8881466 magnetization Broyden mixing: rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01 rms(prec ) = 0.84375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -76002.37938807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.89368808 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162468 eigenvalues EBANDS = -7123.45635410 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.91464765 eV energy without entropy = -955.92627233 energy(sigma->0) = -955.91852255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080704E+03 (-0.4709045E+02) number of electron 559.9999659 magnetization augmentation part 42.2464301 magnetization Broyden mixing: rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01 rms(prec ) = 0.37966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77306.65108459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85187396 PAW double counting = 45920.02123049 -45523.39314835 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5771.35778536 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.84428169 eV energy without entropy = -847.85587751 energy(sigma->0) = -847.84814697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4653496E+00 (-0.1440491E+01) number of electron 559.9999662 magnetization augmentation part 41.5660778 magnetization Broyden mixing: rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01 rms(prec ) = 0.14897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77514.30786024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.00209158 PAW double counting = 65592.79005599 -65195.83661218 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.71123944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.37893210 eV energy without entropy = -847.39052794 energy(sigma->0) = -847.38279738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3362709E+00 (-0.9619128E-01) number of electron 559.9999661 magnetization augmentation part 41.7799137 magnetization Broyden mixing: rms(total) = 0.59294E+00 rms(broyden)= 0.59292E+00 rms(prec ) = 0.61022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 1.0864 1.0864 2.4997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77610.72520658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96712786 PAW double counting = 75641.84188239 -75244.94352602 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5481.86757103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04266119 eV energy without entropy = -847.05425704 energy(sigma->0) = -847.04652648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4644233E-01 (-0.4123645E-01) number of electron 559.9999661 magnetization augmentation part 41.7051926 magnetization Broyden mixing: rms(total) = 0.85758E-01 rms(broyden)= 0.85713E-01 rms(prec ) = 0.96316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 2.5218 1.0366 1.0366 1.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77734.17299705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86851786 PAW double counting = 83479.21112978 -83082.89128565 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5363.69621599 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.99621887 eV energy without entropy = -847.00781471 energy(sigma->0) = -847.00008415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.6977801E-02 (-0.7309499E-02) number of electron 559.9999661 magnetization augmentation part 41.6623688 magnetization Broyden mixing: rms(total) = 0.59907E-01 rms(broyden)= 0.59878E-01 rms(prec ) = 0.68071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.5530 1.6475 1.0259 1.0259 0.6458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77757.03959797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42211859 PAW double counting = 83053.92523555 -82657.56996653 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5341.42561849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00319667 eV energy without entropy = -847.01479251 energy(sigma->0) = -847.00706195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1015603E-04 (-0.6663853E-03) number of electron 559.9999661 magnetization augmentation part 41.6754992 magnetization Broyden mixing: rms(total) = 0.34099E-01 rms(broyden)= 0.34096E-01 rms(prec ) = 0.42892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.5065 2.2388 1.0303 1.0303 1.0108 1.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77767.47026940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52463712 PAW double counting = 82843.18265579 -82446.74721397 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5331.17764854 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00320682 eV energy without entropy = -847.01480267 energy(sigma->0) = -847.00707210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1416926E-02 (-0.6964187E-03) number of electron 559.9999661 magnetization augmentation part 41.6759865 magnetization Broyden mixing: rms(total) = 0.11800E-01 rms(broyden)= 0.11788E-01 rms(prec ) = 0.20933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 2.9537 2.5208 1.1475 1.1475 0.9062 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77784.26006311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66689779 PAW double counting = 82520.29019011 -82123.78801054 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5314.59827019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00462375 eV energy without entropy = -847.01621960 energy(sigma->0) = -847.00848903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.3477927E-02 (-0.4574366E-03) number of electron 559.9999661 magnetization augmentation part 41.6809955 magnetization Broyden mixing: rms(total) = 0.13482E-01 rms(broyden)= 0.13476E-01 rms(prec ) = 0.17581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 3.1370 2.5423 1.1402 1.1402 1.1513 1.1513 0.8910 0.8910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77796.91612426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73839839 PAW double counting = 82418.15507943 -82021.60347167 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5302.06661576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.00810168 eV energy without entropy = -847.01969752 energy(sigma->0) = -847.01196696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4140100E-02 (-0.2977753E-03) number of electron 559.9999661 magnetization augmentation part 41.6807823 magnetization Broyden mixing: rms(total) = 0.94373E-02 rms(broyden)= 0.94287E-02 rms(prec ) = 0.12248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 3.4345 2.4679 2.1184 1.1558 1.1558 0.8948 1.0348 1.0204 1.0204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77804.14828629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76268163 PAW double counting = 82466.78199610 -82070.22936567 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5294.86389973 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01224178 eV energy without entropy = -847.02383762 energy(sigma->0) = -847.01610706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4775063E-02 (-0.1212320E-03) number of electron 559.9999661 magnetization augmentation part 41.6781238 magnetization Broyden mixing: rms(total) = 0.36468E-02 rms(broyden)= 0.36404E-02 rms(prec ) = 0.55036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7082 4.7888 2.7565 2.4908 1.0964 1.0964 1.0749 1.0749 0.9147 0.9147 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77812.23896795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79868313 PAW double counting = 82562.66871493 -82166.12597644 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5286.80410269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01701684 eV energy without entropy = -847.02861269 energy(sigma->0) = -847.02088212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2315856E-02 (-0.4011584E-04) number of electron 559.9999661 magnetization augmentation part 41.6772036 magnetization Broyden mixing: rms(total) = 0.38122E-02 rms(broyden)= 0.38110E-02 rms(prec ) = 0.44801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7182 5.3160 2.8360 2.4695 1.0442 1.0442 1.2295 1.0242 1.0242 1.1190 0.9314 0.8616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77816.49562855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80233806 PAW double counting = 82581.54279867 -82185.00311618 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.55035688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.01933269 eV energy without entropy = -847.03092854 energy(sigma->0) = -847.02319798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1046928E-02 (-0.2443093E-04) number of electron 559.9999661 magnetization augmentation part 41.6774330 magnetization Broyden mixing: rms(total) = 0.26614E-02 rms(broyden)= 0.26594E-02 rms(prec ) = 0.31282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7092 5.6170 2.8322 2.4611 1.2484 1.2484 1.0044 1.0044 1.2908 1.0557 1.0557 0.8463 0.8463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77817.58606677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79639388 PAW double counting = 82566.31887829 -82169.77975438 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5281.45446283 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02037962 eV energy without entropy = -847.03197547 energy(sigma->0) = -847.02424491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.6920088E-03 (-0.3325443E-05) number of electron 559.9999661 magnetization augmentation part 41.6776869 magnetization Broyden mixing: rms(total) = 0.13839E-02 rms(broyden)= 0.13836E-02 rms(prec ) = 0.17687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8546 6.7609 3.1947 2.4995 2.4995 0.9635 0.9635 1.1768 1.1768 1.0378 1.0378 0.8663 0.9662 0.9662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77818.27148319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79398556 PAW double counting = 82556.33697299 -82159.79854342 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5280.76663576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02107163 eV energy without entropy = -847.03266748 energy(sigma->0) = -847.02493691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5884759E-03 (-0.4086070E-05) number of electron 559.9999661 magnetization augmentation part 41.6779511 magnetization Broyden mixing: rms(total) = 0.72452E-03 rms(broyden)= 0.72380E-03 rms(prec ) = 0.87997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8512 7.0683 3.3894 2.5910 2.4935 0.9835 0.9835 1.2210 1.2210 1.0246 1.0246 0.8671 0.8671 1.0910 1.0910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77819.01620841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79148200 PAW double counting = 82548.55162766 -82152.01403007 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5280.01916348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02166011 eV energy without entropy = -847.03325596 energy(sigma->0) = -847.02552539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1032932E-03 (-0.3134030E-05) number of electron 559.9999661 magnetization augmentation part 41.6777469 magnetization Broyden mixing: rms(total) = 0.65333E-03 rms(broyden)= 0.65216E-03 rms(prec ) = 0.73473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8076 7.2972 3.5190 2.8010 2.4818 1.2359 1.2359 0.9797 0.9797 1.1307 1.1307 0.9363 0.9363 0.9226 0.8606 0.6656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77819.17371523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79382815 PAW double counting = 82550.27538003 -82153.73747089 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5279.86441764 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02176340 eV energy without entropy = -847.03335925 energy(sigma->0) = -847.02562868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3855017E-04 (-0.3100075E-06) number of electron 559.9999661 magnetization augmentation part 41.6778729 magnetization Broyden mixing: rms(total) = 0.57024E-03 rms(broyden)= 0.57020E-03 rms(prec ) = 0.62081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8142 7.3790 3.7196 2.8038 2.4468 1.6311 1.2027 1.2027 0.9638 0.9638 1.0499 1.0499 0.8631 0.8830 0.8830 0.9923 0.9923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77819.22698554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79375784 PAW double counting = 82549.49659291 -82152.95765004 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5279.81214932 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02180195 eV energy without entropy = -847.03339780 energy(sigma->0) = -847.02566723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2205886E-04 (-0.2071939E-06) number of electron 559.9999661 magnetization augmentation part 41.6779132 magnetization Broyden mixing: rms(total) = 0.26027E-03 rms(broyden)= 0.26015E-03 rms(prec ) = 0.29809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8978 7.7994 4.6690 2.9355 2.4960 2.2310 0.9836 0.9836 1.2054 1.2054 0.9808 0.9808 1.0131 1.0131 1.0327 1.0327 0.8502 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77819.27408151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79423994 PAW double counting = 82551.84990784 -82155.31040092 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5279.76612154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02182401 eV energy without entropy = -847.03341986 energy(sigma->0) = -847.02568929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1012559E-04 (-0.1556034E-06) number of electron 559.9999661 magnetization augmentation part 41.6778708 magnetization Broyden mixing: rms(total) = 0.11705E-03 rms(broyden)= 0.11688E-03 rms(prec ) = 0.13881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8943 7.7952 4.8609 2.8906 2.4930 2.4930 0.9850 0.9850 1.0972 1.0972 1.2938 1.2938 1.2186 0.9911 0.9911 1.0115 0.8629 0.8686 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77819.34259724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79516449 PAW double counting = 82552.51145232 -82155.97165709 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5279.69882881 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02183414 eV energy without entropy = -847.03342998 energy(sigma->0) = -847.02569942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2837427E-05 (-0.6746325E-07) number of electron 559.9999661 magnetization augmentation part 41.6778708 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45896.95586535 -Hartree energ DENC = -77819.37141545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79545467 PAW double counting = 82552.88006801 -82156.34045774 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5279.67011866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.02183697 eV energy without entropy = -847.03343282 energy(sigma->0) = -847.02570226 -------------------------------------------------------------------------------------------------------- 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 -90.3132 2 -90.3018 3 -90.2266 4 -89.9491 5 -90.0781 6 -90.2197 7 -90.4237 8 -90.1873 9 -90.2439 10 -90.2008 11 -89.9204 12 -90.4472 13 -90.2066 14 -90.3721 15 -90.4619 16 -90.2835 17 -91.2166 18 -89.9641 19 -90.4084 20 -90.1913 21 -90.4935 22 -90.2488 23 -90.1749 24 -90.7211 25 -89.9419 26 -90.5890 27 -90.1848 28 -91.2203 29 -90.8303 30 -90.6675 31 -90.6062 32 -75.4341 33 -76.3218 34 -76.1519 35 -76.0032 36 -76.4487 37 -76.1291 38 -76.1440 39 -75.9050 40 -76.0582 41 -76.2532 42 -76.0668 43 -75.7269 44 -76.1988 45 -76.3219 46 -76.2002 47 -76.7774 48 -75.4632 49 -75.9850 50 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0.569E-04 0.977E-04 0.320E+02 -.283E+02 -.607E+02 -.334E+02 0.286E+02 0.529E+02 0.136E+01 -.309E+00 0.799E+01 -.573E-04 0.628E-04 0.195E-03 ----------------------------------------------------------------------------------------------- -.136E+03 -.261E+02 0.103E+03 0.753E-12 -.114E-12 0.388E-11 0.137E+03 0.262E+02 -.103E+03 -.404E-03 0.530E-03 0.201E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.019767 0.077081 0.060503 3.64319 1.18663 7.19093 -0.078579 -0.052840 -0.082480 2.94367 0.85246 14.25537 -0.037382 -0.044812 -0.061066 0.98016 3.85214 3.50165 -0.002768 -0.024556 -0.035894 0.91191 3.70066 10.83196 -0.039052 0.523196 -0.574679 3.42637 3.59238 5.35134 -0.006340 0.013628 -0.089408 3.36555 3.36389 12.56310 -0.000499 0.005477 0.100683 1.25716 6.12920 8.94385 -0.105405 -0.222891 0.223724 3.70061 6.06168 7.17946 -0.040563 -0.000867 0.034002 3.26420 5.73472 14.51528 -0.068221 -0.033601 -0.115332 1.10768 8.70983 3.42919 -0.002324 -0.006614 -0.046924 0.86185 8.51466 10.85531 0.435828 -0.203674 -0.013553 3.50580 8.47334 5.34819 -0.024874 -0.026763 -0.092897 3.37951 8.15919 12.63861 0.013025 0.006182 0.033840 6.08976 1.66641 9.05526 0.027433 -0.053161 -0.231659 8.47391 0.94253 7.21552 0.074284 -0.036542 -0.118491 7.93322 1.18281 14.44844 0.044622 0.011754 0.006375 5.81565 3.57445 3.47499 0.049642 -0.007930 -0.020947 5.84833 4.11701 10.79491 -0.264894 0.858715 -0.205764 8.25403 3.36542 5.37144 0.011556 0.062378 -0.096594 8.17549 3.43786 12.55465 0.021659 0.003235 -0.020763 6.16166 6.59339 9.01815 -0.056161 -0.081181 0.097755 8.53625 5.87040 7.14229 0.061603 0.020728 0.013394 7.98256 6.39100 15.22545 -0.039106 -0.054883 -0.059553 5.88685 8.45173 3.45303 0.041125 0.001618 -0.008925 5.75108 8.99104 10.84739 0.354770 -0.651848 0.573758 8.35242 8.26439 5.29994 0.009110 0.012800 -0.119382 8.20644 8.33884 12.75470 0.012536 0.090272 -0.055328 9.40760 3.76464 15.25360 0.083196 -0.101419 -0.029023 5.28921 2.09143 15.18272 -0.034847 -0.086073 -0.109342 5.57586 4.97177 16.28394 -0.827552 0.336336 -0.500183 0.69799 0.14651 2.41642 -0.012690 -0.016995 0.023026 0.79461 0.27824 10.26788 -0.114168 -0.011873 -0.030350 2.93808 2.34424 6.28344 0.006488 0.005980 0.038363 2.91773 1.81147 12.92880 -0.025620 0.023293 -0.040551 1.50512 2.61629 2.51596 0.002517 0.038729 0.013465 1.52236 2.69321 9.71735 -0.028728 -0.163072 -0.066392 4.07524 4.76882 6.27120 0.021239 -0.068337 -0.004252 3.51062 4.23891 13.94306 0.015331 -0.011897 -0.075642 4.53334 3.00847 4.30796 0.031559 -0.021372 0.014058 4.37021 3.65170 11.25589 -0.493419 -0.664638 1.196957 2.17067 4.24195 4.54961 -0.036989 0.020249 0.022432 1.93898 3.96571 12.02526 0.013882 0.011372 -0.000630 2.60550 0.68284 8.34240 0.022855 -0.004693 -0.012182 1.47307 0.67829 14.93338 -0.018016 0.009830 0.000978 0.13701 1.40821 7.86991 -0.034672 0.026030 -0.020058 8.73505 2.24129 15.42820 -0.015568 0.026443 0.021873 0.49536 5.06854 2.56549 -0.006136 -0.018217 0.026097 0.69133 5.13438 10.09884 -0.286942 0.168611 -0.473511 3.00486 7.23003 6.27931 -0.013060 0.048151 -0.004089 3.73368 6.70616 13.27225 0.107009 0.036109 0.010852 1.61609 7.42942 2.49391 0.004223 0.005025 0.025300 1.40408 7.58213 9.65039 -0.041596 0.129570 0.029413 4.11017 9.66701 6.28089 0.020353 -0.023289 0.027395 3.67171 9.20589 13.84945 0.003778 -0.024207 -0.036450 4.64460 7.88531 4.34328 0.011598 0.003429 0.036187 4.28641 8.47814 11.32577 0.107059 -0.105646 0.060350 2.27596 9.10900 4.49739 -0.011915 0.024287 0.037847 1.82922 8.39642 12.16902 0.066968 -0.104009 0.007305 2.70045 5.62431 8.39224 0.064608 0.019287 -0.066007 0.28041 6.25708 7.65577 -0.013419 0.062815 -0.077003 8.96605 5.21995 15.92311 0.046410 0.025122 0.060658 5.43753 9.62382 2.44379 0.010854 -0.012295 0.016227 5.60880 0.78033 10.33861 0.070732 -0.056245 0.252456 7.96584 1.89758 6.00423 -0.026018 0.022518 0.043816 7.65482 1.95569 13.02840 0.007997 0.038790 -0.016324 6.33914 2.30596 2.53196 -0.011582 0.025055 0.009462 6.42018 3.16217 9.60558 0.083492 -0.051118 0.203367 8.56655 4.33340 6.63840 -0.011538 -0.086457 -0.028938 9.00550 4.16908 13.72438 0.031141 -0.000336 -0.008788 9.50238 3.20729 4.35038 0.048867 -0.033009 0.005988 9.22310 3.17975 11.40751 1.080345 -0.324617 -1.709929 6.98005 3.94776 4.55312 -0.041331 0.011907 0.017856 6.88341 4.24194 12.04921 -0.002198 0.002895 -0.007576 7.39455 0.94838 8.42524 -0.094019 0.025779 0.086637 6.50499 0.95503 15.23722 0.051369 -0.077397 -0.017475 4.95317 1.81032 7.91203 0.079850 0.017232 0.095163 3.83124 1.46168 15.49966 0.006128 0.032770 0.024914 5.40081 4.76328 2.47208 -0.007284 -0.003690 -0.005427 5.72889 5.64051 10.25825 -0.193866 0.057378 -0.327734 8.05086 6.77733 5.88571 -0.033332 0.038815 0.009981 8.20473 6.99927 13.70241 0.090459 -0.049914 0.022287 6.37924 7.16884 2.51406 0.011077 0.018531 0.017371 6.31915 8.09314 9.62248 -0.006334 0.125578 -0.045562 8.66875 9.20291 6.59193 0.011277 -0.021602 0.024880 8.64651 9.53351 13.90588 0.001530 -0.000517 0.005061 9.59971 8.13111 4.27945 0.060193 -0.028185 0.023922 9.12757 8.07245 11.38136 -0.678567 0.443643 1.614502 7.08244 8.86113 4.48485 -0.050072 0.037650 0.004151 6.75886 8.82726 12.16101 0.010430 -0.005515 -0.000572 7.56425 6.05952 8.42406 -0.024302 -0.006684 0.001958 6.54227 5.63480 15.15553 0.090584 -0.062242 -0.199344 5.06937 6.63853 7.82524 0.013015 0.020845 -0.040243 4.11770 5.71083 15.93936 0.547695 -0.234304 0.169703 5.53864 3.34647 16.16137 0.163535 -0.061221 0.007253 5.26148 2.56630 13.60178 -0.005181 -0.070098 -0.099682 8.06407 7.56829 16.35609 0.024953 -0.021241 0.029702 1.18535 3.56991 15.78375 -0.027056 -0.046518 -0.012381 1.75508 6.27182 14.80608 -0.039262 0.138076 0.023658 6.09267 5.24332 17.80865 -0.197890 0.305095 0.156431 3.69852 6.64437 18.62454 0.705176 -0.360250 0.175373 1.00570 1.09031 2.51267 0.003266 -0.016538 -0.014085 1.94674 2.90037 1.69924 0.007545 -0.015770 -0.005945 0.93543 5.96285 2.56643 0.010435 0.011470 -0.012497 2.04724 7.67811 1.65985 0.000360 -0.016777 0.001062 5.77267 0.81621 2.53088 0.002848 -0.015708 -0.028553 6.71537 2.57148 1.67677 0.000133 -0.012472 0.002330 5.77530 5.68547 2.53725 0.013394 0.018553 -0.012011 6.76885 7.42156 1.66092 0.003703 -0.019704 0.003205 5.99908 2.19189 13.07121 0.018238 -0.030842 -0.050834 0.79002 0.12151 14.51205 -0.029626 -0.015783 -0.009385 7.47967 8.33922 16.27293 -0.014125 0.011807 -0.006713 1.46306 2.63133 15.83339 -0.009032 0.035825 -0.004029 1.23590 5.95018 15.56056 0.107049 -0.080115 0.195324 7.05242 5.20226 17.95853 -0.039517 0.084928 0.067902 4.56089 6.14553 18.70965 -0.887025 0.585689 -0.077084 3.55781 6.66955 17.65611 0.036964 -0.053493 0.227884 ----------------------------------------------------------------------------------- total drift: 0.072731 0.097857 0.027428 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.0218369729 eV energy without entropy= -847.0334328212 energy(sigma->0) = -847.02570226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.964 0.490 2.075 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 13 0.619 0.975 0.508 2.102 14 0.621 0.977 0.508 2.106 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.477 2.050 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.947 0.471 2.038 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.501 2.083 27 0.617 0.981 0.518 2.116 28 0.602 0.902 0.441 1.944 29 0.624 0.958 0.476 2.058 30 0.629 0.983 0.499 2.111 31 0.623 0.966 0.488 2.077 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.234 2.986 0.005 4.225 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 2.989 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.997 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.223 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.976 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.961 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.989 0.006 4.235 93 1.231 3.007 0.005 4.242 94 1.237 2.959 0.006 4.202 95 1.233 2.999 0.005 4.237 96 1.245 2.986 0.010 4.241 97 1.243 2.957 0.011 4.211 98 1.245 2.957 0.011 4.213 99 1.241 2.968 0.010 4.220 100 1.239 2.969 0.010 4.218 101 1.250 2.922 0.014 4.186 102 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 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.151 0.006 0.000 0.157 116 0.148 0.005 0.000 0.154 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.12 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1087.439 User time (sec): 902.675 System time (sec): 184.765 Elapsed time (sec): 1088.857 Maximum memory used (kb): 943240. Average memory used (kb): N/A Minor page faults: 305400 Major page faults: 0 Voluntary context switches: 23752