vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 03:08:29 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 0.088 0.609- 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68 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 0.333 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67 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 1.63 13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.838 0.539- 51 1.62 57 1.63 55 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 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.65 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 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.69 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 1.65 88 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.543 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.573 0.511 0.697- 92 1.62 100 1.63 95 1.63 94 1.70 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 0.359 0.436 0.595- 10 1.62 7 1.63 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.68 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 0.152 0.069 0.638- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.897 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 0.380 0.688 0.565- 14 1.62 10 1.64 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 0.187 0.863 0.520- 12 1.63 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 1.67 24 1.69 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 0.785 0.200 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 0.427 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 0.651- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.393 0.151 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 0.840 0.718 0.585- 28 1.65 24 1.66 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 1.65 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 1.68 89 0.727 0.909 0.191- 27 1.62 25 1.63 90 0.693 0.906 0.519- 28 1.64 26 1.66 91 0.776 0.622 0.360- 22 1.61 23 1.62 92 0.669 0.579 0.647- 31 1.62 24 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.422 0.587 0.680- 10 1.67 31 1.70 95 0.568 0.345 0.690- 30 1.61 31 1.63 96 0.540 0.264 0.581- 110 0.98 30 1.65 97 0.828 0.777 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.176 0.642 0.630- 114 0.97 10 1.63 100 0.630 0.533 0.761- 115 0.97 31 1.63 101 0.376 0.684 0.796- 116 0.98 117 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 0.615 0.225 0.558- 96 0.98 111 0.082 0.012 0.619- 45 0.98 112 0.767 0.856 0.694- 97 0.97 113 0.150 0.271 0.676- 98 0.98 114 0.126 0.611 0.664- 99 0.97 115 0.728 0.533 0.768- 100 0.97 116 0.463 0.633 0.797- 101 0.98 117 0.365 0.685 0.754- 101 1.00 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 0.302282810 0.087620990 0.608532770 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345282450 0.345645100 0.536415590 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.332504240 0.589314040 0.618718310 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346193300 0.838084090 0.539285310 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814508000 0.121171640 0.616678230 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838721760 0.352550290 0.535784490 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.817608160 0.655479690 0.650191150 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841756680 0.855542610 0.544407050 0.965348220 0.386017890 0.651028760 0.543017610 0.215739470 0.648523790 0.573035530 0.511406240 0.696649960 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299459110 0.186054590 0.551917180 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.359017380 0.435826350 0.594825870 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198732700 0.407066800 0.513307860 0.267386660 0.070075480 0.356091680 0.151583600 0.069325490 0.637714920 0.014060210 0.144516440 0.335923740 0.897007770 0.229561120 0.658505320 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.379741940 0.687994600 0.565273040 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376891560 0.944690740 0.591191140 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187141260 0.862842240 0.519557290 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.920095130 0.535752260 0.679808140 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785262420 0.200496780 0.556096680 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924021820 0.427400540 0.585781620 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706127430 0.435231030 0.514357290 0.758857240 0.097326340 0.359627710 0.667833590 0.097751460 0.650552530 0.508313220 0.185781620 0.337721450 0.393197970 0.150708780 0.661808930 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.840272890 0.717757290 0.585049650 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.887001370 0.977947890 0.593609570 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693314390 0.905865990 0.519093880 0.776272950 0.621851440 0.359577360 0.668811110 0.579385240 0.647496900 0.520238550 0.681272050 0.334016810 0.421589240 0.587119580 0.679777780 0.567531170 0.344958550 0.690291530 0.539942500 0.264133400 0.580874070 0.828131700 0.777436000 0.698365930 0.121149880 0.366648730 0.673886990 0.176307050 0.642401580 0.630266390 0.629802040 0.532885200 0.761435910 0.376118360 0.683846640 0.796417230 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 0.615322760 0.225047750 0.558179940 0.081693600 0.012408470 0.619476470 0.766960940 0.855887390 0.694461510 0.149951560 0.270524590 0.675936760 0.125937400 0.610968940 0.663588840 0.727805110 0.532740810 0.768403390 0.462768090 0.632621240 0.796560240 0.364807080 0.685315190 0.753866850 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 0.30228281 0.08762099 0.60853277 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34528245 0.34564510 0.53641559 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33250424 0.58931404 0.61871831 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34619330 0.83808409 0.53928531 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81450800 0.12117164 0.61667823 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83872176 0.35255029 0.53578449 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81760816 0.65547969 0.65019115 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84175668 0.85554261 0.54440705 0.96534822 0.38601789 0.65102876 0.54301761 0.21573947 0.64852379 0.57303553 0.51140624 0.69664996 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29945911 0.18605459 0.55191718 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35901738 0.43582635 0.59482587 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19873270 0.40706680 0.51330786 0.26738666 0.07007548 0.35609168 0.15158360 0.06932549 0.63771492 0.01406021 0.14451644 0.33592374 0.89700777 0.22956112 0.65850532 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37974194 0.68799460 0.56527304 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37689156 0.94469074 0.59119114 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18714126 0.86284224 0.51955729 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92009513 0.53575226 0.67980814 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78526242 0.20049678 0.55609668 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92402182 0.42740054 0.58578162 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70612743 0.43523103 0.51435729 0.75885724 0.09732634 0.35962771 0.66783359 0.09775146 0.65055253 0.50831322 0.18578162 0.33772145 0.39319797 0.15070878 0.66180893 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84027289 0.71775729 0.58504965 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88700137 0.97794789 0.59360957 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69331439 0.90586599 0.51909388 0.77627295 0.62185144 0.35957736 0.66881111 0.57938524 0.64749690 0.52023855 0.68127205 0.33401681 0.42158924 0.58711958 0.67977778 0.56753117 0.34495855 0.69029153 0.53994250 0.26413340 0.58087407 0.82813170 0.77743600 0.69836593 0.12114988 0.36664873 0.67388699 0.17630705 0.64240158 0.63026639 0.62980204 0.53288520 0.76143591 0.37611836 0.68384664 0.79641723 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 0.61532276 0.22504775 0.55817994 0.08169360 0.01240847 0.61947647 0.76696094 0.85588739 0.69446151 0.14995156 0.27052459 0.67593676 0.12593740 0.61096894 0.66358884 0.72780511 0.53274081 0.76840339 0.46276809 0.63262124 0.79656024 0.36480708 0.68531519 0.75386685 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.94554043 0.85380697 14.25651101 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36454268 3.36807646 12.56697279 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.24002772 5.74246459 14.49513458 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37341830 8.16655956 12.63420367 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93682659 1.18073524 14.44734024 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17277322 3.43536284 12.55218758 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.96703555 6.38720385 15.23247020 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20234645 8.33668097 12.75419416 9.40666197 3.76148185 15.25209346 5.29133736 2.10223443 15.19340782 5.58384158 4.98330605 16.32089233 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91802539 1.81297546 12.93013908 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.49838024 4.24683142 13.93539014 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93651502 3.96658916 12.02561229 2.60550118 0.68283790 8.34240193 1.47707911 0.67552976 14.94018108 0.13700719 1.40821444 7.86991389 8.74073075 2.23691701 15.42725192 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.70032698 6.70403954 13.24303589 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67255197 9.20536887 13.85023685 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82356432 8.40781090 12.17202193 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.96570138 5.22054146 15.92632757 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65184830 1.95370478 13.02805507 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00396430 4.16472763 13.72350434 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88073164 4.24103043 12.05019800 7.39454778 0.94837900 8.42524291 6.50758421 0.95252151 15.24093650 4.95316668 1.81031556 7.91203006 3.83144684 1.46855458 15.50464783 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18788793 6.99405672 13.70635598 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64322519 9.52943718 13.90689505 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75587728 8.82704808 12.16116531 7.56425203 6.05951942 8.42406333 6.51710948 5.64571518 15.16935017 5.06937091 6.63853286 7.82523894 4.10810046 5.72108107 15.92561630 5.53020533 3.36138650 16.17192907 5.26137250 2.57380037 13.60853183 8.06958029 7.57558516 16.36109353 1.18052320 3.57274255 15.78760876 1.71799231 6.25976656 14.76567930 6.13699261 5.19260391 17.83867684 3.66501766 6.66362049 18.65820801 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 5.99590188 2.19293729 13.07686102 0.79604858 0.12091210 14.51289651 7.47351283 8.34004061 16.26962203 1.46117599 2.63607817 15.83563011 1.22717433 5.95347686 15.54634700 7.09196589 5.19119693 18.00190873 4.50936035 6.16446380 18.66155840 3.55479693 6.67793051 17.66135132 -------------------------------------------------------------------------------------------------------- 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 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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 1347 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) : 0.4230415E+04 (-0.2386260E+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 = 45821.97017365 -Hartree energ DENC = -75930.10450446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73131127 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01510606 eigenvalues EBANDS = -1934.22632284 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.41546796 eV energy without entropy = 4230.43057402 energy(sigma->0) = 4230.42050331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4662276E+04 (-0.4562284E+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 = 45821.97017365 -Hartree energ DENC = -75930.10450446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73131127 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01081382 eigenvalues EBANDS = -6596.52856006 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.86084938 eV energy without entropy = -431.87166320 energy(sigma->0) = -431.86445398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5112749E+03 (-0.5090842E+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 = 45821.97017365 -Hartree energ DENC = -75930.10450446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73131127 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162985 eigenvalues EBANDS = -7107.80425069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.13572398 eV energy without entropy = -943.14735382 energy(sigma->0) = -943.13960059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1217624E+02 (-0.1213049E+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 = 45821.97017365 -Hartree energ DENC = -75930.10450446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73131127 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01161969 eigenvalues EBANDS = -7119.98048311 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.31196656 eV energy without entropy = -955.32358625 energy(sigma->0) = -955.31583979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3997365E+00 (-0.3991874E+00) number of electron 559.9999576 magnetization augmentation part 51.8766009 magnetization Broyden mixing: rms(total) = 0.81202E+01 rms(broyden)= 0.81146E+01 rms(prec ) = 0.84320E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -75930.10450446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.73131127 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01161855 eigenvalues EBANDS = -7120.38021844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.71170303 eV energy without entropy = -955.72332157 energy(sigma->0) = -955.71557588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080170E+03 (-0.4710267E+02) number of electron 559.9999650 magnetization augmentation part 42.2294716 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01 rms(prec ) = 0.37947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 1.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77234.50079234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.67227212 PAW double counting = 45888.84982550 -45492.19055471 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5768.22441786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.69472682 eV energy without entropy = -847.70632264 energy(sigma->0) = -847.69859210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4622115E+00 (-0.1434422E+01) number of electron 559.9999653 magnetization augmentation part 41.5534359 magnetization Broyden mixing: rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01 rms(prec ) = 0.14889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 1.2782 1.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77441.64847216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.76522617 PAW double counting = 65506.11094550 -65109.10227120 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5572.05688413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23251533 eV energy without entropy = -847.24411117 energy(sigma->0) = -847.23638061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3339337E+00 (-0.9594780E-01) number of electron 559.9999652 magnetization augmentation part 41.7662262 magnetization Broyden mixing: rms(total) = 0.59347E+00 rms(broyden)= 0.59345E+00 rms(prec ) = 0.61072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 1.0867 1.0867 2.5042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77538.50547702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.73446618 PAW double counting = 75526.68422415 -75129.72537390 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5478.78536155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89858165 eV energy without entropy = -846.91017749 energy(sigma->0) = -846.90244693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4407113E-01 (-0.4128897E-01) number of electron 559.9999653 magnetization augmentation part 41.6916765 magnetization Broyden mixing: rms(total) = 0.85783E-01 rms(broyden)= 0.85737E-01 rms(prec ) = 0.96183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 2.5202 1.0370 1.0370 1.4015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77662.63888629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.65028617 PAW double counting = 83367.50497512 -82971.11879809 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5359.95102791 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85451051 eV energy without entropy = -846.86610636 energy(sigma->0) = -846.85837580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6961070E-02 (-0.7415704E-02) number of electron 559.9999653 magnetization augmentation part 41.6489781 magnetization Broyden mixing: rms(total) = 0.59786E-01 rms(broyden)= 0.59757E-01 rms(prec ) = 0.67870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.5512 1.6561 1.0279 1.0279 0.6355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77685.29969370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.18553329 PAW double counting = 82918.80958172 -82522.38727680 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5337.86855658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86147158 eV energy without entropy = -846.87306743 energy(sigma->0) = -846.86533687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1128705E-03 (-0.6690812E-03) number of electron 559.9999653 magnetization augmentation part 41.6619677 magnetization Broyden mixing: rms(total) = 0.34237E-01 rms(broyden)= 0.34234E-01 rms(prec ) = 0.42912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.5103 2.2179 1.0296 1.0296 1.0078 1.0078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77695.75241420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28920497 PAW double counting = 82712.47502407 -82315.97365594 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5327.59845810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86135871 eV energy without entropy = -846.87295456 energy(sigma->0) = -846.86522400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1182403E-02 (-0.6804963E-03) number of electron 559.9999653 magnetization augmentation part 41.6625837 magnetization Broyden mixing: rms(total) = 0.11811E-01 rms(broyden)= 0.11799E-01 rms(prec ) = 0.20925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 2.9495 2.5216 1.1455 1.1455 0.8998 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77712.39502833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42972551 PAW double counting = 82399.54109423 -82002.97441001 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.16286300 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86254112 eV energy without entropy = -846.87413696 energy(sigma->0) = -846.86640640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3314000E-02 (-0.4440076E-03) number of electron 559.9999653 magnetization augmentation part 41.6675764 magnetization Broyden mixing: rms(total) = 0.13389E-01 rms(broyden)= 0.13383E-01 rms(prec ) = 0.17504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 3.1311 2.5444 1.1558 1.1558 1.1482 1.1482 0.8921 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77725.21719451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50233799 PAW double counting = 82293.10415612 -81896.48723684 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.46685837 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86585512 eV energy without entropy = -846.87745096 energy(sigma->0) = -846.86972040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4095495E-02 (-0.3111989E-03) number of electron 559.9999653 magnetization augmentation part 41.6675688 magnetization Broyden mixing: rms(total) = 0.93310E-02 rms(broyden)= 0.93219E-02 rms(prec ) = 0.12135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5932 3.4402 2.4582 2.1274 1.1720 1.1720 0.8901 1.0340 1.0225 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77732.61375693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52678605 PAW double counting = 82342.94796011 -81946.32946925 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5291.10041108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86995061 eV energy without entropy = -846.88154646 energy(sigma->0) = -846.87381589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4695075E-02 (-0.1281920E-03) number of electron 559.9999653 magnetization augmentation part 41.6646949 magnetization Broyden mixing: rms(total) = 0.39595E-02 rms(broyden)= 0.39533E-02 rms(prec ) = 0.56953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6999 4.7031 2.7488 2.4852 1.0963 1.0963 1.0753 1.0753 0.9139 0.9139 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77740.81711074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56518939 PAW double counting = 82438.15699911 -82041.54895829 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5282.92970565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87464569 eV energy without entropy = -846.88624153 energy(sigma->0) = -846.87851097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2182437E-02 (-0.3724297E-04) number of electron 559.9999653 magnetization augmentation part 41.6639644 magnetization Broyden mixing: rms(total) = 0.37728E-02 rms(broyden)= 0.37717E-02 rms(prec ) = 0.44595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7190 5.2927 2.8400 2.4727 1.0422 1.0422 1.0402 1.0402 1.1723 1.1723 0.8821 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77744.87745158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56691350 PAW double counting = 82454.05411233 -82057.44844845 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.87089441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87682812 eV energy without entropy = -846.88842397 energy(sigma->0) = -846.88069341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1066751E-02 (-0.2657983E-04) number of electron 559.9999653 magnetization augmentation part 41.6642929 magnetization Broyden mixing: rms(total) = 0.26992E-02 rms(broyden)= 0.26969E-02 rms(prec ) = 0.31563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 5.6406 2.8474 2.4572 1.2773 1.2773 0.9972 0.9972 1.3025 1.0600 1.0600 0.8491 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77746.09489224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56144201 PAW double counting = 82441.21035884 -82044.60525111 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.64849285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87789488 eV energy without entropy = -846.88949072 energy(sigma->0) = -846.88176016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.6997949E-03 (-0.3297417E-05) number of electron 559.9999653 magnetization augmentation part 41.6644838 magnetization Broyden mixing: rms(total) = 0.14100E-02 rms(broyden)= 0.14097E-02 rms(prec ) = 0.17790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8588 6.7553 3.2038 2.5119 2.5119 1.1821 1.1821 1.0503 1.0503 0.9544 0.9544 0.8795 0.9644 0.9644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77746.78594897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55921942 PAW double counting = 82430.79834259 -82034.19410558 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.95504263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87859467 eV energy without entropy = -846.89019052 energy(sigma->0) = -846.88245995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.5769219E-03 (-0.4284847E-05) number of electron 559.9999653 magnetization augmentation part 41.6647592 magnetization Broyden mixing: rms(total) = 0.71129E-03 rms(broyden)= 0.71045E-03 rms(prec ) = 0.85960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8496 7.0947 3.3766 2.5822 2.4997 0.9825 0.9825 1.2253 1.2253 1.0203 1.0203 0.8600 0.8600 1.0826 1.0826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77747.52316975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55709639 PAW double counting = 82423.16348220 -82026.55998780 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.21553313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87917159 eV energy without entropy = -846.89076744 energy(sigma->0) = -846.88303687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.9226694E-04 (-0.2983569E-05) number of electron 559.9999653 magnetization augmentation part 41.6645518 magnetization Broyden mixing: rms(total) = 0.67220E-03 rms(broyden)= 0.67114E-03 rms(prec ) = 0.75298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8024 7.2807 3.4619 2.8051 2.4804 1.2609 1.2609 0.9807 0.9807 1.1146 1.1146 0.9191 0.9191 0.9585 0.8450 0.6544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77747.65132817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55910783 PAW double counting = 82424.89702065 -82028.29323235 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.08977231 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87926386 eV energy without entropy = -846.89085971 energy(sigma->0) = -846.88312914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3926604E-04 (-0.3105179E-06) number of electron 559.9999653 magnetization augmentation part 41.6646736 magnetization Broyden mixing: rms(total) = 0.56826E-03 rms(broyden)= 0.56822E-03 rms(prec ) = 0.62031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8178 7.4224 3.7031 2.8087 2.4485 1.6225 1.2141 1.2141 0.9570 0.9570 1.0126 1.0126 1.0578 1.0578 0.8631 0.8665 0.8665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77747.69651379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55909629 PAW double counting = 82424.30561366 -82027.70075768 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.04568211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87930313 eV energy without entropy = -846.89089897 energy(sigma->0) = -846.88316841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2424753E-04 (-0.2352926E-06) number of electron 559.9999653 magnetization augmentation part 41.6647295 magnetization Broyden mixing: rms(total) = 0.24851E-03 rms(broyden)= 0.24837E-03 rms(prec ) = 0.28605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8929 7.7664 4.6300 2.9189 2.5007 2.1895 0.9792 0.9792 1.2294 1.2294 0.9806 0.9806 1.0272 1.0272 1.0265 1.0265 0.8438 0.8438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77747.74526991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55946612 PAW double counting = 82426.55601829 -82029.95055561 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.99792675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87932737 eV energy without entropy = -846.89092322 energy(sigma->0) = -846.88319265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1000262E-04 (-0.1643868E-06) number of electron 559.9999653 magnetization augmentation part 41.6646739 magnetization Broyden mixing: rms(total) = 0.12159E-03 rms(broyden)= 0.12142E-03 rms(prec ) = 0.14260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8790 7.8103 4.8050 2.8680 2.4509 2.4509 1.3344 1.3344 1.0903 1.0903 0.9757 0.9757 1.1139 0.9619 0.9619 1.0241 0.8623 0.8556 0.8556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77747.80825804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56045674 PAW double counting = 82427.13573897 -82030.53008851 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.93612704 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87933738 eV energy without entropy = -846.89093322 energy(sigma->0) = -846.88320266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2428562E-05 (-0.6442312E-07) number of electron 559.9999653 magnetization augmentation part 41.6646739 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45821.97017365 -Hartree energ DENC = -77747.83198111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56069129 PAW double counting = 82427.52163365 -82030.91612408 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.91250004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87933980 eV energy without entropy = -846.89093565 energy(sigma->0) = -846.88320509 -------------------------------------------------------------------------------------------------------- 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 -90.2986 2 -90.2924 3 -90.2318 4 -89.9442 5 -90.0568 6 -90.2126 7 -90.3987 8 -90.1788 9 -90.2354 10 -90.2210 11 -89.9156 12 -90.4330 13 -90.1998 14 -90.3417 15 -90.4511 16 -90.2742 17 -91.2029 18 -89.9589 19 -90.3910 20 -90.1844 21 -90.4880 22 -90.2391 23 -90.1669 24 -90.7355 25 -89.9369 26 -90.5778 27 -90.1781 28 -91.2241 29 -90.8212 30 -90.6831 31 -90.7076 32 -75.4302 33 -76.3031 34 -76.1435 35 -75.9957 36 -76.4448 37 -76.1130 38 -76.1362 39 -75.8989 40 -76.0521 41 -76.2225 42 -76.0607 43 -75.6973 44 -76.1877 45 -76.3192 46 -76.1886 47 -76.7801 48 -75.4593 49 -75.9703 50 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0.611E-04 0.108E-03 0.285E+02 -.270E+02 -.619E+02 -.298E+02 0.273E+02 0.556E+02 0.939E+00 -.162E+00 0.735E+01 -.594E-04 0.635E-04 0.198E-03 ----------------------------------------------------------------------------------------------- -.137E+03 -.320E+02 0.997E+02 0.579E-12 0.117E-12 0.137E-11 0.137E+03 0.321E+02 -.996E+02 -.459E-03 0.410E-03 0.204E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.016392 0.077484 0.069390 3.64319 1.18663 7.19093 -0.079320 -0.051894 -0.077912 2.94554 0.85381 14.25651 0.037335 0.014920 0.042203 0.98016 3.85214 3.50165 -0.002909 -0.024514 -0.032267 0.91191 3.70066 10.83196 -0.045236 0.520997 -0.587443 3.42637 3.59238 5.35134 -0.006468 0.013233 -0.085753 3.36454 3.36808 12.56697 -0.023848 -0.109206 -0.134441 1.25716 6.12920 8.94385 -0.106679 -0.239355 0.226489 3.70061 6.06168 7.17946 -0.040654 -0.001452 0.037054 3.24003 5.74246 14.49513 0.196690 -0.096611 0.184522 1.10768 8.70983 3.42919 -0.002492 -0.006384 -0.043442 0.86185 8.51466 10.85531 0.386174 -0.157906 -0.032485 3.50580 8.47334 5.34819 -0.024728 -0.026081 -0.089718 3.37342 8.16656 12.63420 -0.006236 0.093768 -0.031195 6.08976 1.66641 9.05526 0.024548 -0.052289 -0.228400 8.47391 0.94253 7.21552 0.076781 -0.034848 -0.114533 7.93683 1.18074 14.44734 -0.091956 0.004253 0.053771 5.81565 3.57445 3.47499 0.049196 -0.007626 -0.017761 5.84833 4.11701 10.79491 -0.317669 0.851363 -0.222307 8.25403 3.36542 5.37144 0.011263 0.061702 -0.093302 8.17277 3.43536 12.55219 0.055421 0.008743 0.025345 6.16166 6.59339 9.01815 -0.058145 -0.084237 0.100282 8.53625 5.87040 7.14229 0.061162 0.020732 0.015619 7.96704 6.38720 15.23247 0.166669 0.086634 -0.023662 5.88685 8.45173 3.45303 0.040831 0.001798 -0.005828 5.75108 8.99104 10.84739 0.319271 -0.641415 0.544370 8.35242 8.26439 5.29994 0.008835 0.013193 -0.116159 8.20235 8.33668 12.75419 0.044006 -0.016600 0.023903 9.40666 3.76148 15.25209 0.014880 0.040195 -0.006065 5.29134 2.10223 15.19341 0.004641 -0.179645 -0.158529 5.58384 4.98331 16.32089 -1.317001 0.233928 -0.966488 0.69799 0.14651 2.41642 -0.012980 -0.016415 0.021520 0.79461 0.27824 10.26788 -0.120628 -0.003220 -0.053682 2.93808 2.34424 6.28344 0.006351 0.007261 0.036115 2.91803 1.81298 12.93014 -0.014191 0.027749 -0.022172 1.50512 2.61629 2.51596 0.002370 0.038468 0.011980 1.52236 2.69321 9.71735 -0.030588 -0.164976 -0.070675 4.07524 4.76882 6.27120 0.020973 -0.068552 -0.005930 3.49838 4.24683 13.93539 0.083961 -0.016967 0.066204 4.53334 3.00847 4.30796 0.032191 -0.021078 0.012189 4.37021 3.65170 11.25589 -0.525672 -0.670561 1.241493 2.17067 4.24195 4.54961 -0.038234 0.020671 0.020432 1.93652 3.96659 12.02561 0.038529 -0.013144 -0.006871 2.60550 0.68284 8.34240 0.025091 -0.005501 -0.015445 1.47708 0.67553 14.94018 -0.010805 0.009848 -0.025745 0.13701 1.40821 7.86991 -0.037880 0.026371 -0.025075 8.74073 2.23692 15.42725 -0.036112 0.008953 0.013679 0.49536 5.06854 2.56549 -0.006432 -0.017540 0.024532 0.69133 5.13438 10.09884 -0.290960 0.177408 -0.484772 3.00486 7.23003 6.27931 -0.013476 0.049209 -0.005660 3.70033 6.70404 13.24304 0.212815 -0.082018 0.152650 1.61609 7.42942 2.49391 0.004051 0.004806 0.023859 1.40408 7.58213 9.65039 -0.034110 0.137089 0.052031 4.11017 9.66701 6.28089 0.020196 -0.024418 0.025280 3.67255 9.20537 13.85024 0.007994 -0.015059 -0.021824 4.64460 7.88531 4.34328 0.012131 0.003651 0.034437 4.28641 8.47814 11.32577 0.106652 -0.065546 0.019001 2.27596 9.10900 4.49739 -0.013097 0.024480 0.035884 1.82356 8.40781 12.17202 0.055941 -0.071982 -0.021296 2.70045 5.62431 8.39224 0.064304 0.021780 -0.068005 0.28041 6.25708 7.65577 -0.013101 0.065523 -0.077453 8.96570 5.22054 15.92633 -0.120884 -0.016407 -0.039756 5.43753 9.62382 2.44379 0.010615 -0.011721 0.014871 5.60880 0.78033 10.33861 0.073401 -0.055221 0.249509 7.96584 1.89758 6.00423 -0.026653 0.023713 0.041748 7.65185 1.95370 13.02806 0.026157 0.034158 -0.015117 6.33914 2.30596 2.53196 -0.011562 0.024785 0.008141 6.42018 3.16217 9.60558 0.088766 -0.050364 0.202181 8.56655 4.33340 6.63840 -0.011745 -0.086317 -0.030327 9.00396 4.16473 13.72350 0.000331 0.011962 0.002474 9.50238 3.20729 4.35038 0.049575 -0.032452 0.004074 9.22310 3.17975 11.40751 1.057686 -0.333702 -1.720261 6.98005 3.94776 4.55312 -0.042265 0.012284 0.016163 6.88073 4.24103 12.05020 0.031216 0.005902 0.006349 7.39455 0.94838 8.42524 -0.093767 0.025488 0.085301 6.50758 0.95252 15.24094 -0.043312 0.120029 -0.027951 4.95317 1.81032 7.91203 0.079552 0.017207 0.093253 3.83145 1.46855 15.50465 0.011690 -0.002968 -0.053491 5.40081 4.76328 2.47208 -0.007439 -0.003113 -0.006481 5.72889 5.64051 10.25825 -0.186879 0.062299 -0.331697 8.05086 6.77733 5.88571 -0.033581 0.039566 0.008549 8.18789 6.99406 13.70636 0.083786 0.032391 -0.025119 6.37924 7.16884 2.51406 0.011080 0.018398 0.016199 6.31915 8.09314 9.62248 -0.006674 0.126303 -0.043769 8.66875 9.20291 6.59193 0.010741 -0.022887 0.022803 8.64323 9.52944 13.90690 0.036718 -0.021887 -0.025588 9.59971 8.13111 4.27945 0.060880 -0.027822 0.022090 9.12757 8.07245 11.38136 -0.736808 0.418747 1.655870 7.08244 8.86113 4.48485 -0.051050 0.037887 0.002414 6.75588 8.82705 12.16117 0.033004 -0.005991 0.005390 7.56425 6.05952 8.42406 -0.023369 -0.006198 0.000377 6.51711 5.64572 15.16935 0.400697 0.073155 -0.174398 5.06937 6.63853 7.82524 0.012526 0.021548 -0.041633 4.10810 5.72108 15.92562 0.690925 -0.284236 0.414384 5.53021 3.36139 16.17193 0.141719 -0.254299 -0.039881 5.26137 2.57380 13.60853 0.021356 -0.067892 -0.033453 8.06958 7.57559 16.36109 -0.111226 -0.095675 -0.100047 1.18052 3.57274 15.78761 0.047510 -0.027765 0.003924 1.71799 6.25977 14.76568 0.083056 0.110957 0.150080 6.13699 5.19260 17.83868 -0.584891 0.485895 0.181665 3.66502 6.66362 18.65821 0.238024 -0.164947 -1.377676 1.00570 1.09031 2.51267 0.003069 -0.016373 -0.013786 1.94674 2.90037 1.69924 0.007470 -0.015500 -0.005441 0.93543 5.96285 2.56643 0.010230 0.011568 -0.012181 2.04724 7.67811 1.65985 0.000302 -0.016518 0.001545 5.77267 0.81621 2.53088 0.002626 -0.015542 -0.028295 6.71537 2.57148 1.67677 -0.000154 -0.012176 0.002745 5.77530 5.68547 2.53725 0.013123 0.018601 -0.011837 6.76885 7.42156 1.66092 0.003370 -0.019472 0.003592 5.99590 2.19294 13.07686 -0.006720 -0.015211 -0.028379 0.79605 0.12091 14.51290 -0.038018 -0.020144 -0.002802 7.47351 8.34004 16.26962 0.058121 -0.053656 0.014221 1.46118 2.63608 15.83563 0.018571 -0.008984 0.004204 1.22717 5.95348 15.54635 0.073531 -0.050028 0.164105 7.09197 5.19120 18.00191 0.083443 0.115445 -0.006189 4.50936 6.16446 18.66156 0.003709 0.100898 0.610468 3.55480 6.67793 17.66135 -0.327617 0.187113 1.044926 ----------------------------------------------------------------------------------- total drift: 0.096920 0.072421 0.039890 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8793398041 eV energy without entropy= -846.8909356498 energy(sigma->0) = -846.88320509 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.959 0.485 2.064 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.941 0.465 2.025 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.438 1.938 29 0.624 0.958 0.476 2.058 30 0.627 0.975 0.493 2.095 31 0.621 0.957 0.481 2.059 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 2.977 0.006 4.219 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 3.005 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.240 2.970 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 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 2.989 0.006 4.229 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 4.235 56 1.235 2.991 0.006 4.231 57 1.232 2.998 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.947 0.006 4.194 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 2.996 0.007 4.244 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 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.950 0.007 4.198 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 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 1.229 2.973 0.005 4.207 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 2.951 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.230 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.242 2.986 0.007 4.235 93 1.231 3.007 0.005 4.242 94 1.235 2.948 0.005 4.187 95 1.232 2.999 0.005 4.237 96 1.245 2.984 0.010 4.239 97 1.244 2.951 0.011 4.205 98 1.245 2.959 0.011 4.215 99 1.243 2.964 0.010 4.217 100 1.236 2.975 0.010 4.221 101 1.256 2.908 0.015 4.179 102 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 0.158 113 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 0.155 0.006 0.000 0.161 117 0.149 0.005 0.000 0.154 -------------------------------------------------- tot 108.12 239.26 16.10 363.48 total amount of memory used by VASP MPI-rank0 426142. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12076. 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): 1048.406 User time (sec): 857.225 System time (sec): 191.182 Elapsed time (sec): 1049.889 Maximum memory used (kb): 945416. Average memory used (kb): N/A Minor page faults: 309208 Major page faults: 0 Voluntary context switches: 23282