iterations/neb0_image02_iter2_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 2025.06.30 19:49:41 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 0.303 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 0.345 0.536- 39 1.64 43 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 0.326 0.590 0.617- 39 1.62 99 1.63 51 1.64 94 1.65 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 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 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 0.352 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 0.816 0.655 0.650- 92 1.62 97 1.64 82 1.66 62 1.67 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 0.855 0.545- 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 1.66 47 1.67 30 0.544 0.217 0.649- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.576 0.510 0.699- 100 1.52 95 1.61 92 1.61 94 1.89 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 0.298 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 1.64 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 0.152 0.068 0.638- 111 0.98 3 1.63 46 0.014 0.145 0.336- 16 1.62 1 1.62 47 0.898 0.229 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 0.379 0.688 0.564- 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- 14 1.62 26 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.863 0.519- 14 1.63 12 1.63 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 0.918 0.535 0.679- 29 1.66 24 1.67 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- 21 1.64 17 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 0.925 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 0.099 0.651- 17 1.65 30 1.67 77 0.508 0.186 0.338- 15 1.62 2 1.62 78 0.394 0.152 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 0.717 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 1.66 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 1.68 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 0.668 0.580 0.649- 31 1.61 24 1.62 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.410 0.595 0.678- 10 1.65 31 1.89 95 0.571 0.346 0.691- 31 1.61 30 1.62 96 0.540 0.263 0.581- 110 0.98 30 1.65 97 0.827 0.777 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.170 0.643 0.629- 114 0.97 10 1.63 100 0.631 0.533 0.758- 115 0.91 31 1.52 101 0.382 0.681 0.796- 116 0.88 117 1.20 102 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 0.224 0.558- 96 0.98 111 0.082 0.012 0.620- 45 0.98 112 0.766 0.855 0.694- 97 0.97 113 0.150 0.271 0.676- 98 0.98 114 0.128 0.610 0.664- 99 0.97 115 0.719 0.535 0.772- 100 0.91 116 0.459 0.638 0.805- 101 0.88 117 0.332 0.702 0.750- 101 1.20 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 0.302904210 0.087954470 0.608739900 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345334610 0.344964630 0.536172070 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.326223870 0.590167550 0.616684860 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346166900 0.838906680 0.539090080 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814417150 0.120991010 0.616765510 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.839065140 0.352454100 0.535931710 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.816417090 0.654852580 0.650236110 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841852830 0.854877810 0.544582810 0.964768050 0.385890590 0.651279180 0.543921260 0.217439370 0.648585260 0.576265670 0.509617960 0.698537140 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.298334860 0.186243440 0.552057810 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.359482040 0.436180280 0.594612200 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.199212930 0.407196050 0.513112130 0.267386660 0.070075480 0.356091680 0.152368260 0.068371890 0.637810400 0.014060210 0.144516440 0.335923740 0.897631870 0.228744020 0.658524760 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.379138910 0.687933510 0.564271720 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.377367380 0.944926530 0.591176600 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187339540 0.862580860 0.519414570 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.917685200 0.534951890 0.679274150 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785405280 0.200477110 0.556177580 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924789320 0.426783600 0.585840830 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706360800 0.434885160 0.514352310 0.758857240 0.097326340 0.359627710 0.667641180 0.099177400 0.650546370 0.508313220 0.185781620 0.337721450 0.393819760 0.152490320 0.661665540 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.840353230 0.717040590 0.585157540 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886958380 0.977501890 0.593662890 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693633840 0.905543850 0.519037470 0.776272950 0.621851440 0.359577360 0.667583780 0.580300060 0.649325770 0.520238550 0.681272050 0.334016810 0.409934880 0.594815550 0.677734970 0.570764370 0.345883230 0.690773390 0.539556780 0.262968250 0.580734600 0.827299170 0.776726190 0.698134020 0.120838690 0.367047810 0.674221560 0.169960660 0.642506780 0.629267360 0.631271020 0.533462760 0.758496730 0.382346250 0.681240230 0.796071420 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 0.614857680 0.224204470 0.557980780 0.082079560 0.011708140 0.619627200 0.766374480 0.855088770 0.694167710 0.150114060 0.271116020 0.676312610 0.128117390 0.609922750 0.664437380 0.719483000 0.535073320 0.771717430 0.458920620 0.638005570 0.805378330 0.331593070 0.702423960 0.750301920 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 0.30290421 0.08795447 0.60873990 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34533461 0.34496463 0.53617207 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.32622387 0.59016755 0.61668486 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34616690 0.83890668 0.53909008 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81441715 0.12099101 0.61676551 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83906514 0.35245410 0.53593171 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81641709 0.65485258 0.65023611 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84185283 0.85487781 0.54458281 0.96476805 0.38589059 0.65127918 0.54392126 0.21743937 0.64858526 0.57626567 0.50961796 0.69853714 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29833486 0.18624344 0.55205781 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35948204 0.43618028 0.59461220 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19921293 0.40719605 0.51311213 0.26738666 0.07007548 0.35609168 0.15236826 0.06837189 0.63781040 0.01406021 0.14451644 0.33592374 0.89763187 0.22874402 0.65852476 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37913891 0.68793351 0.56427172 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37736738 0.94492653 0.59117660 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18733954 0.86258086 0.51941457 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91768520 0.53495189 0.67927415 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78540528 0.20047711 0.55617758 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92478932 0.42678360 0.58584083 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70636080 0.43488516 0.51435231 0.75885724 0.09732634 0.35962771 0.66764118 0.09917740 0.65054637 0.50831322 0.18578162 0.33772145 0.39381976 0.15249032 0.66166554 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.84035323 0.71704059 0.58515754 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88695838 0.97750189 0.59366289 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69363384 0.90554385 0.51903747 0.77627295 0.62185144 0.35957736 0.66758378 0.58030006 0.64932577 0.52023855 0.68127205 0.33401681 0.40993488 0.59481555 0.67773497 0.57076437 0.34588323 0.69077339 0.53955678 0.26296825 0.58073460 0.82729917 0.77672619 0.69813402 0.12083869 0.36704781 0.67422156 0.16996066 0.64250678 0.62926736 0.63127102 0.53346276 0.75849673 0.38234625 0.68124023 0.79607142 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 0.61485768 0.22420447 0.55798078 0.08207956 0.01170814 0.61962720 0.76637448 0.85508877 0.69416771 0.15011406 0.27111602 0.67631261 0.12811739 0.60992275 0.66443738 0.71948300 0.53507332 0.77171743 0.45892062 0.63800557 0.80537833 0.33159307 0.70242396 0.75030192 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.95159555 0.85705650 14.26136358 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36505095 3.36144574 12.56126768 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.17882978 5.75078146 14.44749556 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37316105 8.17457514 12.62962989 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93594132 1.17897512 14.44938500 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17611923 3.43442554 12.55563660 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.95542938 6.38109309 15.23352351 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20328337 8.33020294 12.75831181 9.40100860 3.76024139 15.25796022 5.30014281 2.11879880 15.19484792 5.61531709 4.96588048 16.36510458 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.90707034 1.81481568 12.93343371 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.50290803 4.25028023 13.93038435 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.94119454 3.96784861 12.02102679 2.60550118 0.68283790 8.34240193 1.48472508 0.66623758 14.94241795 0.13700719 1.40821444 7.86991389 8.74681218 2.22895493 15.42770735 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69445086 6.70344426 13.21957729 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67718851 9.20766648 13.84989621 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82549643 8.40526393 12.16867833 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.94221825 5.21274240 15.91381742 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65324038 1.95351311 13.02995037 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.01144307 4.15871597 13.72489150 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88300567 4.23766016 12.05008133 7.39454778 0.94837900 8.42524291 6.50570930 0.96641632 15.24079218 4.95316668 1.81031556 7.91203006 3.83750576 1.48591447 15.50128854 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18867079 6.98707296 13.70888360 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64280628 9.52509122 13.90814421 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75899010 8.82390905 12.15984376 7.56425203 6.05951942 8.42406333 6.50514998 5.65462948 15.21219636 5.06937091 6.63853286 7.82523894 3.99453665 5.79607306 15.87775800 5.56171067 3.37039688 16.18321793 5.25761392 2.56244678 13.60526437 8.06146785 7.56866855 16.35566042 1.17749086 3.57663132 15.79544696 1.65615106 6.26079167 14.74227434 6.15130683 5.19823184 17.76981867 3.72570421 6.63822280 18.65010648 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 5.99136999 2.18472010 13.07219516 0.79980950 0.11408786 14.51642776 7.46779817 8.33225860 16.26273898 1.46275944 2.64184126 15.84443541 1.24841685 5.94328245 15.56622632 7.01087259 5.21392565 18.07954900 4.47186938 6.21693044 18.86814579 3.23114898 6.84464384 17.57783329 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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 1343 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) : 0.4231293E+04 (-0.2386520E+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 = 45883.43927150 -Hartree energ DENC = -75985.49226285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66512025 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01529069 eigenvalues EBANDS = -1939.36412028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.29263433 eV energy without entropy = 4231.30792502 energy(sigma->0) = 4231.29773122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4661063E+04 (-0.4561044E+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 = 45883.43927150 -Hartree energ DENC = -75985.49226285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66512025 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01075613 eigenvalues EBANDS = -6600.45333557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.77053413 eV energy without entropy = -429.78129026 energy(sigma->0) = -429.77411951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5120648E+03 (-0.5098255E+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 = 45883.43927150 -Hartree energ DENC = -75985.49226285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66512025 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01163501 eigenvalues EBANDS = -7112.51905625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.83537594 eV energy without entropy = -941.84701095 energy(sigma->0) = -941.83925428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1221148E+02 (-0.1216575E+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 = 45883.43927150 -Hartree energ DENC = -75985.49226285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66512025 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162871 eigenvalues EBANDS = -7124.73053389 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.04685988 eV energy without entropy = -954.05848859 energy(sigma->0) = -954.05073611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4020583E+00 (-0.4015426E+00) number of electron 559.9999656 magnetization augmentation part 51.9499602 magnetization Broyden mixing: rms(total) = 0.81522E+01 rms(broyden)= 0.81466E+01 rms(prec ) = 0.84653E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -75985.49226285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.66512025 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162736 eigenvalues EBANDS = -7125.13259079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.44891813 eV energy without entropy = -954.46054548 energy(sigma->0) = -954.45279391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1089489E+03 (-0.4737690E+02) number of electron 559.9999714 magnetization augmentation part 42.2780452 magnetization Broyden mixing: rms(total) = 0.37790E+01 rms(broyden)= 0.37766E+01 rms(prec ) = 0.38120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77299.01650885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85591794 PAW double counting = 45982.52856290 -45586.04261644 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5762.99339059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.49999673 eV energy without entropy = -845.51159254 energy(sigma->0) = -845.50386200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5326155E+00 (-0.1444970E+01) number of electron 559.9999716 magnetization augmentation part 41.6025441 magnetization Broyden mixing: rms(total) = 0.14650E+01 rms(broyden)= 0.14648E+01 rms(prec ) = 0.14935E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.2764 1.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77510.44203226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93975765 PAW double counting = 65721.36304830 -65324.59215899 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5562.40403426 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.96738124 eV energy without entropy = -844.97897708 energy(sigma->0) = -844.97124652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3564274E+00 (-0.9561508E-01) number of electron 559.9999715 magnetization augmentation part 41.8069270 magnetization Broyden mixing: rms(total) = 0.59880E+00 rms(broyden)= 0.59878E+00 rms(prec ) = 0.61652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0862 1.0862 2.5065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77611.72927729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.92348399 PAW double counting = 75786.87011200 -75390.19252920 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5464.65078163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.61095379 eV energy without entropy = -844.62254964 energy(sigma->0) = -844.61481908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.5531999E-01 (-0.4374796E-01) number of electron 559.9999716 magnetization augmentation part 41.7364501 magnetization Broyden mixing: rms(total) = 0.89175E-01 rms(broyden)= 0.89130E-01 rms(prec ) = 0.10043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 2.5208 1.3558 1.0310 1.0310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77740.51109341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.81773037 PAW double counting = 83726.16779148 -83330.07262952 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5341.12547106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55563380 eV energy without entropy = -844.56722965 energy(sigma->0) = -844.55949908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3698173E-02 (-0.7215200E-02) number of electron 559.9999716 magnetization augmentation part 41.6969525 magnetization Broyden mixing: rms(total) = 0.59902E-01 rms(broyden)= 0.59874E-01 rms(prec ) = 0.69262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.5494 1.6382 1.0228 1.0228 0.6934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77763.93412814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33394729 PAW double counting = 83275.58952769 -82879.46039805 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5318.25631911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55933197 eV energy without entropy = -844.57092783 energy(sigma->0) = -844.56319726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1886316E-02 (-0.8165452E-03) number of electron 559.9999716 magnetization augmentation part 41.7077046 magnetization Broyden mixing: rms(total) = 0.32398E-01 rms(broyden)= 0.32394E-01 rms(prec ) = 0.42543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.5210 2.2426 1.0163 1.0163 0.9999 0.9999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77776.97715799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46529409 PAW double counting = 83045.72394960 -82649.50853156 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5305.42903814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55744566 eV energy without entropy = -844.56904151 energy(sigma->0) = -844.56131094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.5748971E-03 (-0.6413612E-03) number of electron 559.9999716 magnetization augmentation part 41.7080545 magnetization Broyden mixing: rms(total) = 0.11975E-01 rms(broyden)= 0.11965E-01 rms(prec ) = 0.22315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 3.0317 2.5149 1.1624 1.1624 0.9059 0.9568 0.9568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77795.10910827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61373448 PAW double counting = 82744.18959530 -82347.90648552 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5287.51264510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55687076 eV energy without entropy = -844.56846662 energy(sigma->0) = -844.56073605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2565418E-02 (-0.5306815E-03) number of electron 559.9999716 magnetization augmentation part 41.7123517 magnetization Broyden mixing: rms(total) = 0.13135E-01 rms(broyden)= 0.13128E-01 rms(prec ) = 0.17581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 3.1307 2.5471 1.2944 1.1708 1.1708 1.1176 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77811.17731029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70416484 PAW double counting = 82638.00308072 -82241.66888652 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5271.58852328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.55943618 eV energy without entropy = -844.57103204 energy(sigma->0) = -844.56330147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4386528E-02 (-0.3594298E-03) number of electron 559.9999716 magnetization augmentation part 41.7112594 magnetization Broyden mixing: rms(total) = 0.86606E-02 rms(broyden)= 0.86490E-02 rms(prec ) = 0.11625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 3.2925 2.5341 1.5819 1.1064 1.1064 1.0691 0.8654 0.9974 0.9974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77819.91132151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72882595 PAW double counting = 82706.40902429 -82310.08291538 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5262.87547441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.56382271 eV energy without entropy = -844.57541857 energy(sigma->0) = -844.56768799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2998771E-02 (-0.6990772E-04) number of electron 559.9999716 magnetization augmentation part 41.7096946 magnetization Broyden mixing: rms(total) = 0.40831E-02 rms(broyden)= 0.40793E-02 rms(prec ) = 0.65469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6950 4.5967 2.7452 2.4194 1.1267 1.1267 1.0830 1.0830 0.9350 0.9172 0.9172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77825.69967258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75437143 PAW double counting = 82745.47800587 -82349.15596737 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5257.11159718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.56682148 eV energy without entropy = -844.57841734 energy(sigma->0) = -844.57068676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3419261E-02 (-0.5613084E-04) number of electron 559.9999716 magnetization augmentation part 41.7087223 magnetization Broyden mixing: rms(total) = 0.35100E-02 rms(broyden)= 0.35076E-02 rms(prec ) = 0.43064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7330 5.4806 2.8239 2.4880 1.1012 1.1012 1.1601 1.1601 1.0198 1.0198 0.8540 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77832.25120822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76490326 PAW double counting = 82790.93311409 -82394.61663622 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5250.56845200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57024074 eV energy without entropy = -844.58183660 energy(sigma->0) = -844.57410603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1021106E-02 (-0.1954193E-04) number of electron 559.9999716 magnetization augmentation part 41.7087643 magnetization Broyden mixing: rms(total) = 0.25745E-02 rms(broyden)= 0.25728E-02 rms(prec ) = 0.31124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6905 5.6978 2.8327 2.4625 1.1901 1.1901 1.4441 1.0094 1.0094 1.0527 0.9394 0.7292 0.7292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77833.67561036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76394934 PAW double counting = 82790.06001167 -82393.74430413 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5249.14334674 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57126184 eV energy without entropy = -844.58285771 energy(sigma->0) = -844.57512713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2904 total energy-change (2. order) :-0.8505461E-03 (-0.4387464E-05) number of electron 559.9999716 magnetization augmentation part 41.7090808 magnetization Broyden mixing: rms(total) = 0.18122E-02 rms(broyden)= 0.18118E-02 rms(prec ) = 0.21972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7924 6.4212 3.0552 2.4477 2.3755 0.9892 0.9892 1.1393 1.1393 1.0559 1.0559 0.9007 0.9007 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77834.26455294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75935626 PAW double counting = 82773.99092666 -82377.67443457 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5248.55144616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57211239 eV energy without entropy = -844.58370826 energy(sigma->0) = -844.57597768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.6863231E-03 (-0.4245930E-05) number of electron 559.9999716 magnetization augmentation part 41.7092960 magnetization Broyden mixing: rms(total) = 0.89635E-03 rms(broyden)= 0.89574E-03 rms(prec ) = 0.10656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8636 7.3295 3.4727 2.6128 2.4974 1.0696 1.0696 1.1723 1.1723 1.0877 1.0877 0.8468 0.8468 0.9126 0.9126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77835.02373339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75758143 PAW double counting = 82768.56668371 -82372.25032099 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5247.79104782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57279871 eV energy without entropy = -844.58439458 energy(sigma->0) = -844.57666400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2796 total energy-change (2. order) :-0.1508398E-03 (-0.4709084E-05) number of electron 559.9999716 magnetization augmentation part 41.7091784 magnetization Broyden mixing: rms(total) = 0.79107E-03 rms(broyden)= 0.78947E-03 rms(prec ) = 0.86740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8172 7.5376 3.6398 2.7295 2.4784 1.0380 1.0380 1.1988 1.1988 1.1203 1.1203 0.8941 0.8941 0.8494 0.7604 0.7604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77835.21960317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75901151 PAW double counting = 82769.11145483 -82372.79502424 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5247.59682684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57294955 eV energy without entropy = -844.58454542 energy(sigma->0) = -844.57681484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3460082E-04 (-0.5819122E-06) number of electron 559.9999716 magnetization augmentation part 41.7092477 magnetization Broyden mixing: rms(total) = 0.59613E-03 rms(broyden)= 0.59606E-03 rms(prec ) = 0.64773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8053 7.5851 3.7716 2.7630 2.4319 1.4952 1.2253 1.2253 0.9974 0.9974 1.0246 1.0246 0.9191 0.9191 0.8085 0.8481 0.8481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77835.25345414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75928063 PAW double counting = 82769.38192777 -82373.06474992 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5247.56402686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57298415 eV energy without entropy = -844.58458002 energy(sigma->0) = -844.57684944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2057229E-04 (-0.1968569E-06) number of electron 559.9999716 magnetization augmentation part 41.7092730 magnetization Broyden mixing: rms(total) = 0.34211E-03 rms(broyden)= 0.34204E-03 rms(prec ) = 0.38288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8912 7.8434 4.6349 2.9346 2.4952 2.1741 1.0299 1.0299 1.1872 1.1872 1.1021 1.0574 1.0574 0.9145 0.8791 0.8791 0.8725 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77835.27387115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75971221 PAW double counting = 82771.00754859 -82374.69002028 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5247.54441245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57300473 eV energy without entropy = -844.58460059 energy(sigma->0) = -844.57687002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1717823E-04 (-0.2965059E-06) number of electron 559.9999716 magnetization augmentation part 41.7092350 magnetization Broyden mixing: rms(total) = 0.14236E-03 rms(broyden)= 0.14207E-03 rms(prec ) = 0.16381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8550 7.9107 4.6749 2.8578 2.5373 2.2002 1.3880 1.0402 1.0402 1.1478 1.1478 1.1005 1.1005 0.9327 0.9327 0.9527 0.8176 0.8176 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77835.31889432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76077099 PAW double counting = 82771.72936981 -82375.41144990 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5247.50085684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57302190 eV energy without entropy = -844.58461777 energy(sigma->0) = -844.57688719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1995773E-05 (-0.6523715E-07) number of electron 559.9999716 magnetization augmentation part 41.7092350 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45883.43927150 -Hartree energ DENC = -77835.34079870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76094620 PAW double counting = 82771.93733337 -82375.61957814 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5247.47896498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.57302390 eV energy without entropy = -844.58461977 energy(sigma->0) = -844.57688919 -------------------------------------------------------------------------------------------------------- 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 -90.2439 2 -90.2591 3 -90.1738 4 -89.9506 5 -89.9800 6 -90.1991 7 -90.2686 8 -90.1207 9 -90.2001 10 -89.7304 11 -89.9223 12 -90.3525 13 -90.1860 14 -90.1961 15 -90.3993 16 -90.2400 17 -91.1545 18 -89.9676 19 -90.3239 20 -90.1706 21 -90.4050 22 -90.1842 23 -90.1320 24 -90.6185 25 -89.9451 26 -90.5085 27 -90.1646 28 -91.1516 29 -90.7508 30 -90.7018 31 -90.7179 32 -75.4457 33 -76.2361 34 -76.1197 35 -75.9194 36 -76.4621 37 -76.0494 38 -76.1119 39 -75.6592 40 -76.0499 41 -76.1489 42 -76.0564 43 -75.6096 44 -76.1432 45 -76.2538 46 -76.1452 47 -76.7338 48 -75.4748 49 -75.9005 50 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0.626520 1.10768 8.70983 3.42919 -0.003106 -0.006077 -0.006649 0.86185 8.51466 10.85531 0.368652 -0.167696 -0.017056 3.50580 8.47334 5.34819 -0.024882 -0.027646 -0.051352 3.37316 8.17458 12.62963 0.031726 -0.094085 0.077635 6.08976 1.66641 9.05526 0.030090 -0.039854 -0.198729 8.47391 0.94253 7.21552 0.080685 -0.031297 -0.077140 7.93594 1.17898 14.44939 0.006579 -0.036626 -0.077464 5.81565 3.57445 3.47499 0.048809 -0.009601 0.023288 5.84833 4.11701 10.79491 -0.293367 0.849342 -0.167019 8.25403 3.36542 5.37144 0.012971 0.058402 -0.053960 8.17612 3.43443 12.55564 0.024762 0.006542 -0.041726 6.16166 6.59339 9.01815 -0.059945 -0.077979 0.137588 8.53625 5.87040 7.14229 0.066900 0.025836 0.054719 7.95543 6.38109 15.23352 0.204329 0.202337 -0.133128 5.88685 8.45173 3.45303 0.039973 0.003912 0.034209 5.75108 8.99104 10.84739 0.338585 -0.672589 0.591686 8.35242 8.26439 5.29994 0.010131 0.009006 -0.076940 8.20328 8.33020 12.75831 0.015704 0.008766 -0.068244 9.40101 3.76024 15.25796 0.160637 -0.035994 -0.127319 5.30014 2.11880 15.19485 -0.191498 -0.286261 -0.233265 5.61532 4.96588 16.36510 -4.314539 1.289699 -4.689134 0.69799 0.14651 2.41642 -0.013600 -0.012734 0.008396 0.79461 0.27824 10.26788 -0.118765 0.009712 -0.073274 2.93808 2.34424 6.28344 0.006111 0.015893 0.018146 2.90707 1.81482 12.93343 0.016216 -0.067752 -0.023687 1.50512 2.61629 2.51596 0.003929 0.034435 -0.000859 1.52236 2.69321 9.71735 -0.029241 -0.182761 -0.094312 4.07524 4.76882 6.27120 0.020404 -0.079100 -0.025300 3.50291 4.25028 13.93038 -0.055348 -0.302368 -0.302532 4.53334 3.00847 4.30796 0.041902 -0.020450 -0.007267 4.37021 3.65170 11.25589 -0.447952 -0.704538 1.144665 2.17067 4.24195 4.54961 -0.047385 0.021343 0.001601 1.94119 3.96785 12.02103 -0.052584 -0.004956 -0.051968 2.60550 0.68284 8.34240 0.035152 -0.005377 -0.032988 1.48473 0.66624 14.94242 -0.060426 0.009192 0.039333 0.13701 1.40821 7.86991 -0.047663 0.024900 -0.044257 8.74681 2.22895 15.42771 -0.039012 0.050987 0.059226 0.49536 5.06854 2.56549 -0.007229 -0.013219 0.010585 0.69133 5.13438 10.09884 -0.297846 0.187032 -0.505830 3.00486 7.23003 6.27931 -0.013611 0.059029 -0.024923 3.69445 6.70344 13.21958 -0.030877 0.113841 -0.158576 1.61609 7.42942 2.49391 0.005871 -0.000093 0.010888 1.40408 7.58213 9.65039 -0.036167 0.126222 0.022776 4.11017 9.66701 6.28089 0.019940 -0.033220 0.007351 3.67719 9.20767 13.84990 -0.000298 0.048531 -0.005844 4.64460 7.88531 4.34328 0.021982 0.003999 0.014842 4.28641 8.47814 11.32577 0.234842 0.042355 -0.135376 2.27596 9.10900 4.49739 -0.021966 0.025137 0.016928 1.82550 8.40526 12.16868 -0.062902 0.021790 -0.036032 2.70045 5.62431 8.39224 0.074478 0.021009 -0.088793 0.28041 6.25708 7.65577 -0.023683 0.063713 -0.098562 8.94222 5.21274 15.91382 0.027128 -0.100157 0.232505 5.43753 9.62382 2.44379 0.010606 -0.008111 0.000456 5.60880 0.78033 10.33861 0.076650 -0.045083 0.243474 7.96584 1.89758 6.00423 -0.028223 0.032410 0.023284 7.65324 1.95351 13.02995 0.019714 -0.005721 0.019224 6.33914 2.30596 2.53196 -0.010035 0.020803 -0.005680 6.42018 3.16217 9.60558 0.088917 -0.062167 0.181298 8.56655 4.33340 6.63840 -0.013667 -0.096220 -0.049370 9.01144 4.15872 13.72489 -0.023362 -0.015529 -0.030848 9.50238 3.20729 4.35038 0.058850 -0.030095 -0.014495 9.22310 3.17975 11.40751 1.079273 -0.334785 -1.733855 6.98005 3.94776 4.55312 -0.052655 0.013347 -0.004216 6.88301 4.23766 12.05008 0.012660 0.014604 0.005765 7.39455 0.94838 8.42524 -0.087175 0.022761 0.068386 6.50571 0.96642 15.24079 0.023878 0.015510 0.053347 4.95317 1.81032 7.91203 0.070409 0.014280 0.076695 3.83751 1.48591 15.50129 0.035066 0.023331 0.062749 5.40081 4.76328 2.47208 -0.007516 0.002078 -0.023240 5.72889 5.64051 10.25825 -0.180049 0.057908 -0.338426 8.05086 6.77733 5.88571 -0.035251 0.048447 -0.010586 8.18867 6.98707 13.70888 -0.002762 0.008777 -0.033210 6.37924 7.16884 2.51406 0.012725 0.012102 0.001080 6.31915 8.09314 9.62248 -0.009184 0.118414 -0.065559 8.66875 9.20291 6.59193 0.009452 -0.031668 0.003634 8.64281 9.52509 13.90814 -0.008907 0.040970 0.037024 9.59971 8.13111 4.27945 0.070432 -0.025719 0.003414 9.12757 8.07245 11.38136 -0.733697 0.400244 1.691168 7.08244 8.86113 4.48485 -0.061017 0.038462 -0.017278 6.75899 8.82391 12.15984 0.004534 0.000672 0.005260 7.56425 6.05952 8.42406 -0.015007 -0.009112 -0.018616 6.50515 5.65463 15.21220 0.266154 0.143437 -0.681019 5.06937 6.63853 7.82524 0.003562 0.019216 -0.060397 3.99454 5.79607 15.87776 2.508113 -1.147547 1.407486 5.56171 3.37040 16.18322 -0.094798 -0.941973 -0.193394 5.25761 2.56245 13.60526 0.002295 0.052465 -0.043432 8.06147 7.56867 16.35566 0.003686 0.012062 0.050985 1.17749 3.57663 15.79545 -0.048018 0.006277 0.017364 1.65615 6.26079 14.74227 -0.120550 0.091561 -0.055567 6.15131 5.19823 17.76982 -2.161973 0.898343 2.845862 3.72570 6.63822 18.65011 -8.678655 4.822826 -4.012915 1.00570 1.09031 2.51267 0.003171 -0.017552 -0.009960 1.94674 2.90037 1.69924 0.007620 -0.015535 0.000293 0.93543 5.96285 2.56643 0.010085 0.010478 -0.007798 2.04724 7.67811 1.65985 0.000358 -0.015564 0.007277 5.77267 0.81621 2.53088 0.002510 -0.017075 -0.024186 6.71537 2.57148 1.67677 0.000509 -0.012558 0.009562 5.77530 5.68547 2.53725 0.013008 0.017638 -0.006532 6.76885 7.42156 1.66092 0.004160 -0.017924 0.011218 5.99137 2.18472 13.07220 0.046926 -0.019494 -0.031133 0.79981 0.11409 14.51643 0.012627 0.001129 -0.001064 7.46780 8.33226 16.26274 0.003328 0.007068 0.011241 1.46276 2.64184 15.84444 0.020154 -0.007976 -0.000970 1.24842 5.94328 15.56623 0.012791 -0.018004 0.063972 7.01087 5.21393 18.07955 3.009449 0.180194 1.069085 4.47187 6.21693 18.86815 5.137973 -3.002873 -0.233738 3.23115 6.84464 17.57783 3.587371 -1.810605 4.462518 ----------------------------------------------------------------------------------- total drift: 0.078336 0.078428 0.011160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.5730239007 eV energy without entropy= -844.5846197658 energy(sigma->0) = -844.57688919 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.984 0.501 2.115 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 0.606 0.926 0.472 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.627 0.978 0.498 2.102 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.624 0.988 0.518 2.129 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 2.049 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.620 0.950 0.475 2.045 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.936 29 0.624 0.960 0.478 2.061 30 0.627 0.975 0.493 2.095 31 0.626 0.980 0.510 2.116 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.978 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 2.999 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 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 1.239 2.971 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 1.236 2.991 0.006 4.232 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 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.233 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.240 2.957 0.006 4.203 63 1.239 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 1.242 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 1.237 2.997 0.006 4.241 75 1.232 3.005 0.005 4.241 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.970 0.008 4.220 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 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 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.997 0.007 4.244 93 1.231 3.007 0.005 4.242 94 1.240 2.898 0.005 4.143 95 1.233 3.006 0.005 4.244 96 1.244 2.986 0.010 4.241 97 1.243 2.956 0.011 4.210 98 1.245 2.958 0.011 4.214 99 1.244 2.961 0.011 4.216 100 1.230 3.072 0.011 4.313 101 1.231 2.938 0.011 4.180 102 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 0.152 0.006 0.000 0.158 115 0.167 0.008 0.001 0.175 116 0.183 0.009 0.001 0.193 117 0.102 0.002 0.000 0.104 -------------------------------------------------- tot 108.11 239.44 16.16 363.70 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1099.029 User time (sec): 906.362 System time (sec): 192.667 Elapsed time (sec): 1100.395 Maximum memory used (kb): 941492. Average memory used (kb): N/A Minor page faults: 320667 Major page faults: 0 Voluntary context switches: 23802