iterations/neb0_image02_iter20_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 02:05:29 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 1.64 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 0.332 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.68 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 1.62 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 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.842 0.855 0.544- 90 1.64 82 1.64 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 0.215 0.649- 95 1.61 78 1.62 96 1.66 76 1.67 31 0.571 0.512 0.697- 92 1.63 95 1.64 100 1.65 94 1.67 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.552- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.359 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 1.68 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 0.658- 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 0.565- 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 1.62 58 0.234 0.935 0.192- 13 1.62 11 1.63 59 0.187 0.863 0.520- 12 1.63 14 1.63 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 0.920 0.536 0.680- 29 1.67 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 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 0.924 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 1.64 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 0.693 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 0.580 0.647- 24 1.63 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.422 0.587 0.680- 31 1.67 10 1.68 95 0.568 0.345 0.690- 30 1.61 31 1.64 96 0.540 0.264 0.581- 110 0.98 30 1.66 97 0.828 0.778 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 0.631 0.532 0.762- 115 0.97 31 1.65 101 0.377 0.683 0.796- 116 0.95 117 1.01 102 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 0.729 0.533 0.769- 100 0.97 116 0.461 0.633 0.796- 101 0.95 117 0.364 0.686 0.754- 101 1.01 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.128209070 0.127878220 0.385805960 0.373878220 0.121776770 0.306941700 0.302335060 0.087712290 0.608595680 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.345184850 0.345569270 0.536328180 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.332069880 0.589559110 0.618673560 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.346067980 0.838334840 0.539227590 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814527170 0.121181040 0.616691560 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838670530 0.352522830 0.535782060 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.817774190 0.655538850 0.650280520 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841695480 0.855483440 0.544416200 0.965227910 0.386012910 0.651026060 0.543092240 0.215471170 0.648515810 0.570876350 0.512155700 0.696557070 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.299467450 0.186062730 0.551934090 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.358892430 0.436087570 0.594827340 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198687600 0.407082600 0.513310260 0.267386660 0.070075480 0.356091680 0.151696710 0.069304640 0.637729520 0.014060210 0.144516440 0.335923740 0.897061480 0.229518310 0.658495970 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.379372440 0.687752170 0.565089980 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.376907010 0.944692660 0.591195680 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.187046180 0.862942580 0.519558220 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.920131880 0.535638440 0.679799050 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785219560 0.200481110 0.556096120 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.923968140 0.427341100 0.585755280 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706064890 0.435232330 0.514366590 0.758857240 0.097326340 0.359627710 0.667953850 0.097760670 0.650571760 0.508313220 0.185781620 0.337721450 0.393048400 0.150787350 0.661815440 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.839997240 0.717768320 0.585001550 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886934390 0.977901420 0.593622040 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693244150 0.905862860 0.519092140 0.776272950 0.621851440 0.359577360 0.668832080 0.579600790 0.647410820 0.520238550 0.681272050 0.334016810 0.422209420 0.587032620 0.679743330 0.567715760 0.344716230 0.690434020 0.539931950 0.264323660 0.580863560 0.828148470 0.777528570 0.698395790 0.121158480 0.366701670 0.673918050 0.175537400 0.642375390 0.629947860 0.630699510 0.532091680 0.761835080 0.377242070 0.683155570 0.796493600 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 0.615303440 0.225040240 0.558219130 0.081787450 0.012418090 0.619483820 0.766882660 0.855902930 0.694444290 0.149926870 0.270548790 0.675943530 0.125898290 0.610958510 0.663553100 0.729204130 0.532605020 0.768855360 0.461265750 0.633356640 0.796499240 0.364375240 0.685638030 0.753736590 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 0.30233506 0.08771229 0.60859568 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34518485 0.34556927 0.53632818 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.33206988 0.58955911 0.61867356 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34606798 0.83833484 0.53922759 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81452717 0.12118104 0.61669156 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83867053 0.35252283 0.53578206 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81777419 0.65553885 0.65028052 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84169548 0.85548344 0.54441620 0.96522791 0.38601291 0.65102606 0.54309224 0.21547117 0.64851581 0.57087635 0.51215570 0.69655707 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29946745 0.18606273 0.55193409 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35889243 0.43608757 0.59482734 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19868760 0.40708260 0.51331026 0.26738666 0.07007548 0.35609168 0.15169671 0.06930464 0.63772952 0.01406021 0.14451644 0.33592374 0.89706148 0.22951831 0.65849597 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37937244 0.68775217 0.56508998 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37690701 0.94469266 0.59119568 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18704618 0.86294258 0.51955822 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.92013188 0.53563844 0.67979905 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78521956 0.20048111 0.55609612 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92396814 0.42734110 0.58575528 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70606489 0.43523233 0.51436659 0.75885724 0.09732634 0.35962771 0.66795385 0.09776067 0.65057176 0.50831322 0.18578162 0.33772145 0.39304840 0.15078735 0.66181544 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.83999724 0.71776832 0.58500155 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88693439 0.97790142 0.59362204 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69324415 0.90586286 0.51909214 0.77627295 0.62185144 0.35957736 0.66883208 0.57960079 0.64741082 0.52023855 0.68127205 0.33401681 0.42220942 0.58703262 0.67974333 0.56771576 0.34471623 0.69043402 0.53993195 0.26432366 0.58086356 0.82814847 0.77752857 0.69839579 0.12115848 0.36670167 0.67391805 0.17553740 0.64237539 0.62994786 0.63069951 0.53209168 0.76183508 0.37724207 0.68315557 0.79649360 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 0.61530344 0.22504024 0.55821913 0.08178745 0.01241809 0.61948382 0.76688266 0.85590293 0.69444429 0.14992687 0.27054879 0.67594353 0.12589829 0.61095851 0.66355310 0.72920413 0.53260502 0.76885536 0.46126575 0.63335664 0.79649924 0.36437524 0.68563803 0.75373659 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.94604957 0.85469662 14.25798484 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36359164 3.36733755 12.56492498 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.23579517 5.74485263 14.49408619 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.37219714 8.16900295 12.63285143 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93701339 1.18082683 14.44765253 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17227402 3.43509526 12.55213065 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.96865340 6.38778033 15.23456393 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20175010 8.33610439 12.75440852 9.40548963 3.76143332 15.25203021 5.29206458 2.09962003 15.19322087 5.56280183 4.99060903 16.31871614 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91810666 1.81305478 12.93053524 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.49716268 4.24937683 13.93542458 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93607555 3.96674312 12.02566851 2.60550118 0.68283790 8.34240193 1.47818129 0.67532659 14.94052312 0.13700719 1.40821444 7.86991389 8.74125412 2.23649986 15.42703287 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69672645 6.70167723 13.23874722 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67270252 9.20538758 13.85034321 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82263783 8.40878864 12.17204372 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.96605948 5.21943236 15.92611461 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65143066 1.95355209 13.02804195 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00344123 4.16414843 13.72288726 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88012223 4.24104310 12.05041587 7.39454778 0.94837900 8.42524291 6.50875606 0.95261125 15.24138701 4.95316668 1.81031556 7.91203006 3.82998939 1.46932019 15.50480035 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18520191 6.99416420 13.70522911 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64257252 9.52898436 13.90718719 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75519284 8.82701758 12.16112455 7.56425203 6.05951942 8.42406333 6.51731381 5.64781557 15.16733352 5.06937091 6.63853286 7.82523894 4.11414370 5.72023370 15.92480922 5.53200403 3.35902525 16.17526728 5.26126970 2.57565433 13.60828561 8.06974370 7.57648720 16.36179308 1.18060700 3.57325842 15.78833642 1.71049260 6.25951136 14.75821688 6.14573785 5.18487160 17.84802847 3.67596745 6.65688648 18.65999718 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 5.99571362 2.19286411 13.07777915 0.79696308 0.12100584 14.51306870 7.47275004 8.34019204 16.26921860 1.46093540 2.63631399 15.83578872 1.22679323 5.95337523 15.54550969 7.10559839 5.18987375 18.01249734 4.49472107 6.17162977 18.66012931 3.55058894 6.68107637 17.65829963 -------------------------------------------------------------------------------------------------------- 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 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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 1348 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) : 0.4230067E+04 (-0.2386239E+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 = 45816.48251034 -Hartree energ DENC = -75924.91462084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.70990654 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01624357 eigenvalues EBANDS = -1934.25416347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.06730541 eV energy without entropy = 4230.08354898 energy(sigma->0) = 4230.07271993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4662038E+04 (-0.4562049E+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 = 45816.48251034 -Hartree energ DENC = -75924.91462084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.70990654 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01217406 eigenvalues EBANDS = -6596.32103935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.97115284 eV energy without entropy = -431.98332690 energy(sigma->0) = -431.97521086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5111908E+03 (-0.5090107E+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 = 45816.48251034 -Hartree energ DENC = -75924.91462084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.70990654 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01205308 eigenvalues EBANDS = -7107.51168084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.16191531 eV energy without entropy = -943.17396839 energy(sigma->0) = -943.16593300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1215887E+02 (-0.1211383E+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 = 45816.48251034 -Hartree energ DENC = -75924.91462084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.70990654 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01197600 eigenvalues EBANDS = -7119.67047172 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.32078328 eV energy without entropy = -955.33275928 energy(sigma->0) = -955.32477528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3994328E+00 (-0.3988886E+00) number of electron 559.9999580 magnetization augmentation part 51.8801711 magnetization Broyden mixing: rms(total) = 0.81183E+01 rms(broyden)= 0.81127E+01 rms(prec ) = 0.84302E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -75924.91462084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.70990654 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01196143 eigenvalues EBANDS = -7120.06988992 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72021604 eV energy without entropy = -955.73217747 energy(sigma->0) = -955.72420319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080484E+03 (-0.4711351E+02) number of electron 559.9999656 magnetization augmentation part 42.2314200 magnetization Broyden mixing: rms(total) = 0.37611E+01 rms(broyden)= 0.37587E+01 rms(prec ) = 0.37937E+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 = 45816.48251034 -Hartree energ DENC = -77229.34354493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.66117540 PAW double counting = 45875.74153106 -45479.08162088 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5767.86059349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.67177568 eV energy without entropy = -847.68337151 energy(sigma->0) = -847.67564096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4612727E+00 (-0.1433734E+01) number of electron 559.9999659 magnetization augmentation part 41.5555567 magnetization Broyden mixing: rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.2778 1.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77436.19269006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.74739249 PAW double counting = 65470.59291087 -65073.58038001 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5571.98901347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21050301 eV energy without entropy = -847.22209885 energy(sigma->0) = -847.21436829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3317524E+00 (-0.9570941E-01) number of electron 559.9999658 magnetization augmentation part 41.7683780 magnetization Broyden mixing: rms(total) = 0.59404E+00 rms(broyden)= 0.59403E+00 rms(prec ) = 0.61124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 1.0864 1.0864 2.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77532.90205899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.71637317 PAW double counting = 75473.81271525 -75076.85029828 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5478.86675897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87875064 eV energy without entropy = -846.89034648 energy(sigma->0) = -846.88261592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4168661E-01 (-0.4125464E-01) number of electron 559.9999658 magnetization augmentation part 41.6939217 magnetization Broyden mixing: rms(total) = 0.85793E-01 rms(broyden)= 0.85749E-01 rms(prec ) = 0.96028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 2.5194 1.0373 1.0373 1.4063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77656.93191336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.63429717 PAW double counting = 83317.83038849 -82921.44160521 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5360.13950830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83706403 eV energy without entropy = -846.84865988 energy(sigma->0) = -846.84092931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.7113889E-02 (-0.7220802E-02) number of electron 559.9999658 magnetization augmentation part 41.6508439 magnetization Broyden mixing: rms(total) = 0.59445E-01 rms(broyden)= 0.59416E-01 rms(prec ) = 0.67404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 2.5523 1.6714 1.0282 1.0282 0.6424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77679.56010836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16878387 PAW double counting = 82862.34011847 -82465.91556019 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.08868888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84417792 eV energy without entropy = -846.85577376 energy(sigma->0) = -846.84804320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3117041E-04 (-0.6554052E-03) number of electron 559.9999658 magnetization augmentation part 41.6639700 magnetization Broyden mixing: rms(total) = 0.33733E-01 rms(broyden)= 0.33729E-01 rms(prec ) = 0.42279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.5092 2.2231 1.0282 1.0282 1.0137 1.0137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77690.16747065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27569874 PAW double counting = 82652.62782909 -82256.12295276 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5327.66859069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84420909 eV energy without entropy = -846.85580494 energy(sigma->0) = -846.84807437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1354083E-02 (-0.6738691E-03) number of electron 559.9999659 magnetization augmentation part 41.6647638 magnetization Broyden mixing: rms(total) = 0.11676E-01 rms(broyden)= 0.11664E-01 rms(prec ) = 0.20636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 2.9498 2.5212 1.1447 1.1447 0.8940 0.9291 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77706.59982102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41253294 PAW double counting = 82342.51593259 -81945.94635269 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.43913217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84556317 eV energy without entropy = -846.85715902 energy(sigma->0) = -846.84942846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.3297839E-02 (-0.4267197E-03) number of electron 559.9999659 magnetization augmentation part 41.6697609 magnetization Broyden mixing: rms(total) = 0.13253E-01 rms(broyden)= 0.13247E-01 rms(prec ) = 0.17326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5053 3.1175 2.5432 1.1609 1.1609 1.1422 1.1422 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77719.21694329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48546350 PAW double counting = 82237.71175422 -81841.09291585 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.94749678 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.84886101 eV energy without entropy = -846.86045686 energy(sigma->0) = -846.85272630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3910064E-02 (-0.2887979E-03) number of electron 559.9999659 magnetization augmentation part 41.6694816 magnetization Broyden mixing: rms(total) = 0.92589E-02 rms(broyden)= 0.92504E-02 rms(prec ) = 0.12091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5967 3.4812 2.4678 2.1454 1.1536 1.1536 0.8852 1.0355 1.0240 1.0240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77726.39558073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51051305 PAW double counting = 82286.83346121 -81890.21336841 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5291.79907337 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85277108 eV energy without entropy = -846.86436692 energy(sigma->0) = -846.85663636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4698686E-02 (-0.1227971E-03) number of electron 559.9999659 magnetization augmentation part 41.6671030 magnetization Broyden mixing: rms(total) = 0.37318E-02 rms(broyden)= 0.37256E-02 rms(prec ) = 0.54780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7041 4.7305 2.7641 2.4855 1.0839 1.0839 1.0808 1.0808 0.9254 0.9254 0.8808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77734.86280017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54758634 PAW double counting = 82381.09816439 -81984.48633538 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.36536213 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85746976 eV energy without entropy = -846.86906561 energy(sigma->0) = -846.86133505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2140569E-02 (-0.3905991E-04) number of electron 559.9999659 magnetization augmentation part 41.6661471 magnetization Broyden mixing: rms(total) = 0.36686E-02 rms(broyden)= 0.36674E-02 rms(prec ) = 0.43425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7150 5.3005 2.8336 2.4704 1.0328 1.0328 1.0335 1.0335 1.2009 1.1295 0.9394 0.8583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77738.86643299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55053807 PAW double counting = 82398.74356723 -82002.13507086 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.36348896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85961033 eV energy without entropy = -846.87120618 energy(sigma->0) = -846.86347561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1046861E-02 (-0.2260054E-04) number of electron 559.9999659 magnetization augmentation part 41.6664049 magnetization Broyden mixing: rms(total) = 0.25777E-02 rms(broyden)= 0.25758E-02 rms(prec ) = 0.30345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7223 5.6248 2.8368 2.4550 1.3097 1.3097 1.3058 1.0575 1.0575 0.8659 0.8659 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77740.05268558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54538705 PAW double counting = 82384.37316974 -81987.76540042 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.17240517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86065719 eV energy without entropy = -846.87225304 energy(sigma->0) = -846.86452247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.6848493E-03 (-0.2842093E-05) number of electron 559.9999659 magnetization augmentation part 41.6665952 magnetization Broyden mixing: rms(total) = 0.13802E-02 rms(broyden)= 0.13799E-02 rms(prec ) = 0.17465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8668 6.8389 3.2128 2.5386 2.4913 0.9680 0.9680 1.1832 1.1832 1.0548 1.0548 0.8676 0.9534 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77740.72375163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54302788 PAW double counting = 82374.26333755 -81977.65646862 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.49876440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86134204 eV energy without entropy = -846.87293789 energy(sigma->0) = -846.86520732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.5625768E-03 (-0.4330952E-05) number of electron 559.9999659 magnetization augmentation part 41.6669209 magnetization Broyden mixing: rms(total) = 0.70764E-03 rms(broyden)= 0.70677E-03 rms(prec ) = 0.85112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8501 7.0900 3.3886 2.5876 2.4939 1.2218 1.2218 0.9839 0.9839 1.0233 1.0233 0.8621 0.8621 1.0798 1.0798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77741.45688701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54065843 PAW double counting = 82366.96690650 -81970.36087758 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.76298214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86190462 eV energy without entropy = -846.87350046 energy(sigma->0) = -846.86576990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.8850663E-04 (-0.3041671E-05) number of electron 559.9999659 magnetization augmentation part 41.6666544 magnetization Broyden mixing: rms(total) = 0.67956E-03 rms(broyden)= 0.67848E-03 rms(prec ) = 0.75793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8092 7.3109 3.4948 2.8025 2.4796 1.2685 1.2685 0.9800 0.9800 1.1552 1.0533 1.0034 0.9148 0.9148 0.8219 0.6901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77741.57970163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54301204 PAW double counting = 82368.56441840 -81971.95820797 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.64279114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86199313 eV energy without entropy = -846.87358897 energy(sigma->0) = -846.86585841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3900762E-04 (-0.3221316E-06) number of electron 559.9999659 magnetization augmentation part 41.6667835 magnetization Broyden mixing: rms(total) = 0.58091E-03 rms(broyden)= 0.58087E-03 rms(prec ) = 0.63109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8227 7.4443 3.7324 2.8227 2.4521 1.6499 1.2410 1.2410 1.0596 1.0596 0.8560 0.8757 0.8757 0.9452 0.9452 0.9815 0.9815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77741.62617710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54294279 PAW double counting = 82367.94962270 -81971.34231133 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.59738637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86203213 eV energy without entropy = -846.87362798 energy(sigma->0) = -846.86589742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2308662E-04 (-0.2314962E-06) number of electron 559.9999659 magnetization augmentation part 41.6668428 magnetization Broyden mixing: rms(total) = 0.26078E-03 rms(broyden)= 0.26065E-03 rms(prec ) = 0.29572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8911 7.7551 4.6040 2.9181 2.4972 2.1860 0.9783 0.9783 1.2436 1.2436 0.9759 0.9759 1.0227 1.0227 1.0258 1.0258 0.8484 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77741.67039353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54335443 PAW double counting = 82370.14041021 -81973.53245226 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.55425124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86205522 eV energy without entropy = -846.87365106 energy(sigma->0) = -846.86592050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9139578E-05 (-0.1733269E-06) number of electron 559.9999659 magnetization augmentation part 41.6668428 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45816.48251034 -Hartree energ DENC = -77741.72772340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54416054 PAW double counting = 82370.63474732 -81974.02661641 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.49790959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.86206436 eV energy without entropy = -846.87366020 energy(sigma->0) = -846.86592964 -------------------------------------------------------------------------------------------------------- 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 -90.3021 2 -90.2945 3 -90.2403 4 -89.9440 5 -90.0619 6 -90.2134 7 -90.4140 8 -90.1822 9 -90.2374 10 -90.2962 11 -89.9155 12 -90.4365 13 -90.2007 14 -90.3579 15 -90.4535 16 -90.2758 17 -91.1997 18 -89.9583 19 -90.3932 20 -90.1851 21 -90.4834 22 -90.2411 23 -90.1685 24 -90.7108 25 -89.9365 26 -90.5806 27 -90.1787 28 -91.2144 29 -90.8167 30 -90.6739 31 -90.7113 32 -75.4296 33 -76.3063 34 -76.1451 35 -76.0076 36 -76.4442 37 -76.1183 38 -76.1376 39 -75.9063 40 -76.0523 41 -76.2320 42 -76.0610 43 -75.7114 44 -76.1909 45 -76.3298 46 -76.1910 47 -76.7764 48 -75.4585 49 -75.9739 50 -76.0971 51 -76.1804 52 -76.4098 53 -76.2185 54 -76.1531 55 -76.2225 56 -76.0397 57 -76.3421 58 -76.0403 59 -76.3673 60 -76.1175 61 -76.0703 62 -76.5720 63 -75.4592 64 -76.5087 65 -76.1272 66 -76.9497 67 -76.4971 68 -76.4300 69 -76.1116 70 -76.6175 71 -76.0632 72 -76.3752 73 -76.0477 74 -76.5601 75 -76.2697 76 -76.7850 77 -76.2858 78 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----------------------------------------------------------------------------------- 1.24931 1.24609 9.03854 0.014154 0.074989 0.066676 3.64319 1.18663 7.19093 -0.078607 -0.051901 -0.080570 2.94605 0.85470 14.25798 0.028113 -0.005844 -0.012085 0.98016 3.85214 3.50165 -0.003081 -0.024685 -0.034032 0.91191 3.70066 10.83196 -0.069526 0.519418 -0.599168 3.42637 3.59238 5.35134 -0.006328 0.013170 -0.087935 3.36359 3.36734 12.56492 0.008411 -0.056952 -0.038715 1.25716 6.12920 8.94385 -0.107617 -0.240838 0.223722 3.70061 6.06168 7.17946 -0.039875 -0.001531 0.034797 3.23580 5.74485 14.49409 0.201737 -0.140775 0.067682 1.10768 8.70983 3.42919 -0.002687 -0.006443 -0.045033 0.86185 8.51466 10.85531 0.354312 -0.154273 -0.049936 3.50580 8.47334 5.34819 -0.024609 -0.026318 -0.091787 3.37220 8.16900 12.63285 0.016425 0.024855 -0.001248 6.08976 1.66641 9.05526 0.025861 -0.052583 -0.229530 8.47391 0.94253 7.21552 0.075940 -0.035306 -0.116074 7.93701 1.18083 14.44765 -0.072647 -0.000845 0.031231 5.81565 3.57445 3.47499 0.049393 -0.007746 -0.020141 5.84833 4.11701 10.79491 -0.308643 0.854416 -0.220811 8.25403 3.36542 5.37144 0.011038 0.061768 -0.095148 8.17227 3.43510 12.55213 0.049160 0.012777 0.018572 6.16166 6.59339 9.01815 -0.057229 -0.085431 0.100009 8.53625 5.87040 7.14229 0.060028 0.020336 0.014306 7.96865 6.38778 15.23456 0.036980 0.039182 -0.061867 5.88685 8.45173 3.45303 0.041022 0.001553 -0.007949 5.75108 8.99104 10.84739 0.330710 -0.638199 0.539948 8.35242 8.26439 5.29994 0.008597 0.013156 -0.117902 8.20175 8.33610 12.75441 0.040589 -0.007382 0.017235 9.40549 3.76143 15.25203 0.034512 0.029171 -0.004048 5.29206 2.09962 15.19322 0.002052 -0.018046 -0.089058 5.56280 4.99061 16.31872 -0.231433 -0.071827 -0.542146 0.69799 0.14651 2.41642 -0.012848 -0.016886 0.022134 0.79461 0.27824 10.26788 -0.118099 -0.001737 -0.055205 2.93808 2.34424 6.28344 0.006184 0.006466 0.037321 2.91811 1.81305 12.93054 -0.017379 0.019659 -0.019753 1.50512 2.61629 2.51596 0.002313 0.038509 0.012580 1.52236 2.69321 9.71735 -0.027757 -0.163310 -0.067653 4.07524 4.76882 6.27120 0.020898 -0.068273 -0.004890 3.49716 4.24938 13.93542 0.078223 -0.047134 0.047182 4.53334 3.00847 4.30796 0.031506 -0.021293 0.013369 4.37021 3.65170 11.25589 -0.532395 -0.671843 1.230152 2.17067 4.24195 4.54961 -0.037785 0.020446 0.021422 1.93608 3.96674 12.02567 0.037718 -0.012252 -0.006932 2.60550 0.68284 8.34240 0.024708 -0.005672 -0.013871 1.47818 0.67533 14.94052 -0.037808 0.000854 -0.017931 0.13701 1.40821 7.86991 -0.036566 0.026667 -0.023767 8.74125 2.23650 15.42703 -0.029050 0.005766 0.014106 0.49536 5.06854 2.56549 -0.006233 -0.017854 0.025261 0.69133 5.13438 10.09884 -0.288768 0.176826 -0.483962 3.00486 7.23003 6.27931 -0.013676 0.048571 -0.004604 3.69673 6.70168 13.23875 0.205499 -0.005470 0.178537 1.61609 7.42942 2.49391 0.004035 0.004908 0.024281 1.40408 7.58213 9.65039 -0.031211 0.138505 0.055906 4.11017 9.66701 6.28089 0.020097 -0.024056 0.026392 3.67270 9.20539 13.85034 0.002987 -0.010144 -0.014567 4.64460 7.88531 4.34328 0.011489 0.003494 0.035533 4.28641 8.47814 11.32577 0.102895 -0.059640 0.007558 2.27596 9.10900 4.49739 -0.012671 0.024259 0.036832 1.82264 8.40879 12.17204 0.061123 -0.066303 -0.011408 2.70045 5.62431 8.39224 0.063713 0.021483 -0.066568 0.28041 6.25708 7.65577 -0.011879 0.065664 -0.076037 8.96606 5.21943 15.92611 -0.102127 0.015562 -0.030808 5.43753 9.62382 2.44379 0.010573 -0.012214 0.015752 5.60880 0.78033 10.33861 0.070492 -0.055426 0.249007 7.96584 1.89758 6.00423 -0.026541 0.023080 0.042617 7.65143 1.95355 13.02804 0.026113 0.025611 -0.009644 6.33914 2.30596 2.53196 -0.011711 0.024839 0.009057 6.42018 3.16217 9.60558 0.086876 -0.050962 0.202140 8.56655 4.33340 6.63840 -0.011496 -0.086113 -0.029449 9.00344 4.16415 13.72289 0.016337 0.014664 0.022554 9.50238 3.20729 4.35038 0.049251 -0.032744 0.004926 9.22310 3.17975 11.40751 1.055475 -0.334065 -1.720457 6.98005 3.94776 4.55312 -0.041753 0.012042 0.017266 6.88012 4.24104 12.05042 0.036534 0.000361 0.000897 7.39455 0.94838 8.42524 -0.094208 0.025434 0.085890 6.50876 0.95261 15.24139 -0.061482 0.090171 -0.028332 4.95317 1.81032 7.91203 0.079279 0.017139 0.093861 3.82999 1.46932 15.50480 0.050112 -0.005894 -0.036695 5.40081 4.76328 2.47208 -0.007444 -0.003526 -0.005331 5.72889 5.64051 10.25825 -0.189253 0.061764 -0.332786 8.05086 6.77733 5.88571 -0.033435 0.039043 0.009313 8.18520 6.99416 13.70523 0.109487 0.013956 0.018480 6.37924 7.16884 2.51406 0.010956 0.018683 0.017009 6.31915 8.09314 9.62248 -0.009504 0.126368 -0.043484 8.66875 9.20291 6.59193 0.010950 -0.022617 0.023729 8.64257 9.52898 13.90719 0.041418 -0.013258 -0.025361 9.59971 8.13111 4.27945 0.060591 -0.028083 0.022870 9.12757 8.07245 11.38136 -0.737138 0.420312 1.654621 7.08244 8.86113 4.48485 -0.050583 0.037683 0.003405 6.75519 8.82702 12.16112 0.038493 -0.004464 0.005009 7.56425 6.05952 8.42406 -0.023515 -0.006233 0.000680 6.51731 5.64782 15.16733 0.238620 0.005610 0.001515 5.06937 6.63853 7.82524 0.012223 0.021554 -0.041313 4.11414 5.72023 15.92481 0.158088 -0.067702 0.268841 5.53200 3.35903 16.17527 0.067801 -0.111600 -0.095358 5.26127 2.57565 13.60829 0.017259 -0.096771 -0.002409 8.06974 7.57649 16.36179 -0.091207 -0.071900 -0.089165 1.18061 3.57326 15.78834 0.026763 -0.031317 -0.007960 1.71049 6.25951 14.75822 0.137630 0.072445 0.271853 6.14574 5.18487 17.84803 -0.652805 0.469157 -0.196473 3.67597 6.65689 18.66000 -1.115216 0.614853 -1.679153 1.00570 1.09031 2.51267 0.003022 -0.016467 -0.013962 1.94674 2.90037 1.69924 0.007441 -0.015688 -0.005674 0.93543 5.96285 2.56643 0.010145 0.011302 -0.012320 2.04724 7.67811 1.65985 0.000273 -0.016715 0.001478 5.77267 0.81621 2.53088 0.002669 -0.015544 -0.028539 6.71537 2.57148 1.67677 -0.000215 -0.012326 0.002212 5.77530 5.68547 2.53725 0.013123 0.018355 -0.012119 6.76885 7.42156 1.66092 0.003309 -0.019767 0.003179 5.99571 2.19286 13.07778 -0.007690 -0.010050 -0.037427 0.79696 0.12101 14.51307 -0.040046 -0.017269 -0.002375 7.47275 8.34019 16.26922 0.063397 -0.059077 0.015208 1.46094 2.63631 15.83579 0.016667 -0.001753 0.004475 1.22679 5.95338 15.54551 0.075880 -0.025462 0.104807 7.10560 5.18987 18.01250 -0.181110 0.106383 -0.145513 4.49472 6.17163 18.66013 1.286552 -0.655126 0.612950 3.55059 6.68108 17.65830 -0.251334 0.165687 1.356091 ----------------------------------------------------------------------------------- total drift: 0.099394 0.092649 0.040048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8620643598 eV energy without entropy= -846.8736602042 energy(sigma->0) = -846.86592964 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.502 2.119 4 0.627 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 0.471 1.999 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.956 0.482 2.058 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.117 13 0.619 0.975 0.508 2.102 14 0.622 0.982 0.513 2.117 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 0.987 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 0.464 2.024 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 0.439 1.939 29 0.624 0.958 0.476 2.058 30 0.627 0.974 0.491 2.092 31 0.618 0.949 0.474 2.042 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 4.227 35 1.236 2.978 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 1.235 3.004 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 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 2.971 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 1.234 2.988 0.006 4.228 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 4.235 56 1.235 2.991 0.006 4.231 57 1.232 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.992 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 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.005 0.005 4.242 76 1.241 2.951 0.007 4.199 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 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 1.241 2.982 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.234 2.956 0.005 4.195 95 1.233 2.994 0.005 4.232 96 1.245 2.983 0.010 4.238 97 1.244 2.951 0.011 4.206 98 1.245 2.958 0.011 4.215 99 1.244 2.961 0.010 4.215 100 1.235 2.965 0.010 4.210 101 1.255 2.923 0.016 4.193 102 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 0.157 115 0.149 0.006 0.000 0.155 116 0.164 0.007 0.000 0.171 117 0.147 0.005 0.000 0.152 -------------------------------------------------- tot 108.12 239.25 16.09 363.46 total amount of memory used by VASP MPI-rank0 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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): 1032.932 User time (sec): 843.806 System time (sec): 189.125 Elapsed time (sec): 1034.403 Maximum memory used (kb): 944936. Average memory used (kb): N/A Minor page faults: 305837 Major page faults: 0 Voluntary context switches: 23060