vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 22:13:00 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 1.59 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 1.63 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 0.329 0.590 0.618- 39 1.62 51 1.65 99 1.65 94 1.70 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 1.58 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 1.62 97 1.63 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 0.545- 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 1.66 47 1.67 30 0.543 0.216 0.648- 95 1.61 78 1.62 96 1.65 76 1.66 31 0.563 0.514 0.695- 94 1.62 92 1.63 95 1.67 100 1.73 32 0.072 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.029 0.438- 12 1.62 1 1.63 34 0.302 0.241 0.268- 2 1.63 6 1.63 35 0.299 0.186 0.552- 3 1.64 7 1.66 36 0.154 0.268 0.107- 103 0.97 4 1.67 37 0.156 0.276 0.415- 1 1.62 5 1.62 38 0.418 0.489 0.268- 9 1.62 6 1.63 39 0.359 0.436 0.595- 10 1.62 7 1.63 40 0.465 0.309 0.184- 6 1.63 18 1.63 41 0.448 0.375 0.480- 19 1.62 7 1.67 42 0.223 0.435 0.194- 6 1.63 4 1.63 43 0.199 0.407 0.513- 5 1.59 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 0.229 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 1.65 52 0.166 0.762 0.106- 105 0.97 11 1.67 53 0.144 0.778 0.412- 12 1.62 8 1.62 54 0.422 0.992 0.268- 2 1.63 13 1.63 55 0.377 0.945 0.591- 3 1.62 14 1.63 56 0.477 0.809 0.185- 13 1.63 25 1.63 57 0.440 0.870 0.483- 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- 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 0.919 0.535 0.680- 29 1.66 24 1.68 63 0.558 0.988 0.104- 106 1.00 25 1.61 64 0.576 0.080 0.441- 26 1.62 15 1.63 65 0.817 0.195 0.256- 16 1.62 20 1.62 66 0.785 0.201 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 1.58 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 1.66 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 1.64 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 0.581 0.648- 24 1.62 31 1.63 93 0.520 0.681 0.334- 22 1.62 9 1.62 94 0.420 0.590 0.680- 31 1.62 10 1.70 95 0.570 0.343 0.691- 30 1.61 31 1.67 96 0.540 0.264 0.581- 110 0.98 30 1.65 97 0.828 0.777 0.698- 112 0.97 24 1.63 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.170 0.643 0.629- 114 0.98 10 1.65 100 0.631 0.532 0.762- 115 1.01 31 1.73 101 0.373 0.685 0.792- 117 0.93 116 1.08 102 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 0.620- 45 0.98 112 0.767 0.855 0.694- 97 0.97 113 0.150 0.271 0.676- 98 0.98 114 0.127 0.610 0.664- 99 0.98 115 0.732 0.534 0.772- 100 1.01 116 0.467 0.632 0.802- 101 1.08 117 0.349 0.694 0.754- 101 0.93 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 0.302919120 0.088002150 0.608763030 0.100588280 0.395321690 0.149466450 0.093584120 0.379775790 0.462357350 0.351627540 0.368663690 0.228419640 0.344942100 0.345256280 0.536162030 0.129014380 0.629002680 0.381764090 0.379771060 0.622072670 0.306452210 0.328987910 0.590011890 0.617790680 0.113674940 0.893836370 0.146373460 0.088446230 0.873807900 0.463354090 0.359778970 0.869567420 0.228284980 0.345799560 0.839155870 0.539080810 0.624954360 0.171013630 0.386519890 0.869625200 0.096726550 0.307991330 0.814300330 0.121023070 0.616737570 0.596824860 0.366824000 0.148328510 0.600177920 0.422503420 0.460775710 0.847060570 0.345371980 0.229277340 0.838818050 0.352477550 0.535862780 0.632333060 0.676639460 0.384935890 0.876022650 0.602443330 0.304865390 0.817653450 0.655708830 0.650331410 0.604131450 0.867349610 0.147390900 0.590198110 0.922695630 0.463016180 0.857158160 0.848123600 0.226225730 0.841625310 0.855069720 0.544507600 0.965098080 0.385952930 0.651072730 0.543428690 0.215577190 0.648393110 0.563134870 0.513623920 0.694528890 0.071630900 0.015035030 0.103143590 0.081545470 0.028553750 0.438279890 0.301517090 0.240574990 0.268205930 0.298975810 0.186212710 0.552022190 0.154460790 0.268494270 0.107392780 0.156230530 0.276387880 0.414780930 0.418217110 0.489394400 0.267683350 0.358968400 0.436110510 0.594526760 0.465228860 0.308741110 0.183883260 0.448488080 0.374751720 0.480452550 0.222762120 0.435325040 0.194198260 0.198750090 0.407115690 0.513181410 0.267386660 0.070075480 0.356091680 0.152149860 0.068883870 0.637798690 0.014060210 0.144516440 0.335923740 0.897354410 0.229113660 0.658527480 0.050835280 0.520153610 0.109506800 0.070946690 0.526909560 0.431064390 0.308369970 0.741974180 0.268029470 0.378802000 0.687581510 0.564159820 0.165848960 0.762435580 0.106451320 0.144091950 0.778107870 0.411922460 0.421801500 0.992065710 0.268097030 0.377103360 0.944829370 0.591187820 0.476646580 0.809220990 0.185390860 0.439887790 0.870059420 0.483435260 0.233567780 0.934800750 0.191968920 0.186943110 0.862923350 0.519444840 0.277130490 0.577188220 0.358219160 0.028776840 0.642126010 0.326783080 0.918816190 0.535170990 0.679521720 0.558020050 0.987633710 0.104312280 0.575597370 0.080080930 0.441298820 0.817485420 0.194736880 0.256287820 0.785241620 0.200509210 0.556135600 0.650547020 0.236646640 0.108075400 0.658864220 0.324513710 0.410010080 0.879132240 0.444710860 0.283357100 0.924121470 0.426971230 0.585770060 0.975171350 0.329144490 0.185693880 0.946510770 0.326317920 0.486924250 0.716320310 0.405134160 0.194347980 0.706075350 0.435096150 0.514391250 0.758857240 0.097326340 0.359627710 0.667885070 0.098841570 0.650626910 0.508313220 0.185781620 0.337721450 0.393501620 0.151961540 0.661787700 0.554252460 0.488826760 0.105519570 0.587921280 0.578851370 0.437868720 0.826210130 0.695515520 0.251228870 0.839523980 0.717371860 0.585067820 0.654662910 0.735694320 0.107311550 0.648495940 0.830549300 0.410731260 0.889620620 0.944438600 0.281373530 0.886859340 0.977607470 0.593665090 0.985159100 0.834446620 0.182666500 0.936706760 0.828426050 0.485808030 0.726827210 0.909363450 0.191433660 0.693316110 0.905718500 0.519077010 0.776272950 0.621851440 0.359577360 0.669405040 0.580525590 0.648300320 0.520238550 0.681272050 0.334016810 0.420453920 0.589949180 0.679598800 0.569949630 0.342883820 0.690960740 0.539868920 0.264035340 0.580905680 0.827554760 0.777122030 0.698260880 0.120931260 0.366889020 0.674116820 0.170450870 0.642947840 0.628885070 0.631176340 0.531524800 0.762173430 0.373109550 0.685319470 0.792282980 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 0.615002360 0.224662020 0.558219790 0.082050320 0.012093820 0.619550720 0.766616240 0.855460470 0.694285090 0.149953900 0.270869260 0.676104450 0.126879650 0.610335100 0.663981660 0.732319540 0.533530950 0.771902920 0.466703590 0.631577130 0.802236900 0.348778790 0.694150850 0.754076830 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 0.30291912 0.08800215 0.60876303 0.10058828 0.39532169 0.14946645 0.09358412 0.37977579 0.46235735 0.35162754 0.36866369 0.22841964 0.34494210 0.34525628 0.53616203 0.12901438 0.62900268 0.38176409 0.37977106 0.62207267 0.30645221 0.32898791 0.59001189 0.61779068 0.11367494 0.89383637 0.14637346 0.08844623 0.87380790 0.46335409 0.35977897 0.86956742 0.22828498 0.34579956 0.83915587 0.53908081 0.62495436 0.17101363 0.38651989 0.86962520 0.09672655 0.30799133 0.81430033 0.12102307 0.61673757 0.59682486 0.36682400 0.14832851 0.60017792 0.42250342 0.46077571 0.84706057 0.34537198 0.22927734 0.83881805 0.35247755 0.53586278 0.63233306 0.67663946 0.38493589 0.87602265 0.60244333 0.30486539 0.81765345 0.65570883 0.65033141 0.60413145 0.86734961 0.14739090 0.59019811 0.92269563 0.46301618 0.85715816 0.84812360 0.22622573 0.84162531 0.85506972 0.54450760 0.96509808 0.38595293 0.65107273 0.54342869 0.21557719 0.64839311 0.56313487 0.51362392 0.69452889 0.07163090 0.01503503 0.10314359 0.08154547 0.02855375 0.43827989 0.30151709 0.24057499 0.26820593 0.29897581 0.18621271 0.55202219 0.15446079 0.26849427 0.10739278 0.15623053 0.27638788 0.41478093 0.41821711 0.48939440 0.26768335 0.35896840 0.43611051 0.59452676 0.46522886 0.30874111 0.18388326 0.44848808 0.37475172 0.48045255 0.22276212 0.43532504 0.19419826 0.19875009 0.40711569 0.51318141 0.26738666 0.07007548 0.35609168 0.15214986 0.06888387 0.63779869 0.01406021 0.14451644 0.33592374 0.89735441 0.22911366 0.65852748 0.05083528 0.52015361 0.10950680 0.07094669 0.52690956 0.43106439 0.30836997 0.74197418 0.26802947 0.37880200 0.68758151 0.56415982 0.16584896 0.76243558 0.10645132 0.14409195 0.77810787 0.41192246 0.42180150 0.99206571 0.26809703 0.37710336 0.94482937 0.59118782 0.47664658 0.80922099 0.18539086 0.43988779 0.87005942 0.48343526 0.23356778 0.93480075 0.19196892 0.18694311 0.86292335 0.51944484 0.27713049 0.57718822 0.35821916 0.02877684 0.64212601 0.32678308 0.91881619 0.53517099 0.67952172 0.55802005 0.98763371 0.10431228 0.57559737 0.08008093 0.44129882 0.81748542 0.19473688 0.25628782 0.78524162 0.20050921 0.55613560 0.65054702 0.23664664 0.10807540 0.65886422 0.32451371 0.41001008 0.87913224 0.44471086 0.28335710 0.92412147 0.42697123 0.58577006 0.97517135 0.32914449 0.18569388 0.94651077 0.32631792 0.48692425 0.71632031 0.40513416 0.19434798 0.70607535 0.43509615 0.51439125 0.75885724 0.09732634 0.35962771 0.66788507 0.09884157 0.65062691 0.50831322 0.18578162 0.33772145 0.39350162 0.15196154 0.66178770 0.55425246 0.48882676 0.10551957 0.58792128 0.57885137 0.43786872 0.82621013 0.69551552 0.25122887 0.83952398 0.71737186 0.58506782 0.65466291 0.73569432 0.10731155 0.64849594 0.83054930 0.41073126 0.88962062 0.94443860 0.28137353 0.88685934 0.97760747 0.59366509 0.98515910 0.83444662 0.18266650 0.93670676 0.82842605 0.48580803 0.72682721 0.90936345 0.19143366 0.69331611 0.90571850 0.51907701 0.77627295 0.62185144 0.35957736 0.66940504 0.58052559 0.64830032 0.52023855 0.68127205 0.33401681 0.42045392 0.58994918 0.67959880 0.56994963 0.34288382 0.69096074 0.53986892 0.26403534 0.58090568 0.82755476 0.77712203 0.69826088 0.12093126 0.36688902 0.67411682 0.17045087 0.64294784 0.62888507 0.63117634 0.53152480 0.76217343 0.37310955 0.68531947 0.79228298 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 0.61500236 0.22466202 0.55821979 0.08205032 0.01209382 0.61955072 0.76661624 0.85546047 0.69428509 0.14995390 0.27086926 0.67610445 0.12687965 0.61033510 0.66398166 0.73231954 0.53353095 0.77190292 0.46670359 0.63157713 0.80223690 0.34877879 0.69415085 0.75407683 position of ions in cartesian coordinates (Angst): 1.24931020 1.24608630 9.03853857 3.64318902 1.18663182 7.19093193 2.95174084 0.85752111 14.26190546 0.98016439 3.85214105 3.50165216 0.91191361 3.70065683 10.83196004 3.42637127 3.59237697 5.35134223 3.36122620 3.36428767 12.56103247 1.25715740 6.12920339 8.94384694 3.70061074 6.06167516 7.17946431 3.20576347 5.74926466 14.47340236 1.10768499 8.70982762 3.42919058 0.86184837 8.51466380 10.85531135 3.50580141 8.47334320 5.34818746 3.36958157 8.17700333 12.62941271 6.08975527 1.66641154 9.05526430 8.47390623 0.94253446 7.21552232 7.93480299 1.17928752 14.44873043 5.81565242 3.57445044 3.47499287 5.84832571 4.11700853 10.79490589 8.25402925 3.36541509 5.37143615 8.17371150 3.43465404 12.55402173 6.16165568 6.59339142 9.01815485 8.53624503 5.87040059 7.14228880 7.96747687 6.38943667 15.23575617 5.88685017 8.45173215 3.45302684 5.75107925 8.99104148 10.84739490 8.35242340 8.26438776 5.29994401 8.20106634 8.33207297 12.75654981 9.40422452 3.76084885 15.25312358 5.29534305 2.10065312 15.19034630 5.48736638 5.00491584 16.27120059 0.69799441 0.14650614 2.41641502 0.79460515 0.27823688 10.26788101 2.93807901 2.34423969 6.28344270 2.91331596 1.81451623 12.93259922 1.50511537 2.61629409 2.51596368 1.52236028 2.69321195 9.71735490 4.07524135 4.76881564 6.27119987 3.49790296 4.24960036 13.92838268 4.53333889 3.00847217 4.30795817 4.37021137 3.65170068 11.25588860 2.17066538 4.24194649 4.54961469 1.93668448 3.96706556 12.02264986 2.60550118 0.68283790 8.34240193 1.48259692 0.67122647 14.94214361 0.13700719 1.40821444 7.86991389 8.74410852 2.23255682 15.42777107 0.49535524 5.06854322 2.56549027 0.69132725 5.13437536 10.09883859 3.00485567 7.23003384 6.27930865 3.69116790 6.70001426 13.21695573 1.61608534 7.42941627 2.49390746 1.40407807 7.58213208 9.65038758 4.11016879 9.66700574 6.28089143 3.67461581 9.20671973 13.85015907 4.64459680 7.88530828 4.34327774 4.28640739 8.47813741 11.32576657 2.27595919 9.10899764 4.49738643 1.82163349 8.40860126 12.16938749 2.70044818 5.62430672 8.39224385 0.28041074 6.25708132 7.65576943 8.95323898 5.21487738 15.91961741 5.43752593 9.62381891 2.44379472 5.60880496 0.78033421 10.33860754 7.96583953 1.89757847 6.00422903 7.65164562 1.95382591 13.02896687 6.33913834 2.30596059 2.53195589 6.42018380 3.16216543 9.60558495 8.56654587 4.33340493 6.63839946 9.00493532 4.16054430 13.72323352 9.50238169 3.20728924 4.35037680 9.22310383 3.17974623 11.40750551 6.98005432 3.94775690 4.55312228 6.88022415 4.23971612 12.05099360 7.39454778 0.94837900 8.42524291 6.50808585 0.96314389 15.24267905 4.95316668 1.81031556 7.91203006 3.83440571 1.48076187 15.50415046 5.40081333 4.76328437 2.47207872 5.72889309 5.64051298 10.25824825 8.05085589 6.77732579 5.88570957 8.18059031 6.99030096 13.70678167 6.37924489 7.16884088 2.51406065 6.31915196 8.09313815 9.62248053 8.66874800 9.20291194 6.59192902 8.64184120 9.52612002 13.90819576 9.59970552 8.13111489 4.27945231 9.12757042 8.07244853 11.38135507 7.08243692 8.86112845 4.48484653 6.75589404 8.82561089 12.16077009 7.56425203 6.05951942 8.42406333 6.52289692 5.65682712 15.18817244 5.06937091 6.63853286 7.82523894 4.09703754 5.74865359 15.92142321 5.55377158 3.34116966 16.18760711 5.26065551 2.57284484 13.60927238 8.06395840 7.57252574 16.35863245 1.17839290 3.57508402 15.79299314 1.66092782 6.26508950 14.73331818 6.15038423 5.17934774 17.85595522 3.63569885 6.67797222 18.56135212 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 5.99277980 2.18917861 13.07779461 0.79952457 0.11784605 14.51463601 7.47015396 8.33588057 16.26548892 1.46119879 2.63943675 15.83955870 1.23635591 5.94730052 15.55554986 7.13595594 5.19889631 18.08389460 4.54770913 6.15428966 18.79454938 3.39861214 6.76402801 17.66627067 -------------------------------------------------------------------------------------------------------- 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 1349 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) : 0.4227030E+04 (-0.2385845E+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 = 45865.39674772 -Hartree energ DENC = -75978.92679567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.40300883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.02474804 eigenvalues EBANDS = -1931.87835616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.02977308 eV energy without entropy = 4227.05452112 energy(sigma->0) = 4227.03802243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4656694E+04 (-0.4556433E+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 = 45865.39674772 -Hartree energ DENC = -75978.92679567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.40300883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01466659 eigenvalues EBANDS = -6588.61136237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.66381850 eV energy without entropy = -429.67848509 energy(sigma->0) = -429.66870736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128892E+03 (-0.5106719E+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 = 45865.39674772 -Hartree energ DENC = -75978.92679567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.40300883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01525331 eigenvalues EBANDS = -7101.50117627 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.55304568 eV energy without entropy = -942.56829899 energy(sigma->0) = -942.55813012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1226115E+02 (-0.1221536E+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 = 45865.39674772 -Hartree energ DENC = -75978.92679567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.40300883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01534547 eigenvalues EBANDS = -7113.76241490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.81419215 eV energy without entropy = -954.82953762 energy(sigma->0) = -954.81930730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4044226E+00 (-0.4038871E+00) number of electron 559.9999648 magnetization augmentation part 51.8831344 magnetization Broyden mixing: rms(total) = 0.81173E+01 rms(broyden)= 0.81117E+01 rms(prec ) = 0.84296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -75978.92679567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.40300883 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01526592 eigenvalues EBANDS = -7114.16675798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.21861478 eV energy without entropy = -955.23388070 energy(sigma->0) = -955.22370342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1081495E+03 (-0.4716936E+02) number of electron 559.9999706 magnetization augmentation part 42.2251687 magnetization Broyden mixing: rms(total) = 0.37587E+01 rms(broyden)= 0.37564E+01 rms(prec ) = 0.37914E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 1.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77283.73863678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.34788391 PAW double counting = 45858.58831868 -45461.94613898 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5761.44607702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06913566 eV energy without entropy = -847.08073149 energy(sigma->0) = -847.07300094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4476030E+00 (-0.1449209E+01) number of electron 559.9999708 magnetization augmentation part 41.5537565 magnetization Broyden mixing: rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.2774 1.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77489.22302748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.36717034 PAW double counting = 65409.73522564 -65012.74048955 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5566.88592621 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62153271 eV energy without entropy = -846.63312855 energy(sigma->0) = -846.62539799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3258752E+00 (-0.9840284E-01) number of electron 559.9999708 magnetization augmentation part 41.7648770 magnetization Broyden mixing: rms(total) = 0.59468E+00 rms(broyden)= 0.59466E+00 rms(prec ) = 0.61184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5538 1.0847 1.0847 2.4918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77584.94470724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.30706727 PAW double counting = 75401.10959714 -75004.17977951 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5474.71334974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29565753 eV energy without entropy = -846.30725338 energy(sigma->0) = -846.29952282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3829767E-01 (-0.4123557E-01) number of electron 559.9999708 magnetization augmentation part 41.6896259 magnetization Broyden mixing: rms(total) = 0.85625E-01 rms(broyden)= 0.85580E-01 rms(prec ) = 0.95896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 2.5248 1.3531 1.0306 1.0306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77707.56813686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.17262487 PAW double counting = 83190.21369342 -82793.85307293 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5357.34798292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25735986 eV energy without entropy = -846.26895571 energy(sigma->0) = -846.26122514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.7163617E-02 (-0.6589955E-02) number of electron 559.9999708 magnetization augmentation part 41.6497360 magnetization Broyden mixing: rms(total) = 0.60142E-01 rms(broyden)= 0.60115E-01 rms(prec ) = 0.68105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 2.5587 1.6010 1.0112 1.0112 0.7131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77730.10246076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.73280344 PAW double counting = 82832.95919473 -82436.56598273 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5335.41359271 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26452348 eV energy without entropy = -846.27611933 energy(sigma->0) = -846.26838876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2758719E-03 (-0.6386778E-03) number of electron 559.9999708 magnetization augmentation part 41.6619430 magnetization Broyden mixing: rms(total) = 0.33139E-01 rms(broyden)= 0.33136E-01 rms(prec ) = 0.41780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 2.5132 2.2749 1.0272 1.0272 1.0103 1.0103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77741.17223995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84683516 PAW double counting = 82606.56134912 -82210.08590720 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5324.54035104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26479935 eV energy without entropy = -846.27639520 energy(sigma->0) = -846.26866463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1578419E-02 (-0.6405377E-03) number of electron 559.9999708 magnetization augmentation part 41.6618688 magnetization Broyden mixing: rms(total) = 0.11288E-01 rms(broyden)= 0.11277E-01 rms(prec ) = 0.20326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 2.9578 2.5183 1.1484 1.1484 0.9252 0.9230 0.9230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77758.29432804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99753405 PAW double counting = 82262.80379144 -81866.25909093 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5307.63979886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26637777 eV energy without entropy = -846.27797362 energy(sigma->0) = -846.27024305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.3272556E-02 (-0.4194422E-03) number of electron 559.9999708 magnetization augmentation part 41.6667395 magnetization Broyden mixing: rms(total) = 0.13008E-01 rms(broyden)= 0.13002E-01 rms(prec ) = 0.17115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 3.0917 2.5409 1.1179 1.1179 1.1588 1.1588 0.8895 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77770.78415909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06936248 PAW double counting = 82167.15693696 -81770.56668470 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5295.27062052 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26965033 eV energy without entropy = -846.28124617 energy(sigma->0) = -846.27351561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3738901E-02 (-0.2437210E-03) number of electron 559.9999708 magnetization augmentation part 41.6654667 magnetization Broyden mixing: rms(total) = 0.89033E-02 rms(broyden)= 0.88956E-02 rms(prec ) = 0.11823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 3.4431 2.4588 2.1359 1.1491 1.1491 1.0430 0.9248 1.0064 1.0064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77778.02171414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09659969 PAW double counting = 82217.33439176 -81820.74732915 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5288.06085194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27338923 eV energy without entropy = -846.28498507 energy(sigma->0) = -846.27725451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4585474E-02 (-0.1133120E-03) number of electron 559.9999708 magnetization augmentation part 41.6639415 magnetization Broyden mixing: rms(total) = 0.35353E-02 rms(broyden)= 0.35293E-02 rms(prec ) = 0.53100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7203 4.8520 2.7780 2.4816 1.0732 1.0732 1.0945 1.0945 0.8896 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77786.63532447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13111922 PAW double counting = 82305.91717223 -81909.33561324 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5279.48084299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27797470 eV energy without entropy = -846.28957055 energy(sigma->0) = -846.28183998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2167387E-02 (-0.4102355E-04) number of electron 559.9999708 magnetization augmentation part 41.6627053 magnetization Broyden mixing: rms(total) = 0.36131E-02 rms(broyden)= 0.36118E-02 rms(prec ) = 0.42376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 5.3465 2.8193 2.4652 1.0452 1.0452 1.2889 1.0103 1.0103 1.0868 0.9620 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77790.87359484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13680061 PAW double counting = 82322.60176218 -81926.02512766 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5275.24549694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28014209 eV energy without entropy = -846.29173794 energy(sigma->0) = -846.28400737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9516557E-03 (-0.2061961E-04) number of electron 559.9999708 magnetization augmentation part 41.6627807 magnetization Broyden mixing: rms(total) = 0.25418E-02 rms(broyden)= 0.25401E-02 rms(prec ) = 0.29865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7113 5.6129 2.8095 2.4510 1.3558 1.2360 1.2360 1.0354 1.0354 0.8914 0.8914 0.9902 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77791.87259115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13256100 PAW double counting = 82306.88706639 -81910.31113427 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5274.24251027 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28109374 eV energy without entropy = -846.29268959 energy(sigma->0) = -846.28495903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.6416317E-03 (-0.3045676E-05) number of electron 559.9999708 magnetization augmentation part 41.6630987 magnetization Broyden mixing: rms(total) = 0.12193E-02 rms(broyden)= 0.12190E-02 rms(prec ) = 0.15965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8646 6.9183 3.1776 2.5477 2.4319 0.9717 0.9717 1.1575 1.1575 0.8721 1.0419 1.0419 0.9753 0.9753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77792.51403593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12927027 PAW double counting = 82296.99421966 -81900.41850014 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5273.59820378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28173538 eV energy without entropy = -846.29333122 energy(sigma->0) = -846.28560066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5136802E-03 (-0.3850610E-05) number of electron 559.9999708 magnetization augmentation part 41.6633755 magnetization Broyden mixing: rms(total) = 0.62437E-03 rms(broyden)= 0.62350E-03 rms(prec ) = 0.78342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8616 7.1346 3.4053 2.5995 2.4649 0.9800 0.9800 1.2316 1.2316 1.0284 1.0284 1.0965 1.0965 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77793.20939239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12674152 PAW double counting = 82291.81823615 -81895.24325412 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5272.90009477 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28224906 eV energy without entropy = -846.29384490 energy(sigma->0) = -846.28611434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2526 total energy-change (2. order) :-0.1041636E-03 (-0.2778527E-05) number of electron 559.9999708 magnetization augmentation part 41.6631703 magnetization Broyden mixing: rms(total) = 0.61890E-03 rms(broyden)= 0.61792E-03 rms(prec ) = 0.69335E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 7.3867 3.5567 2.8047 2.4699 0.9736 0.9736 1.2180 1.2180 1.2333 0.9509 0.9509 1.0803 0.9834 0.8087 0.7785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77793.34329114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12887168 PAW double counting = 82293.08040164 -81896.50507717 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5272.76877278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28235322 eV energy without entropy = -846.29394907 energy(sigma->0) = -846.28621850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3458682E-04 (-0.3659113E-06) number of electron 559.9999708 magnetization augmentation part 41.6633041 magnetization Broyden mixing: rms(total) = 0.56144E-03 rms(broyden)= 0.56141E-03 rms(prec ) = 0.60603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8073 7.3410 3.6746 2.7818 2.4437 1.6274 1.2024 1.2024 1.0339 1.0339 0.8764 0.9300 0.9300 0.9844 0.9844 0.9354 0.9354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77793.38193548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12857803 PAW double counting = 82292.14064855 -81895.56431526 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5272.73087819 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28238781 eV energy without entropy = -846.29398365 energy(sigma->0) = -846.28625309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1701142E-04 (-0.1710707E-06) number of electron 559.9999708 magnetization augmentation part 41.6633293 magnetization Broyden mixing: rms(total) = 0.28260E-03 rms(broyden)= 0.28251E-03 rms(prec ) = 0.31796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9012 7.6742 4.6241 2.9323 2.5073 2.2583 0.9851 0.9851 1.0364 1.0364 1.2165 1.2165 1.1095 1.0164 1.0164 0.9785 0.8639 0.8639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77793.40627907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.12904338 PAW double counting = 82293.95474471 -81897.37804883 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5272.70737956 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28240482 eV energy without entropy = -846.29400067 energy(sigma->0) = -846.28627010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1209243E-04 (-0.1702902E-06) number of electron 559.9999708 magnetization augmentation part 41.6632797 magnetization Broyden mixing: rms(total) = 0.87666E-04 rms(broyden)= 0.87435E-04 rms(prec ) = 0.11092E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8999 7.9455 4.7561 2.8745 2.4904 2.4253 1.4907 1.0746 1.0746 0.9841 0.9841 1.1847 1.1847 1.0351 1.0351 0.9131 0.9131 0.8741 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77793.47529886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13008369 PAW double counting = 82294.51476472 -81897.93780484 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5272.63967618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28241691 eV energy without entropy = -846.29401276 energy(sigma->0) = -846.28628219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1800378E-05 (-0.5575332E-07) number of electron 559.9999708 magnetization augmentation part 41.6632797 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45865.39674772 -Hartree energ DENC = -77793.50307872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13019999 PAW double counting = 82294.74147188 -81898.16460766 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5272.61191875 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28241871 eV energy without entropy = -846.29401456 energy(sigma->0) = -846.28628399 -------------------------------------------------------------------------------------------------------- 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 -90.3139 2 -90.3070 3 -90.2699 4 -89.9562 5 -90.0748 6 -90.2258 7 -90.4603 8 -90.1930 9 -90.2493 10 -90.5273 11 -89.9279 12 -90.4429 13 -90.2131 14 -90.3899 15 -90.4644 16 -90.2869 17 -91.1650 18 -89.9712 19 -90.4039 20 -90.1968 21 -90.4593 22 -90.2516 23 -90.1793 24 -90.5721 25 -89.9495 26 -90.5927 27 -90.1905 28 -91.1986 29 -90.7617 30 -90.5697 31 -90.7134 32 -75.4415 33 -76.3151 34 -76.1575 35 -76.0480 36 -76.4562 37 -76.1325 38 -76.1498 39 -76.0374 40 -76.0649 41 -76.2599 42 -76.0734 43 -75.7601 44 -76.2041 45 -76.3225 46 -76.2021 47 -76.7038 48 -75.4712 49 -75.9843 50 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0.025487 1.10768 8.70983 3.42919 -0.003712 -0.005144 -0.044534 0.86185 8.51466 10.85531 0.265153 -0.148713 -0.111886 3.50580 8.47334 5.34819 -0.025139 -0.026464 -0.091118 3.36958 8.17700 12.62941 0.048468 -0.021137 -0.032034 6.08976 1.66641 9.05526 0.032404 -0.048878 -0.229061 8.47391 0.94253 7.21552 0.075043 -0.035429 -0.113864 7.93480 1.17929 14.44873 0.039108 0.046988 0.037876 5.81565 3.57445 3.47499 0.050354 -0.009783 -0.018823 5.84833 4.11701 10.79491 -0.257960 0.854135 -0.197177 8.25403 3.36542 5.37144 0.011277 0.061558 -0.093803 8.17371 3.43465 12.55402 0.001302 -0.004430 -0.007311 6.16166 6.59339 9.01815 -0.053990 -0.084562 0.101620 8.53625 5.87040 7.14229 0.059358 0.020388 0.016657 7.96748 6.38944 15.23576 -0.011678 -0.117891 0.074929 5.88685 8.45173 3.45303 0.041252 0.002916 -0.006050 5.75108 8.99104 10.84739 0.373151 -0.641302 0.550901 8.35242 8.26439 5.29994 0.008857 0.012935 -0.116319 8.20107 8.33207 12.75655 0.045898 0.005813 0.014082 9.40422 3.76085 15.25312 -0.122392 0.032317 0.053556 5.29534 2.10065 15.19035 0.081948 0.067414 0.080524 5.48737 5.00492 16.27120 2.521375 -0.818351 1.686535 0.69799 0.14651 2.41642 -0.012618 -0.017522 0.022658 0.79461 0.27824 10.26788 -0.111611 0.003045 -0.060331 2.93808 2.34424 6.28344 0.006099 0.006251 0.037562 2.91332 1.81452 12.93260 0.001382 -0.017858 -0.019859 1.50512 2.61629 2.51596 0.002553 0.038810 0.012924 1.52236 2.69321 9.71735 -0.021345 -0.163510 -0.065529 4.07524 4.76882 6.27120 0.020622 -0.068633 -0.005143 3.49790 4.24960 13.92838 0.033957 0.217229 0.293250 4.53334 3.00847 4.30796 0.031430 -0.021129 0.013115 4.37021 3.65170 11.25589 -0.547183 -0.684345 1.225216 2.17067 4.24195 4.54961 -0.037694 0.020474 0.021342 1.93668 3.96707 12.02265 0.065765 0.012287 0.052681 2.60550 0.68284 8.34240 0.025805 -0.005483 -0.013125 1.48260 0.67123 14.94214 -0.014218 -0.007120 -0.024041 0.13701 1.40821 7.86991 -0.035364 0.027154 -0.023866 8.74411 2.23256 15.42777 -0.002021 0.005891 -0.029414 0.49536 5.06854 2.56549 -0.006084 -0.017367 0.024948 0.69133 5.13438 10.09884 -0.285168 0.178164 -0.485025 3.00486 7.23003 6.27931 -0.013727 0.048669 -0.004844 3.69117 6.70001 13.21696 0.061708 -0.119973 0.420726 1.61609 7.42942 2.49391 0.004671 0.004049 0.023667 1.40408 7.58213 9.65039 -0.027118 0.136975 0.053228 4.11017 9.66701 6.28089 0.019800 -0.024136 0.026439 3.67462 9.20672 13.85016 0.016001 -0.021841 -0.001315 4.64460 7.88531 4.34328 0.011638 0.003183 0.034899 4.28641 8.47814 11.32577 0.132129 -0.008792 -0.050398 2.27596 9.10900 4.49739 -0.012476 0.023985 0.036802 1.82163 8.40860 12.16939 0.067237 -0.027628 0.050906 2.70045 5.62431 8.39224 0.064557 0.020787 -0.066664 0.28041 6.25708 7.65577 -0.011570 0.065278 -0.076378 8.95324 5.21488 15.91962 0.098928 -0.028793 0.031927 5.43753 9.62382 2.44379 0.010152 -0.013110 0.015499 5.60880 0.78033 10.33861 0.064863 -0.055596 0.251514 7.96584 1.89758 6.00423 -0.026659 0.023346 0.042013 7.65165 1.95383 13.02897 0.011109 -0.009191 -0.013418 6.33914 2.30596 2.53196 -0.012337 0.025343 0.009409 6.42018 3.16217 9.60558 0.080135 -0.053082 0.198217 8.56655 4.33340 6.63840 -0.011576 -0.086525 -0.030263 9.00494 4.16054 13.72323 0.056213 0.020274 -0.020229 9.50238 3.20729 4.35038 0.049421 -0.032633 0.004655 9.22310 3.17975 11.40751 1.075699 -0.330755 -1.737322 6.98005 3.94776 4.55312 -0.042612 0.012300 0.016568 6.88022 4.23972 12.05099 0.027577 -0.001680 -0.014203 7.39455 0.94838 8.42524 -0.095235 0.025242 0.084921 6.50809 0.96314 15.24268 0.037444 -0.148482 -0.056516 4.95317 1.81032 7.91203 0.077333 0.016435 0.093615 3.83441 1.48076 15.50415 -0.178507 -0.161897 -0.062156 5.40081 4.76328 2.47208 -0.008221 -0.002355 -0.007163 5.72889 5.64051 10.25825 -0.193780 0.058033 -0.330825 8.05086 6.77733 5.88571 -0.033574 0.039385 0.008536 8.18059 6.99030 13.70678 0.139627 0.081789 -0.116613 6.37924 7.16884 2.51406 0.010454 0.017775 0.015696 6.31915 8.09314 9.62248 -0.017243 0.125142 -0.046264 8.66875 9.20291 6.59193 0.010892 -0.022919 0.022933 8.64184 9.52612 13.90820 0.013681 0.010114 -0.020831 9.59971 8.13111 4.27945 0.060850 -0.028298 0.022440 9.12757 8.07245 11.38136 -0.736272 0.408275 1.670245 7.08244 8.86113 4.48485 -0.051367 0.037421 0.002573 6.75589 8.82561 12.16077 0.007227 -0.000902 -0.010943 7.56425 6.05952 8.42406 -0.024018 -0.006288 -0.000496 6.52290 5.65683 15.18817 -0.363366 -0.137150 -0.278222 5.06937 6.63853 7.82524 0.010660 0.021101 -0.042151 4.09704 5.74865 15.92142 -1.106539 0.152692 -0.625898 5.55377 3.34117 16.18761 -0.244106 0.738280 -0.226651 5.26066 2.57284 13.60927 -0.046521 -0.032315 -0.150178 8.06396 7.57253 16.35863 0.049583 0.068586 0.025960 1.17839 3.57508 15.79299 0.082141 0.008078 -0.016556 1.66093 6.26509 14.73332 0.699530 -0.206292 0.417630 6.15038 5.17935 17.85596 -0.102082 0.434507 -0.698892 3.63570 6.67797 18.56135 2.602706 -1.255901 4.361317 1.00570 1.09031 2.51267 0.002798 -0.016568 -0.014133 1.94674 2.90037 1.69924 0.006941 -0.016193 -0.005722 0.93543 5.96285 2.56643 0.009736 0.011002 -0.012012 2.04724 7.67811 1.65985 -0.000545 -0.016195 0.002140 5.77267 0.81621 2.53088 0.002793 -0.015187 -0.028673 6.71537 2.57148 1.67677 0.000082 -0.012844 0.001715 5.77530 5.68547 2.53725 0.013250 0.018099 -0.011383 6.76885 7.42156 1.66092 0.004042 -0.019396 0.004013 5.99278 2.18918 13.07779 0.036749 -0.005560 -0.064640 0.79952 0.11785 14.51464 -0.011330 0.009165 0.008696 7.47015 8.33588 16.26549 0.010785 0.007825 0.025352 1.46120 2.63944 15.83956 0.019567 -0.025215 0.013072 1.23636 5.94730 15.55555 0.009266 0.059217 -0.057577 7.13596 5.19890 18.08389 -1.781318 0.024664 -0.910497 4.54771 6.15429 18.79455 -2.905766 1.680041 -1.763274 3.39861 6.76403 17.66627 0.317820 -0.324236 -2.320493 ----------------------------------------------------------------------------------- total drift: 0.110853 0.101478 0.031389 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2824187111 eV energy without entropy= -846.2940145583 energy(sigma->0) = -846.28628399 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.473 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.938 0.462 2.017 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.516 2.124 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 1.032 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 2.044 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.438 1.938 29 0.623 0.959 0.477 2.059 30 0.631 0.985 0.501 2.117 31 0.612 0.926 0.455 1.993 32 1.239 2.972 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.978 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.983 0.006 4.224 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 3.000 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.952 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 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 1.240 2.957 0.007 4.204 77 1.231 3.005 0.005 4.241 78 1.244 2.971 0.008 4.223 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.974 0.005 4.208 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.237 2.994 0.006 4.237 93 1.231 3.007 0.005 4.242 94 1.237 2.963 0.006 4.206 95 1.236 2.978 0.005 4.219 96 1.244 2.986 0.010 4.241 97 1.244 2.956 0.011 4.211 98 1.245 2.960 0.011 4.215 99 1.247 2.944 0.011 4.202 100 1.232 2.923 0.007 4.162 101 1.239 2.933 0.012 4.184 102 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 0.150 0.006 0.000 0.156 115 0.139 0.005 0.000 0.144 116 0.126 0.004 0.000 0.130 117 0.168 0.007 0.001 0.176 -------------------------------------------------- tot 108.08 239.21 16.07 363.36 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): 1049.107 User time (sec): 850.245 System time (sec): 198.862 Elapsed time (sec): 1050.175 Maximum memory used (kb): 943232. Average memory used (kb): N/A Minor page faults: 307191 Major page faults: 0 Voluntary context switches: 22995