vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 13:34:25 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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.332 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.843 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 1.66 47 1.67 30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67 31 0.566 0.514 0.693- 94 1.63 92 1.63 100 1.64 95 1.64 32 0.073 0.015 0.103- 102 1.00 11 1.61 33 0.082 0.028 0.438- 12 1.62 1 1.63 34 0.302 0.240 0.268- 2 1.63 6 1.63 35 0.297 0.186 0.552- 3 1.64 7 1.66 36 0.155 0.268 0.107- 103 0.97 4 1.67 37 0.157 0.276 0.415- 1 1.62 5 1.62 38 0.419 0.489 0.268- 9 1.62 6 1.63 39 0.361 0.435 0.595- 10 1.62 7 1.64 40 0.466 0.308 0.184- 6 1.63 18 1.63 41 0.449 0.374 0.480- 19 1.62 7 1.67 42 0.224 0.435 0.194- 6 1.63 4 1.63 43 0.200 0.407 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.152 0.068 0.638- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.229 0.659- 17 1.65 29 1.67 48 0.052 0.520 0.109- 104 1.00 4 1.61 49 0.072 0.526 0.431- 5 1.63 8 1.63 50 0.309 0.741 0.268- 9 1.63 13 1.63 51 0.384 0.689 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 26 1.62 14 1.62 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.189 0.860 0.519- 14 1.63 12 1.64 60 0.278 0.577 0.358- 8 1.63 9 1.63 61 0.030 0.642 0.327- 23 1.62 8 1.62 62 0.917 0.534 0.680- 29 1.66 24 1.68 63 0.559 0.987 0.104- 106 1.00 25 1.61 64 0.577 0.080 0.441- 26 1.62 15 1.63 65 0.818 0.194 0.256- 16 1.62 20 1.62 66 0.786 0.201 0.556- 21 1.64 17 1.64 67 0.651 0.236 0.108- 107 0.97 18 1.67 68 0.660 0.324 0.410- 15 1.63 19 1.63 69 0.880 0.444 0.283- 23 1.62 20 1.62 70 0.926 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.098 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.152 0.661- 30 1.62 3 1.65 79 0.555 0.488 0.105- 108 1.00 18 1.61 80 0.589 0.578 0.438- 19 1.62 22 1.62 81 0.827 0.695 0.251- 23 1.62 27 1.63 82 0.845 0.717 0.585- 28 1.64 24 1.66 83 0.656 0.735 0.107- 109 0.97 25 1.66 84 0.649 0.830 0.411- 26 1.62 22 1.62 85 0.891 0.944 0.281- 16 1.62 27 1.63 86 0.888 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.68 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.695 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.669 0.580 0.645- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.418 0.587 0.679- 31 1.63 10 1.66 95 0.572 0.346 0.688- 30 1.62 31 1.64 96 0.539 0.260 0.579- 110 0.98 30 1.66 97 0.827 0.775 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.644 0.632- 114 0.97 10 1.63 100 0.609 0.553 0.759- 115 0.97 31 1.64 101 0.364 0.693 0.799- 116 0.97 117 0.98 102 0.104 0.111 0.107- 32 1.00 103 0.201 0.297 0.072- 36 0.97 104 0.097 0.611 0.109- 48 1.00 105 0.211 0.787 0.071- 52 0.97 106 0.593 0.083 0.108- 63 1.00 107 0.690 0.263 0.072- 67 0.97 108 0.594 0.583 0.108- 79 1.00 109 0.696 0.761 0.071- 83 0.97 110 0.616 0.223 0.557- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.855 0.694- 97 0.97 113 0.151 0.271 0.677- 98 0.98 114 0.132 0.609 0.667- 99 0.97 115 0.705 0.540 0.770- 100 0.97 116 0.451 0.645 0.801- 101 0.97 117 0.345 0.695 0.758- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.129125880 0.127357420 0.385736240 0.374795030 0.121255970 0.306871980 0.302010270 0.087477680 0.608340630 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346286930 0.344095000 0.536049680 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331794750 0.588566800 0.618510180 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347933520 0.837607300 0.539383660 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814809420 0.121286720 0.616683030 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840265150 0.352905640 0.535858120 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818062990 0.654653580 0.649566020 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843287640 0.855386280 0.544403700 0.965453910 0.385766150 0.651264200 0.543473350 0.215619450 0.647340260 0.565774890 0.514337180 0.693040570 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297482910 0.185551950 0.551616920 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.361096720 0.434964670 0.594675470 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200275330 0.407223170 0.513043330 0.268303470 0.069554680 0.356021960 0.151573310 0.068345810 0.637581330 0.014977020 0.143995640 0.335854020 0.896960770 0.229375440 0.658703260 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.383876110 0.688611310 0.566496000 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377835340 0.945241040 0.590963090 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188811510 0.859806250 0.519268370 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917348830 0.533891270 0.679908050 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786217110 0.201106740 0.556176860 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926447360 0.427048320 0.585693160 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707446590 0.435079610 0.514224900 0.759774050 0.096805540 0.359557990 0.667718760 0.098180870 0.650076180 0.509230030 0.185260820 0.337651730 0.393294550 0.152180430 0.661193870 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.844743120 0.717477170 0.584747860 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887744600 0.978189840 0.593557260 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694603050 0.905301490 0.518997600 0.777189760 0.621330640 0.359507640 0.668893840 0.579521250 0.645191860 0.521155360 0.680751250 0.333947090 0.418180720 0.586836910 0.679470330 0.572090410 0.346096540 0.688496980 0.538753660 0.259997380 0.579155900 0.826892600 0.775435790 0.697928370 0.121504830 0.366806800 0.674207740 0.177260710 0.643646160 0.632475790 0.609096680 0.552908840 0.758881790 0.364086270 0.693468170 0.799349020 0.104125980 0.111370880 0.107182350 0.200699020 0.297126360 0.072461760 0.096914180 0.611410040 0.109477310 0.211012970 0.787436510 0.070780410 0.593330710 0.083241660 0.107959660 0.690074170 0.263374670 0.071502630 0.593601020 0.582943960 0.108231670 0.695562880 0.761108730 0.070825940 0.615982820 0.223311890 0.556800310 0.081147110 0.011308540 0.619695310 0.766913770 0.854582710 0.694401540 0.150954890 0.270943980 0.676602200 0.132093420 0.608979080 0.666643380 0.704681290 0.539630510 0.769549320 0.451290210 0.645364390 0.800947190 0.344939500 0.694791430 0.758284770 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) 0.12912588 0.12735742 0.38573624 0.37479503 0.12125597 0.30687198 0.30201027 0.08747768 0.60834063 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34628693 0.34409500 0.53604968 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33179475 0.58856680 0.61851018 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34793352 0.83760730 0.53938366 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81480942 0.12128672 0.61668303 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84026515 0.35290564 0.53585812 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81806299 0.65465358 0.64956602 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84328764 0.85538628 0.54440370 0.96545391 0.38576615 0.65126420 0.54347335 0.21561945 0.64734026 0.56577489 0.51433718 0.69304057 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29748291 0.18555195 0.55161692 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36109672 0.43496467 0.59467547 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20027533 0.40722317 0.51304333 0.26830347 0.06955468 0.35602196 0.15157331 0.06834581 0.63758133 0.01497702 0.14399564 0.33585402 0.89696077 0.22937544 0.65870326 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38387611 0.68861131 0.56649600 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37783534 0.94524104 0.59096309 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18881151 0.85980625 0.51926837 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91734883 0.53389127 0.67990805 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78621711 0.20110674 0.55617686 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92644736 0.42704832 0.58569316 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70744659 0.43507961 0.51422490 0.75977405 0.09680554 0.35955799 0.66771876 0.09818087 0.65007618 0.50923003 0.18526082 0.33765173 0.39329455 0.15218043 0.66119387 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84474312 0.71747717 0.58474786 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88774460 0.97818984 0.59355726 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69460305 0.90530149 0.51899760 0.77718976 0.62133064 0.35950764 0.66889384 0.57952125 0.64519186 0.52115536 0.68075125 0.33394709 0.41818072 0.58683691 0.67947033 0.57209041 0.34609654 0.68849698 0.53875366 0.25999738 0.57915590 0.82689260 0.77543579 0.69792837 0.12150483 0.36680680 0.67420774 0.17726071 0.64364616 0.63247579 0.60909668 0.55290884 0.75888179 0.36408627 0.69346817 0.79934902 0.10412598 0.11137088 0.10718235 0.20069902 0.29712636 0.07246176 0.09691418 0.61141004 0.10947731 0.21101297 0.78743651 0.07078041 0.59333071 0.08324166 0.10795966 0.69007417 0.26337467 0.07150263 0.59360102 0.58294396 0.10823167 0.69556288 0.76110873 0.07082594 0.61598282 0.22331189 0.55680031 0.08114711 0.01130854 0.61969531 0.76691377 0.85458271 0.69440154 0.15095489 0.27094398 0.67660220 0.13209342 0.60897908 0.66664338 0.70468129 0.53963051 0.76954932 0.45129021 0.64536439 0.80094719 0.34493950 0.69479143 0.75828477 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94288471 0.85241051 14.25200961 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37433066 3.35297179 12.55840037 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23311422 5.73518324 14.49025857 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.39037556 8.16191357 12.63650778 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93976373 1.18185661 14.44745269 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18781251 3.43882549 12.55391256 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97146755 6.37915397 15.21782486 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21726462 8.33515764 12.75411567 9.40769184 3.75902881 15.25760927 5.29577823 2.10106492 15.16568046 5.51309158 5.01186607 16.23633270 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89876867 1.80807758 12.92310468 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51864199 4.23843493 13.93186662 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95154690 3.96811288 12.01941496 2.61443487 0.67776306 8.34076855 1.47697884 0.66598344 14.93705137 0.14594088 1.40313959 7.86828051 8.74027277 2.23510769 15.43188919 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74061166 6.71004896 13.27168701 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68174846 9.21073117 13.84489416 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83983977 8.37822724 12.16525321 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93894055 5.20240738 15.92866822 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66115111 1.95964843 13.02993350 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02759954 4.16129549 13.72143193 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89358596 4.23955495 12.04709641 7.40348147 0.94330416 8.42360953 6.50646527 0.95670582 15.22977672 4.96210037 1.80524071 7.91039668 3.83238795 1.48289481 15.49023840 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.23144728 6.99132714 13.69928574 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65046746 9.53179482 13.90566955 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76843439 8.82154742 12.15890969 7.57318572 6.05444458 8.42242995 6.51791562 5.64704051 15.11534843 5.07830460 6.63345802 7.82360556 4.07488675 5.71832664 15.91841346 5.57463202 3.37247544 16.12988693 5.24978806 2.53349767 13.56827910 8.05750610 7.55609448 16.35084252 1.18398195 3.57428284 15.79512319 1.72728508 6.27189415 14.81744042 5.93523296 5.38772067 17.77883973 3.54777312 6.75737576 18.72689305 1.01463687 1.08523349 2.51103380 1.95567547 2.89529433 1.69761093 0.94436278 5.95777508 2.56479939 2.05617790 7.67303333 1.65822080 5.78160430 0.81113337 2.52924437 6.72430354 2.56640706 1.67514073 5.78423829 5.68039249 2.53561693 6.77778728 7.41648702 1.65928746 6.00233371 2.17602252 13.04453949 0.79072341 0.11019403 14.51802342 7.47305319 8.32732739 16.26821707 1.47095275 2.64016484 15.85121983 1.28716055 5.93408703 15.61790778 6.86663999 5.25833237 18.02875521 4.39751622 6.28863713 18.76433446 3.36120087 6.77027003 17.76485294 -------------------------------------------------------------------------------------------------------- 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 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. 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 1350 Maximum index for augmentation-charges 1351 (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) : 0.4231629E+04 (-0.2386355E+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 = 45906.71902020 -Hartree energ DENC = -76012.24473233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80744189 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00776998 eigenvalues EBANDS = -1935.70440045 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.62947573 eV energy without entropy = 4231.63724572 energy(sigma->0) = 4231.63206573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662309E+04 (-0.4559283E+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 = 45906.71902020 -Hartree energ DENC = -76012.24473233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80744189 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02078063 eigenvalues EBANDS = -6598.04167109 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.67924430 eV energy without entropy = -430.70002493 energy(sigma->0) = -430.68617117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128047E+03 (-0.5105907E+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 = 45906.71902020 -Hartree energ DENC = -76012.24473233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80744189 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01227818 eigenvalues EBANDS = -7110.83788663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.48396229 eV energy without entropy = -943.49624047 energy(sigma->0) = -943.48805502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1221169E+02 (-0.1216618E+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 = 45906.71902020 -Hartree energ DENC = -76012.24473233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80744189 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01219373 eigenvalues EBANDS = -7123.04949561 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.69565572 eV energy without entropy = -955.70784945 energy(sigma->0) = -955.69972030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4012031E+00 (-0.4006513E+00) number of electron 559.9999936 magnetization augmentation part 51.8854492 magnetization Broyden mixing: rms(total) = 0.81240E+01 rms(broyden)= 0.81184E+01 rms(prec ) = 0.84357E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -76012.24473233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.80744189 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01217214 eigenvalues EBANDS = -7123.45067710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.09685880 eV energy without entropy = -956.10903094 energy(sigma->0) = -956.10091618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080552E+03 (-0.4710009E+02) number of electron 559.9999949 magnetization augmentation part 42.2410917 magnetization Broyden mixing: rms(total) = 0.37630E+01 rms(broyden)= 0.37607E+01 rms(prec ) = 0.37957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77317.12142511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78173141 PAW double counting = 45911.16743475 -45514.53069862 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5770.78646044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.04163101 eV energy without entropy = -848.05322682 energy(sigma->0) = -848.04549628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4653143E+00 (-0.1437213E+01) number of electron 559.9999950 magnetization augmentation part 41.5627372 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01 rms(prec ) = 0.14898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.2791 1.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77525.06242947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93097914 PAW double counting = 65564.98719813 -65168.01600231 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.86384919 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57631667 eV energy without entropy = -847.58791251 energy(sigma->0) = -847.58018195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3362340E+00 (-0.9537964E-01) number of electron 559.9999950 magnetization augmentation part 41.7761526 magnetization Broyden mixing: rms(total) = 0.59273E+00 rms(broyden)= 0.59272E+00 rms(prec ) = 0.60999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 1.0864 1.0864 2.5026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77622.10470381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.91322646 PAW double counting = 75617.45135055 -75220.53417249 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.41357041 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.24008268 eV energy without entropy = -847.25167852 energy(sigma->0) = -847.24394796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4492568E-01 (-0.4108567E-01) number of electron 559.9999950 magnetization augmentation part 41.7015072 magnetization Broyden mixing: rms(total) = 0.85768E-01 rms(broyden)= 0.85725E-01 rms(prec ) = 0.96252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 2.5209 1.0379 1.0379 1.4141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77746.15735329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.82813200 PAW double counting = 83463.88824084 -83067.54546766 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.65649591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19515700 eV energy without entropy = -847.20675284 energy(sigma->0) = -847.19902228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.6628533E-02 (-0.7066536E-02) number of electron 559.9999950 magnetization augmentation part 41.6581633 magnetization Broyden mixing: rms(total) = 0.58801E-01 rms(broyden)= 0.58772E-01 rms(prec ) = 0.67010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.5546 1.6723 1.0274 1.0274 0.6528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77769.29058086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37926792 PAW double counting = 83014.28052032 -82617.90090213 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5339.11787781 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20178553 eV energy without entropy = -847.21338137 energy(sigma->0) = -847.20565081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1327035E-03 (-0.6446744E-03) number of electron 559.9999950 magnetization augmentation part 41.6717234 magnetization Broyden mixing: rms(total) = 0.33216E-01 rms(broyden)= 0.33213E-01 rms(prec ) = 0.42050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 2.4999 2.2598 1.0306 1.0306 1.0210 1.0210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77779.95830963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.48261425 PAW double counting = 82804.18317869 -82407.72185394 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.63506923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20165283 eV energy without entropy = -847.21324867 energy(sigma->0) = -847.20551811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1522200E-02 (-0.7077398E-03) number of electron 559.9999950 magnetization augmentation part 41.6723677 magnetization Broyden mixing: rms(total) = 0.11720E-01 rms(broyden)= 0.11707E-01 rms(prec ) = 0.20733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 2.9576 2.5200 1.1473 1.1473 0.9003 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77796.86298881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62163683 PAW double counting = 82484.82315736 -82088.29532397 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.93744347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20317502 eV energy without entropy = -847.21477087 energy(sigma->0) = -847.20704031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3397264E-02 (-0.4303987E-03) number of electron 559.9999950 magnetization augmentation part 41.6775607 magnetization Broyden mixing: rms(total) = 0.13439E-01 rms(broyden)= 0.13433E-01 rms(prec ) = 0.17551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 3.1313 2.5405 1.1494 1.1494 1.1450 1.1450 0.8848 0.8848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77809.30164253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69189532 PAW double counting = 82389.75502807 -81993.17919309 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5299.62044709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20657229 eV energy without entropy = -847.21816813 energy(sigma->0) = -847.21043757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.3948664E-02 (-0.2794988E-03) number of electron 559.9999950 magnetization augmentation part 41.6768419 magnetization Broyden mixing: rms(total) = 0.94046E-02 rms(broyden)= 0.93963E-02 rms(prec ) = 0.12277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6024 3.5053 2.4379 2.2393 1.1349 1.1349 0.8967 1.0301 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77816.46275616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71787245 PAW double counting = 82437.89420301 -82041.31812096 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5292.48950632 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21052095 eV energy without entropy = -847.22211680 energy(sigma->0) = -847.21438623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4904854E-02 (-0.1234938E-03) number of electron 559.9999950 magnetization augmentation part 41.6748166 magnetization Broyden mixing: rms(total) = 0.36377E-02 rms(broyden)= 0.36315E-02 rms(prec ) = 0.53981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7137 4.8217 2.7758 2.4843 1.0784 1.0784 1.0856 1.0856 0.9237 0.9237 0.8796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77825.09027498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75188216 PAW double counting = 82538.31841879 -82141.75028074 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.89295807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21542581 eV energy without entropy = -847.22702165 energy(sigma->0) = -847.21929109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2180607E-02 (-0.4049756E-04) number of electron 559.9999950 magnetization augmentation part 41.6735335 magnetization Broyden mixing: rms(total) = 0.36608E-02 rms(broyden)= 0.36594E-02 rms(prec ) = 0.43253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7129 5.3391 2.8257 2.4710 1.0176 1.0176 1.0260 1.0260 1.1734 1.1326 0.9595 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77829.12169099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75647048 PAW double counting = 82552.51372503 -82155.94956444 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.86433352 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21760641 eV energy without entropy = -847.22920226 energy(sigma->0) = -847.22147170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1049218E-02 (-0.1926492E-04) number of electron 559.9999950 magnetization augmentation part 41.6737104 magnetization Broyden mixing: rms(total) = 0.24793E-02 rms(broyden)= 0.24777E-02 rms(prec ) = 0.29485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7291 5.6576 2.8282 2.4569 1.3451 1.3451 1.2712 1.0553 1.0553 0.8761 0.8761 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77830.22018558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75169361 PAW double counting = 82537.37580691 -82140.81227569 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.76148191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21865563 eV energy without entropy = -847.23025148 energy(sigma->0) = -847.22252091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.7253748E-03 (-0.2683120E-05) number of electron 559.9999950 magnetization augmentation part 41.6739458 magnetization Broyden mixing: rms(total) = 0.13445E-02 rms(broyden)= 0.13442E-02 rms(prec ) = 0.17132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8733 6.9047 3.2404 2.5452 2.4688 0.9675 0.9675 1.1779 1.1779 1.0430 1.0430 0.8680 0.9745 0.9745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77830.89275149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74845573 PAW double counting = 82526.67432461 -82130.11159864 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.08559825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21938101 eV energy without entropy = -847.23097685 energy(sigma->0) = -847.22324629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5540082E-03 (-0.4079575E-05) number of electron 559.9999950 magnetization augmentation part 41.6743008 magnetization Broyden mixing: rms(total) = 0.72645E-03 rms(broyden)= 0.72573E-03 rms(prec ) = 0.87049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8600 7.0975 3.4128 2.6093 2.4802 1.2465 1.2465 0.9875 0.9875 1.0311 1.0311 0.8694 0.8694 1.0854 1.0854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77831.60251328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74576101 PAW double counting = 82519.55258802 -82122.99063400 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.37292381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21993502 eV energy without entropy = -847.23153086 energy(sigma->0) = -847.22380030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.9288558E-04 (-0.3244015E-05) number of electron 559.9999950 magnetization augmentation part 41.6740181 magnetization Broyden mixing: rms(total) = 0.68644E-03 rms(broyden)= 0.68527E-03 rms(prec ) = 0.76183E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8178 7.3424 3.5388 2.7992 2.4766 1.2596 1.2596 0.9832 0.9832 1.1223 1.1223 0.9118 0.9118 0.9511 0.8026 0.8026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77831.73433383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74866209 PAW double counting = 82521.10354949 -82124.54143737 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.24425532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22002790 eV energy without entropy = -847.23162374 energy(sigma->0) = -847.22389318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3323359E-04 (-0.3296615E-06) number of electron 559.9999950 magnetization augmentation part 41.6741660 magnetization Broyden mixing: rms(total) = 0.59136E-03 rms(broyden)= 0.59132E-03 rms(prec ) = 0.64000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8227 7.4034 3.7491 2.8168 2.4508 1.6017 1.2723 1.2723 1.0548 1.0548 0.8607 0.9000 0.9000 0.9740 0.9740 0.9395 0.9395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77831.78233705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74835939 PAW double counting = 82520.43102361 -82123.86785858 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.19703555 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22006113 eV energy without entropy = -847.23165698 energy(sigma->0) = -847.22392642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2024873E-04 (-0.2090195E-06) number of electron 559.9999950 magnetization augmentation part 41.6741978 magnetization Broyden mixing: rms(total) = 0.27036E-03 rms(broyden)= 0.27024E-03 rms(prec ) = 0.30555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9031 7.8272 4.6768 2.9296 2.4959 2.2196 1.2496 1.2496 0.9868 0.9868 1.0125 1.0125 1.0248 1.0248 0.8656 0.8656 0.9624 0.9624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77831.82479881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74895939 PAW double counting = 82522.61943330 -82126.05571264 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.15574966 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22008138 eV energy without entropy = -847.23167723 energy(sigma->0) = -847.22394666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8405921E-05 (-0.1618270E-06) number of electron 559.9999950 magnetization augmentation part 41.6741978 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45906.71902020 -Hartree energ DENC = -77831.88738802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74956134 PAW double counting = 82523.16353916 -82126.59954211 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.09404720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22008979 eV energy without entropy = -847.23168563 energy(sigma->0) = -847.22395507 -------------------------------------------------------------------------------------------------------- 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 -90.3123 2 -90.3004 3 -90.2483 4 -89.9475 5 -90.0644 6 -90.2176 7 -90.4285 8 -90.1755 9 -90.2392 10 -90.2316 11 -89.9183 12 -90.4440 13 -90.2043 14 -90.3799 15 -90.4619 16 -90.2816 17 -91.1957 18 -89.9640 19 -90.4054 20 -90.1892 21 -90.4790 22 -90.2445 23 -90.1698 24 -90.6563 25 -89.9413 26 -90.5930 27 -90.1824 28 -91.2018 29 -90.7875 30 -90.7068 31 -90.5057 32 -75.4322 33 -76.3256 34 -76.1500 35 -76.0037 36 -76.4476 37 -76.1248 38 -76.1408 39 -75.9573 40 -76.0571 41 -76.2445 42 -76.0648 43 -75.7014 44 -76.1980 45 -76.3177 46 -76.1987 47 -76.7570 48 -75.4618 49 -75.9669 50 -76.0996 51 -76.2105 52 -76.4117 53 -76.2001 54 -76.1578 55 -76.2231 56 -76.0438 57 -76.3604 58 -76.0437 59 -76.3611 60 -76.1165 61 -76.0680 62 -76.5083 63 -75.4643 64 -76.5231 65 -76.1322 66 -76.9477 67 -76.5033 68 -76.4361 69 -76.1145 70 -76.6065 71 -76.0672 72 -76.3774 73 -76.0524 74 -76.5567 75 -76.2762 76 -76.7924 77 -76.2929 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.017993 0.087394 0.062886 3.65212 1.18156 7.18930 -0.085437 -0.053619 -0.085954 2.94288 0.85241 14.25201 -0.002457 0.008570 0.004093 0.98910 3.84707 3.50002 -0.006872 -0.017584 -0.037501 0.92085 3.69558 10.83033 -0.024880 0.535736 -0.562117 3.43530 3.58730 5.34971 -0.010924 0.012920 -0.088314 3.37433 3.35297 12.55840 -0.025241 0.001854 0.025360 1.26609 6.12413 8.94221 -0.112306 -0.225393 0.233351 3.70954 6.05660 7.17783 -0.032923 0.002458 0.033446 3.23311 5.73518 14.49026 0.002353 -0.029897 -0.059979 1.11662 8.70475 3.42756 0.001003 -0.009475 -0.045425 0.87078 8.50959 10.85368 0.420838 -0.243016 -0.027503 3.51474 8.46827 5.34655 -0.020494 -0.031954 -0.097384 3.39038 8.16191 12.63651 -0.024269 0.013780 0.009071 6.09869 1.66134 9.05363 0.035157 -0.040909 -0.234271 8.48284 0.93746 7.21389 0.067391 -0.037201 -0.120612 7.93976 1.18186 14.44745 -0.004197 0.004831 0.015417 5.82459 3.56938 3.47336 0.043848 -0.007559 -0.018304 5.85726 4.11193 10.79327 -0.255050 0.861105 -0.192530 8.26296 3.36034 5.36980 0.008991 0.068220 -0.092747 8.18781 3.43883 12.55391 0.000293 -0.002620 0.008923 6.17059 6.58832 9.01652 -0.060019 -0.082798 0.100488 8.54518 5.86533 7.14066 0.074040 0.015166 0.010737 7.97147 6.37915 15.21782 -0.015081 -0.033267 -0.026622 5.89578 8.44666 3.45139 0.049357 -0.009084 -0.001670 5.76001 8.98597 10.84576 0.403348 -0.649955 0.565273 8.36136 8.25931 5.29831 0.010832 0.003404 -0.111967 8.21726 8.33516 12.75412 0.005400 -0.011571 -0.006107 9.40769 3.75903 15.25761 0.002132 -0.013072 -0.000619 5.29578 2.10106 15.16568 0.024887 0.023206 -0.022275 5.51309 5.01187 16.23633 0.138033 -0.002341 0.058397 0.70693 0.14143 2.41478 -0.017020 -0.015293 0.023260 0.80354 0.27316 10.26625 -0.104539 -0.018647 -0.010531 2.94701 2.33916 6.28181 0.005282 0.006388 0.038291 2.89877 1.80808 12.92310 -0.016966 0.007537 -0.020961 1.51405 2.61122 2.51433 0.000431 0.037795 0.012485 1.53129 2.68814 9.71572 -0.029115 -0.173923 -0.065656 4.08418 4.76374 6.26957 0.021041 -0.068061 -0.004731 3.51864 4.23843 13.93187 -0.023990 0.038275 -0.014520 4.54227 3.00340 4.30632 0.031752 -0.020705 0.013302 4.37915 3.64663 11.25426 -0.473427 -0.665767 1.131707 2.17960 4.23687 4.54798 -0.037176 0.019688 0.022311 1.95155 3.96811 12.01941 0.004815 -0.001266 -0.012196 2.61443 0.67776 8.34077 0.025151 -0.005436 -0.011113 1.47698 0.66598 14.93705 -0.001005 -0.003867 -0.001777 0.14594 1.40314 7.86828 -0.034576 0.025454 -0.018025 8.74027 2.23511 15.43189 0.002322 0.005710 -0.003266 0.50429 5.06347 2.56386 -0.008815 -0.017915 0.024690 0.70026 5.12930 10.09721 -0.299667 0.177451 -0.495264 3.01379 7.22496 6.27768 -0.012658 0.050177 -0.006464 3.74061 6.71005 13.27169 -0.024457 -0.009656 -0.000692 1.62502 7.42434 2.49227 0.003129 0.007141 0.025214 1.41301 7.57706 9.64875 -0.045921 0.132031 0.012149 4.11910 9.66193 6.27926 0.020877 -0.022517 0.027767 3.68175 9.21073 13.84489 -0.007376 -0.000314 -0.013709 4.65353 7.88023 4.34164 0.014662 0.004425 0.033646 4.29534 8.47306 11.32413 0.154346 -0.074108 0.015558 2.28489 9.10392 4.49575 -0.011310 0.025693 0.036494 1.83984 8.37823 12.16525 0.018936 -0.022033 0.012747 2.70938 5.61923 8.39061 0.069964 0.018482 -0.070602 0.28934 6.25201 7.65414 -0.017931 0.064064 -0.082507 8.93894 5.20241 15.92867 -0.015011 -0.001962 0.002543 5.44646 9.61874 2.44216 0.012232 -0.011127 0.015452 5.61774 0.77526 10.33697 0.066505 -0.057581 0.258541 7.97477 1.89250 6.00260 -0.025787 0.022797 0.043411 7.66115 1.95965 13.02993 0.005370 0.014684 -0.003966 6.34807 2.30089 2.53032 -0.009625 0.026560 0.008113 6.42912 3.15709 9.60395 0.085230 -0.053111 0.204571 8.57548 4.32833 6.63677 -0.011160 -0.087483 -0.030966 9.02760 4.16130 13.72143 0.022517 0.001061 0.006569 9.51132 3.20221 4.34874 0.051552 -0.032674 0.005560 9.23204 3.17467 11.40587 1.103678 -0.330945 -1.744918 6.98899 3.94268 4.55149 -0.044028 0.012754 0.016399 6.89359 4.23955 12.04710 -0.000404 0.004729 0.000967 7.40348 0.94330 8.42361 -0.098715 0.025756 0.087401 6.50647 0.95671 15.22978 0.010243 -0.008913 -0.017388 4.96210 1.80524 7.91040 0.078367 0.018284 0.097243 3.83239 1.48289 15.49024 -0.013961 0.010318 -0.008188 5.40975 4.75821 2.47045 -0.008073 -0.002753 -0.006761 5.73783 5.63544 10.25661 -0.197470 0.060638 -0.330535 8.05979 6.77225 5.88408 -0.032800 0.040286 0.009214 8.23145 6.99133 13.69929 0.016288 0.010352 -0.002054 6.38818 7.16377 2.51243 0.008844 0.018248 0.015313 6.32809 8.08806 9.62085 -0.015116 0.129397 -0.044096 8.67768 9.19784 6.59030 0.012308 -0.020378 0.023885 8.65047 9.53179 13.90567 0.015874 -0.005895 -0.010440 9.60864 8.12604 4.27782 0.059776 -0.026634 0.024890 9.13650 8.06737 11.37972 -0.655062 0.475962 1.595533 7.09137 8.85605 4.48321 -0.050430 0.036936 0.004474 6.76843 8.82155 12.15891 0.006023 -0.004019 0.004494 7.57319 6.05444 8.42243 -0.025925 -0.005214 0.000855 6.51792 5.64704 15.11535 0.010929 -0.001392 -0.041850 5.07830 6.63346 7.82361 0.012919 0.022773 -0.041178 4.07489 5.71833 15.91841 -0.063094 0.024440 -0.022551 5.57463 3.37248 16.12989 0.008496 0.004115 -0.047127 5.24979 2.53350 13.56828 -0.010406 -0.035676 -0.013590 8.05751 7.55609 16.35084 -0.005370 -0.017497 0.008091 1.18398 3.57428 15.79512 0.010982 -0.001292 -0.002242 1.72729 6.27189 14.81744 0.012540 -0.007231 0.015170 5.93523 5.38772 17.77884 -0.064623 0.052181 -0.100752 3.54777 6.75738 18.72689 -0.359407 0.185127 -0.191073 1.01464 1.08523 2.51103 0.002809 -0.016209 -0.013832 1.95568 2.89529 1.69761 0.007089 -0.015314 -0.005723 0.94436 5.95778 2.56480 0.010512 0.012264 -0.012316 2.05618 7.67303 1.65822 -0.000194 -0.016267 0.000559 5.78160 0.81113 2.52924 0.002028 -0.015242 -0.028015 6.72430 2.56641 1.67514 0.000040 -0.011976 0.003432 5.78424 5.68039 2.53562 0.012774 0.019834 -0.011198 6.77779 7.41649 1.65929 0.003736 -0.018518 0.004244 6.00233 2.17602 13.04454 -0.001265 -0.006402 -0.017448 0.79072 0.11019 14.51802 -0.002623 -0.000623 0.000044 7.47305 8.32733 16.26822 -0.008808 -0.002844 -0.004488 1.47095 2.64016 15.85122 0.003314 0.002819 0.000279 1.28716 5.93409 15.61791 0.056148 0.001649 0.045330 6.86664 5.25833 18.02876 -0.094990 0.034426 0.023358 4.39752 6.28864 18.76433 0.242085 -0.094612 0.027594 3.36120 6.77027 17.76485 0.030630 0.003259 0.306015 ----------------------------------------------------------------------------------- total drift: 0.103705 0.029854 0.010358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2200897890 eV energy without entropy= -847.2316856332 energy(sigma->0) = -847.22395507 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.996 0.529 2.150 6 0.619 0.975 0.509 2.103 7 0.604 0.923 0.470 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.968 0.490 2.081 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.622 0.980 0.512 2.114 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.953 0.477 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.468 2.031 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.501 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.941 29 0.624 0.959 0.477 2.060 30 0.627 0.974 0.491 2.092 31 0.625 0.969 0.490 2.084 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 1.237 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 2.999 0.006 4.241 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.961 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 4.227 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 2.998 0.005 4.236 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 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 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.984 0.006 4.230 93 1.231 3.007 0.005 4.242 94 1.238 2.972 0.006 4.216 95 1.233 2.988 0.005 4.226 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.215 99 1.243 2.961 0.011 4.215 100 1.240 2.962 0.010 4.212 101 1.250 2.934 0.015 4.199 102 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 0.152 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 0.146 0.006 0.000 0.153 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.156 0.006 0.000 0.163 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.31 16.12 363.56 total amount of memory used by VASP MPI-rank0 426149. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12083. 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): 1014.683 User time (sec): 829.008 System time (sec): 185.676 Elapsed time (sec): 1016.382 Maximum memory used (kb): 943248. Average memory used (kb): N/A Minor page faults: 304087 Major page faults: 0 Voluntary context switches: 22230