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 14:37:48 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 0.618- 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 1.64 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 1.67 86 1.72 29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.544 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.566 0.514 0.693- 92 1.63 100 1.64 94 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 0.567- 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 1.64 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- 17 1.64 21 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 0.927 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 1.67 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 0.579 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 1.64 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 1.65 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 0.633- 114 0.97 10 1.63 100 0.609 0.553 0.759- 115 0.97 31 1.64 101 0.364 0.694 0.799- 117 0.97 116 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 0.704 0.540 0.770- 100 0.97 116 0.452 0.645 0.801- 101 0.98 117 0.345 0.695 0.759- 101 0.97 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 0.301954570 0.087495850 0.608313590 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346283670 0.344105200 0.536051760 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.331754830 0.588614140 0.618450200 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347970340 0.837524060 0.539400970 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814857050 0.121293790 0.616666940 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840282350 0.352957590 0.535855820 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818109290 0.654581360 0.649524160 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843320640 0.855374800 0.544400370 0.965512720 0.385780740 0.651268260 0.543505690 0.215603940 0.647298930 0.566288060 0.514221270 0.693016900 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297398180 0.185521830 0.551598820 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.361072650 0.434963910 0.594632780 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200267240 0.407238180 0.513024890 0.268303470 0.069554680 0.356021960 0.151519630 0.068366180 0.637552300 0.014977020 0.143995640 0.335854020 0.896933420 0.229413420 0.658715170 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384044810 0.688708850 0.566519060 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377808440 0.945279980 0.590957290 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188833360 0.859565030 0.519245860 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917389260 0.533945820 0.679905550 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786245320 0.201165360 0.556187000 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926550430 0.427070280 0.585691060 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707447680 0.435109330 0.514223490 0.759774050 0.096805540 0.359557990 0.667694520 0.098077090 0.650036270 0.509230030 0.185260820 0.337651730 0.393342830 0.152245750 0.661158420 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.844920130 0.717479390 0.584778360 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887828730 0.978235940 0.593541600 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694640180 0.905308590 0.519004330 0.777189760 0.621330640 0.359507640 0.668953770 0.579324450 0.645078890 0.521155360 0.680751250 0.333947090 0.418006500 0.586857730 0.679409700 0.572266420 0.346098280 0.688412680 0.538725810 0.259758990 0.579115360 0.826852020 0.775323120 0.697914340 0.121552090 0.366767890 0.674181620 0.177351450 0.643811470 0.632598500 0.608855910 0.553309830 0.758657030 0.363684950 0.693634680 0.799171700 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 0.616018960 0.223286050 0.556744190 0.081077970 0.011320130 0.619689930 0.766954080 0.854529360 0.694406260 0.150983750 0.270906420 0.676592670 0.132450060 0.608936760 0.666767750 0.704253130 0.539802600 0.769517340 0.451928540 0.645199790 0.800978870 0.345397530 0.694576000 0.758614420 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 0.30195457 0.08749585 0.60831359 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34628367 0.34410520 0.53605176 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33175483 0.58861414 0.61845020 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34797034 0.83752406 0.53940097 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81485705 0.12129379 0.61666694 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84028235 0.35295759 0.53585582 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81810929 0.65458136 0.64952416 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84332064 0.85537480 0.54440037 0.96551272 0.38578074 0.65126826 0.54350569 0.21560394 0.64729893 0.56628806 0.51422127 0.69301690 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29739818 0.18552183 0.55159882 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36107265 0.43496391 0.59463278 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20026724 0.40723818 0.51302489 0.26830347 0.06955468 0.35602196 0.15151963 0.06836618 0.63755230 0.01497702 0.14399564 0.33585402 0.89693342 0.22941342 0.65871517 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38404481 0.68870885 0.56651906 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37780844 0.94527998 0.59095729 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18883336 0.85956503 0.51924586 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91738926 0.53394582 0.67990555 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78624532 0.20116536 0.55618700 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92655043 0.42707028 0.58569106 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70744768 0.43510933 0.51422349 0.75977405 0.09680554 0.35955799 0.66769452 0.09807709 0.65003627 0.50923003 0.18526082 0.33765173 0.39334283 0.15224575 0.66115842 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84492013 0.71747939 0.58477836 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88782873 0.97823594 0.59354160 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69464018 0.90530859 0.51900433 0.77718976 0.62133064 0.35950764 0.66895377 0.57932445 0.64507889 0.52115536 0.68075125 0.33394709 0.41800650 0.58685773 0.67940970 0.57226642 0.34609828 0.68841268 0.53872581 0.25975899 0.57911536 0.82685202 0.77532312 0.69791434 0.12155209 0.36676789 0.67418162 0.17735145 0.64381147 0.63259850 0.60885591 0.55330983 0.75865703 0.36368495 0.69363468 0.79917170 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 0.61601896 0.22328605 0.55674419 0.08107797 0.01132013 0.61968993 0.76695408 0.85452936 0.69440626 0.15098375 0.27090642 0.67659267 0.13245006 0.60893676 0.66676775 0.70425313 0.53980260 0.76951734 0.45192854 0.64519979 0.80097887 0.34539753 0.69457600 0.75861442 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94234196 0.85258756 14.25137613 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37429889 3.35307118 12.55844910 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23272523 5.73564454 14.48885338 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.39073434 8.16110245 12.63691332 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94022785 1.18192550 14.44707574 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18798011 3.43933170 12.55385868 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97191872 6.37845024 15.21684417 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21758618 8.33504577 12.75403766 9.40826491 3.75917098 15.25770439 5.29609337 2.10091378 15.16471220 5.51809207 5.01073661 16.23577817 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.89794303 1.80778408 12.92268064 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51840744 4.23842753 13.93086649 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95146807 3.96825914 12.01898295 2.61443487 0.67776306 8.34076855 1.47645576 0.66618194 14.93637127 0.14594088 1.40313959 7.86828051 8.74000626 2.23547778 15.43216821 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74225552 6.71099942 13.27222725 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68148634 9.21111061 13.84475828 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.84005269 8.37587671 12.16472585 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93933451 5.20293893 15.92860966 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66142600 1.96021964 13.03017106 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02860389 4.16150947 13.72138273 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89359658 4.23984455 12.04706337 7.40348147 0.94330416 8.42360953 6.50622907 0.95569455 15.22884172 4.96210037 1.80524071 7.91039668 3.83285841 1.48353131 15.48940789 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.23317212 6.99134877 13.70000029 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65128725 9.53224403 13.90530267 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76879620 8.82161660 12.15906736 7.57318572 6.05444458 8.42242995 6.51849960 5.64512282 15.11270181 5.07830460 6.63345802 7.82360556 4.07318910 5.71852952 15.91699304 5.57634712 3.37249239 16.12791197 5.24951668 2.53117472 13.56732934 8.05711068 7.55499658 16.35051382 1.18444246 3.57390369 15.79451126 1.72816928 6.27350498 14.82031523 5.93288682 5.39162804 17.77357413 3.54386253 6.75899829 18.72273885 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 6.00268587 2.17577072 13.04322473 0.79004968 0.11030697 14.51789738 7.47344598 8.32680753 16.26832765 1.47123397 2.63979885 15.85099656 1.29063577 5.93367465 15.62082148 6.86246786 5.26000927 18.02800600 4.40373631 6.28703322 18.76507665 3.36566406 6.76817081 17.77257588 -------------------------------------------------------------------------------------------------------- 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 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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 1352 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) : 0.4231848E+04 (-0.2386382E+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 = 45921.73923231 -Hartree energ DENC = -76026.88635230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82496264 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00756070 eigenvalues EBANDS = -1935.88204200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.84815635 eV energy without entropy = 4231.85571705 energy(sigma->0) = 4231.85067659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662507E+04 (-0.4559502E+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 = 45921.73923231 -Hartree energ DENC = -76026.88635230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82496264 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02066840 eigenvalues EBANDS = -6598.41751974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.65909229 eV energy without entropy = -430.67976069 energy(sigma->0) = -430.66598176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128383E+03 (-0.5106233E+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 = 45921.73923231 -Hartree energ DENC = -76026.88635230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82496264 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01246490 eigenvalues EBANDS = -7111.24761570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.49739175 eV energy without entropy = -943.50985665 energy(sigma->0) = -943.50154672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221833E+02 (-0.1217347E+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 = 45921.73923231 -Hartree energ DENC = -76026.88635230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82496264 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01236371 eigenvalues EBANDS = -7123.46584302 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.71572026 eV energy without entropy = -955.72808397 energy(sigma->0) = -955.71984150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3951817E+00 (-0.3946410E+00) number of electron 559.9999935 magnetization augmentation part 51.8866772 magnetization Broyden mixing: rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01 rms(prec ) = 0.84363E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -76026.88635230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.82496264 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01233649 eigenvalues EBANDS = -7123.86099754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.11090200 eV energy without entropy = -956.12323850 energy(sigma->0) = -956.11501417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080641E+03 (-0.4710084E+02) number of electron 559.9999948 magnetization augmentation part 42.2427480 magnetization Broyden mixing: rms(total) = 0.37634E+01 rms(broyden)= 0.37611E+01 rms(prec ) = 0.37961E+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 = 45921.73923231 -Hartree energ DENC = -77332.04328893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.80244835 PAW double counting = 45913.86206524 -45517.22828249 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5770.90777922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.04683793 eV energy without entropy = -848.05843375 energy(sigma->0) = -848.05070320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4673792E+00 (-0.1437699E+01) number of electron 559.9999949 magnetization augmentation part 41.5638074 magnetization Broyden mixing: rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+01 rms(prec ) = 0.14899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 1.2792 1.2792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77540.21165335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.95822882 PAW double counting = 65573.22014275 -65176.25375571 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5573.76042037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.57945873 eV energy without entropy = -847.59105457 energy(sigma->0) = -847.58332401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3370266E+00 (-0.9549973E-01) number of electron 559.9999949 magnetization augmentation part 41.7772395 magnetization Broyden mixing: rms(total) = 0.59263E+00 rms(broyden)= 0.59261E+00 rms(prec ) = 0.60991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 1.0866 1.0866 2.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77637.34686926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94066317 PAW double counting = 75629.28529518 -75232.37246207 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.21705830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.24243214 eV energy without entropy = -847.25402798 energy(sigma->0) = -847.24629742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4583376E-01 (-0.4108268E-01) number of electron 559.9999949 magnetization augmentation part 41.7025864 magnetization Broyden mixing: rms(total) = 0.85731E-01 rms(broyden)= 0.85688E-01 rms(prec ) = 0.96279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 2.5210 1.0378 1.0378 1.4123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77761.55014293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85735122 PAW double counting = 83474.03085654 -83077.69203985 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5361.31062250 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19659838 eV energy without entropy = -847.20819422 energy(sigma->0) = -847.20046366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6450783E-02 (-0.7054513E-02) number of electron 559.9999949 magnetization augmentation part 41.6594355 magnetization Broyden mixing: rms(total) = 0.58775E-01 rms(broyden)= 0.58746E-01 rms(prec ) = 0.67047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 2.5545 1.6755 1.0280 1.0280 0.6526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77784.68620626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40666120 PAW double counting = 83025.20208062 -82628.82677351 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5338.76681035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20304916 eV energy without entropy = -847.21464501 energy(sigma->0) = -847.20691444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1923227E-03 (-0.6520095E-03) number of electron 559.9999949 magnetization augmentation part 41.6729149 magnetization Broyden mixing: rms(total) = 0.33069E-01 rms(broyden)= 0.33066E-01 rms(prec ) = 0.41981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 2.5005 2.2621 1.0299 1.0299 1.0195 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77795.47025239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51144278 PAW double counting = 82812.92214929 -82416.46504757 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5328.16914810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20285684 eV energy without entropy = -847.21445268 energy(sigma->0) = -847.20672212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1452431E-02 (-0.7028824E-03) number of electron 559.9999949 magnetization augmentation part 41.6735782 magnetization Broyden mixing: rms(total) = 0.11713E-01 rms(broyden)= 0.11701E-01 rms(prec ) = 0.20787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 2.9611 2.5197 1.1485 1.1485 0.8997 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77812.39809742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65005051 PAW double counting = 82495.34638283 -82098.82306455 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5311.44757979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20430927 eV energy without entropy = -847.21590511 energy(sigma->0) = -847.20817455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3411511E-02 (-0.4343313E-03) number of electron 559.9999949 magnetization augmentation part 41.6787225 magnetization Broyden mixing: rms(total) = 0.13432E-01 rms(broyden)= 0.13426E-01 rms(prec ) = 0.17558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 3.1319 2.5404 1.1526 1.1526 1.1461 1.1461 0.8849 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77824.95194502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72082375 PAW double counting = 82400.83904131 -82004.26786909 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5299.01577089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20772078 eV energy without entropy = -847.21931663 energy(sigma->0) = -847.21158606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.4005613E-02 (-0.2813236E-03) number of electron 559.9999949 magnetization augmentation part 41.6779807 magnetization Broyden mixing: rms(total) = 0.93567E-02 rms(broyden)= 0.93484E-02 rms(prec ) = 0.12234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6058 3.5177 2.4339 2.2535 1.1391 1.1391 0.8929 1.0309 1.0227 1.0227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77832.17543654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74669231 PAW double counting = 82450.25521022 -82053.68401029 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5291.82218123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21172639 eV energy without entropy = -847.22332224 energy(sigma->0) = -847.21559168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4926831E-02 (-0.1250066E-03) number of electron 559.9999949 magnetization augmentation part 41.6759419 magnetization Broyden mixing: rms(total) = 0.36635E-02 rms(broyden)= 0.36573E-02 rms(prec ) = 0.54010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 4.8383 2.7788 2.4841 1.0797 1.0797 1.0869 1.0869 0.9239 0.9239 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77840.83860506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78079540 PAW double counting = 82549.94972204 -82153.38646008 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5283.19010467 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21665323 eV energy without entropy = -847.22824907 energy(sigma->0) = -847.22051851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2165174E-02 (-0.3993603E-04) number of electron 559.9999949 magnetization augmentation part 41.6746801 magnetization Broyden mixing: rms(total) = 0.36615E-02 rms(broyden)= 0.36602E-02 rms(prec ) = 0.43252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 5.3412 2.8264 2.4701 1.0176 1.0176 1.0254 1.0254 1.1648 1.1418 0.9575 0.8513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77844.81394966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78487270 PAW double counting = 82563.76168416 -82167.20237077 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5279.21705397 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21881840 eV energy without entropy = -847.23041425 energy(sigma->0) = -847.22268368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1042470E-02 (-0.1921860E-04) number of electron 559.9999949 magnetization augmentation part 41.6748808 magnetization Broyden mixing: rms(total) = 0.24788E-02 rms(broyden)= 0.24772E-02 rms(prec ) = 0.29514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7295 5.6595 2.8285 2.4568 1.3480 1.3480 1.2701 1.0556 1.0556 0.8762 0.8762 0.9896 0.9896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77845.89046574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78001559 PAW double counting = 82548.56467200 -82152.00587307 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.13620879 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21986087 eV energy without entropy = -847.23145672 energy(sigma->0) = -847.22372615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.7333241E-03 (-0.2697943E-05) number of electron 559.9999949 magnetization augmentation part 41.6751143 magnetization Broyden mixing: rms(total) = 0.13445E-02 rms(broyden)= 0.13442E-02 rms(prec ) = 0.17145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8727 6.9020 3.2424 2.5390 2.4728 0.9656 0.9656 1.1792 1.1792 1.0440 1.0440 0.8651 0.9729 0.9729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77846.56911315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77683855 PAW double counting = 82538.00171662 -82141.44371968 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.45431568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22059419 eV energy without entropy = -847.23219004 energy(sigma->0) = -847.22445948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5550227E-03 (-0.4032019E-05) number of electron 559.9999949 magnetization augmentation part 41.6754550 magnetization Broyden mixing: rms(total) = 0.73169E-03 rms(broyden)= 0.73099E-03 rms(prec ) = 0.87674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8617 7.1032 3.4125 2.6129 2.4797 1.2540 1.2540 0.9867 0.9867 1.0311 1.0311 0.8703 0.8703 1.0857 1.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77847.27981539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77419708 PAW double counting = 82530.98285482 -82134.42562908 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.74075579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22114922 eV energy without entropy = -847.23274506 energy(sigma->0) = -847.22501450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.9531055E-04 (-0.3311399E-05) number of electron 559.9999949 magnetization augmentation part 41.6751764 magnetization Broyden mixing: rms(total) = 0.69316E-03 rms(broyden)= 0.69198E-03 rms(prec ) = 0.76823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8197 7.3543 3.5395 2.8032 2.4771 1.2600 1.2600 0.9825 0.9825 1.1235 1.1235 0.9086 0.9086 0.9531 0.8092 0.8092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77847.41540388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77710971 PAW double counting = 82532.52378160 -82135.96636838 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.60836272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22124453 eV energy without entropy = -847.23284037 energy(sigma->0) = -847.22510981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3252886E-04 (-0.3421783E-06) number of electron 559.9999949 magnetization augmentation part 41.6753293 magnetization Broyden mixing: rms(total) = 0.59701E-03 rms(broyden)= 0.59697E-03 rms(prec ) = 0.64546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8212 7.4024 3.7400 2.8183 2.4507 1.5745 1.2811 1.2811 1.0544 1.0544 0.8586 0.9014 0.9014 0.9746 0.9746 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77847.46306016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77675396 PAW double counting = 82531.81058565 -82135.25212982 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.56142584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22127706 eV energy without entropy = -847.23287290 energy(sigma->0) = -847.22514234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1967536E-04 (-0.2060800E-06) number of electron 559.9999949 magnetization augmentation part 41.6753585 magnetization Broyden mixing: rms(total) = 0.27934E-03 rms(broyden)= 0.27922E-03 rms(prec ) = 0.31469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9036 7.8341 4.6790 2.9321 2.4927 2.2180 1.2534 1.2534 0.9884 0.9884 1.0099 1.0099 1.0225 1.0225 0.8662 0.8662 0.9625 0.9625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77847.50350300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77736101 PAW double counting = 82533.97394767 -82137.41497263 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.52212892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22129673 eV energy without entropy = -847.23289258 energy(sigma->0) = -847.22516201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8704985E-05 (-0.1626503E-06) number of electron 559.9999949 magnetization augmentation part 41.6753585 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45921.73923231 -Hartree energ DENC = -77847.56716819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77797844 PAW double counting = 82534.56120845 -82138.00194804 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.45937525 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22130544 eV energy without entropy = -847.23290128 energy(sigma->0) = -847.22517072 -------------------------------------------------------------------------------------------------------- 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 -90.3109 2 -90.2996 3 -90.2429 4 -89.9482 5 -90.0604 6 -90.2175 7 -90.4232 8 -90.1729 9 -90.2382 10 -90.2128 11 -89.9189 12 -90.4413 13 -90.2042 14 -90.3746 15 -90.4607 16 -90.2809 17 -91.1931 18 -89.9648 19 -90.4040 20 -90.1891 21 -90.4785 22 -90.2431 23 -90.1688 24 -90.6553 25 -89.9420 26 -90.5914 27 -90.1823 28 -91.2024 29 -90.7859 30 -90.7035 31 -90.5030 32 -75.4331 33 -76.3247 34 -76.1495 35 -75.9986 36 -76.4486 37 -76.1223 38 -76.1402 39 -75.9519 40 -76.0575 41 -76.2413 42 -76.0650 43 -75.6974 44 -76.1966 45 -76.3133 46 -76.1976 47 -76.7546 48 -75.4628 49 -75.9638 50 -76.0990 51 -76.2115 52 -76.4127 53 -76.1959 54 -76.1574 55 -76.2162 56 -76.0441 57 -76.3553 58 -76.0439 59 -76.3561 60 -76.1146 61 -76.0664 62 -76.5074 63 -75.4654 64 -76.5215 65 -76.1318 66 -76.9465 67 -76.5045 68 -76.4349 69 -76.1139 70 -76.6043 71 -76.0675 72 -76.3755 73 -76.0527 74 -76.5569 75 -76.2752 76 -76.7856 77 -76.2919 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.019052 0.089055 0.063736 3.65212 1.18156 7.18930 -0.085642 -0.053636 -0.084548 2.94234 0.85259 14.25138 0.008206 0.007859 0.020793 0.98910 3.84707 3.50002 -0.006813 -0.017568 -0.036119 0.92085 3.69558 10.83033 -0.028582 0.535187 -0.568995 3.43530 3.58730 5.34971 -0.010914 0.013047 -0.086795 3.37430 3.35307 12.55845 -0.035563 -0.016505 0.008030 1.26609 6.12413 8.94221 -0.112420 -0.223542 0.236087 3.70954 6.05660 7.17783 -0.033377 0.002517 0.035217 3.23273 5.73564 14.48885 0.023983 -0.045991 -0.006094 1.11662 8.70475 3.42756 0.001030 -0.009399 -0.044074 0.87078 8.50959 10.85368 0.426076 -0.249851 -0.028429 3.51474 8.46827 5.34655 -0.020567 -0.032040 -0.095841 3.39073 8.16110 12.63691 -0.030969 0.055351 -0.008056 6.09869 1.66134 9.05363 0.034939 -0.041029 -0.233427 8.48284 0.93746 7.21389 0.067635 -0.037088 -0.119511 7.94023 1.18193 14.44708 -0.017749 0.005613 0.031440 5.82459 3.56938 3.47336 0.043831 -0.007593 -0.016678 5.85726 4.11193 10.79327 -0.258749 0.861273 -0.193562 8.26296 3.36034 5.36980 0.009147 0.068247 -0.091282 8.18798 3.43933 12.55386 0.005816 -0.002488 0.017662 6.17059 6.58832 9.01652 -0.060370 -0.082672 0.101187 8.54518 5.86533 7.14066 0.075008 0.015502 0.012164 7.97192 6.37845 15.21684 -0.013977 -0.024100 -0.012180 5.89578 8.44666 3.45139 0.049316 -0.008947 -0.000088 5.76001 8.98597 10.84576 0.402261 -0.651401 0.570915 8.36136 8.25931 5.29831 0.010969 0.003208 -0.110525 8.21759 8.33505 12.75404 0.008060 -0.009335 0.002149 9.40826 3.75917 15.25770 -0.004889 -0.010971 -0.005137 5.29609 2.10091 15.16471 0.036816 -0.001573 -0.027356 5.51809 5.01074 16.23578 -0.152215 0.063232 -0.110179 0.70693 0.14143 2.41478 -0.017017 -0.015090 0.022801 0.80354 0.27316 10.26625 -0.104115 -0.020060 -0.007620 2.94701 2.33916 6.28181 0.005342 0.006755 0.037583 2.89794 1.80778 12.92268 -0.014156 0.026173 -0.031479 1.51405 2.61122 2.51433 0.000518 0.037698 0.012009 1.53129 2.68814 9.71572 -0.029666 -0.175635 -0.067382 4.08418 4.76374 6.26957 0.021129 -0.068454 -0.005543 3.51841 4.23843 13.93087 -0.024057 0.047186 -0.010129 4.54227 3.00340 4.30632 0.032198 -0.020632 0.012508 4.37915 3.64663 11.25426 -0.470835 -0.665682 1.129887 2.17960 4.23687 4.54798 -0.037496 0.019756 0.021566 1.95147 3.96826 12.01898 0.013651 -0.001645 -0.004205 2.61443 0.67776 8.34077 0.025383 -0.005405 -0.011789 1.47646 0.66618 14.93637 0.003893 0.000760 0.003476 0.14594 1.40314 7.86828 -0.035027 0.025196 -0.018513 8.74001 2.23548 15.43217 0.000860 0.005165 -0.005259 0.50429 5.06347 2.56386 -0.008822 -0.017702 0.024170 0.70026 5.12930 10.09721 -0.300911 0.178383 -0.497286 3.01379 7.22496 6.27768 -0.012544 0.050659 -0.007312 3.74226 6.71100 13.27223 -0.026608 -0.034751 -0.007549 1.62502 7.42434 2.49227 0.003232 0.006991 0.024739 1.41301 7.57706 9.64875 -0.047604 0.130980 0.006893 4.11910 9.66193 6.27926 0.020951 -0.022745 0.027084 3.68149 9.21111 13.84476 -0.009471 -0.009892 -0.021222 4.65353 7.88023 4.34164 0.015121 0.004495 0.032835 4.29534 8.47306 11.32413 0.156328 -0.073994 0.018868 2.28489 9.10392 4.49575 -0.011613 0.025788 0.035758 1.84005 8.37588 12.16473 0.022100 -0.016698 0.019776 2.70938 5.61923 8.39061 0.070780 0.018354 -0.071701 0.28934 6.25201 7.65414 -0.018884 0.063813 -0.083923 8.93933 5.20294 15.92861 -0.012696 -0.023673 0.005199 5.44646 9.61874 2.44216 0.012268 -0.010919 0.014879 5.61774 0.77526 10.33697 0.067576 -0.057253 0.258415 7.97477 1.89250 6.00260 -0.025825 0.023122 0.042794 7.66143 1.96022 13.03017 0.005524 0.018019 -0.010525 6.34807 2.30089 2.53032 -0.009544 0.026453 0.007553 6.42912 3.15709 9.60395 0.085844 -0.052967 0.204830 8.57548 4.32833 6.63677 -0.011330 -0.087911 -0.031723 9.02860 4.16151 13.72138 0.015332 -0.001350 0.000376 9.51132 3.20221 4.34874 0.051890 -0.032550 0.004873 9.23204 3.17467 11.40587 1.103125 -0.330667 -1.747211 6.98899 3.94268 4.55149 -0.044416 0.012840 0.015592 6.89360 4.23984 12.04706 0.001822 0.004144 0.004044 7.40348 0.94330 8.42361 -0.098438 0.025766 0.086906 6.50623 0.95569 15.22884 0.024051 -0.001609 -0.018575 4.96210 1.80524 7.91040 0.078347 0.018326 0.096808 3.83286 1.48353 15.48941 -0.034080 0.005098 -0.008636 5.40975 4.75821 2.47045 -0.008042 -0.002487 -0.007466 5.73783 5.63544 10.25661 -0.197217 0.061130 -0.331106 8.05979 6.77225 5.88408 -0.032934 0.040697 0.008485 8.23317 6.99135 13.70000 0.013222 0.025316 -0.031524 6.38818 7.16377 2.51243 0.008926 0.018030 0.014699 6.32809 8.08806 9.62085 -0.014167 0.129487 -0.044092 8.67768 9.19784 6.59030 0.012239 -0.020569 0.023227 8.65129 9.53224 13.90530 0.014958 -0.013807 -0.014843 9.60864 8.12604 4.27782 0.060125 -0.026495 0.024196 9.13650 8.06737 11.37972 -0.654136 0.475575 1.592613 7.09137 8.85605 4.48321 -0.050794 0.037026 0.003713 6.76880 8.82162 12.15907 0.001495 -0.005774 0.001481 7.57319 6.05444 8.42243 -0.025855 -0.005242 0.000452 6.51850 5.64512 15.11270 0.054070 0.019038 -0.057312 5.07830 6.63346 7.82361 0.012949 0.022820 -0.041686 4.07319 5.71853 15.91699 0.107847 -0.048981 0.017609 5.57635 3.37249 16.12791 0.020865 -0.012886 -0.029246 5.24952 2.53117 13.56733 -0.016644 -0.020896 -0.026156 8.05711 7.55500 16.35051 -0.010632 -0.021094 0.009708 1.18444 3.57390 15.79451 0.013897 0.002144 0.002071 1.72817 6.27350 14.82032 0.011228 -0.003429 -0.023905 5.93289 5.39163 17.77357 -0.009658 0.067018 0.029559 3.54386 6.75900 18.72274 0.222886 -0.075706 0.463819 1.01464 1.08523 2.51103 0.002838 -0.016219 -0.013702 1.95568 2.89529 1.69761 0.007110 -0.015267 -0.005529 0.94436 5.95778 2.56480 0.010533 0.012284 -0.012161 2.05618 7.67303 1.65822 -0.000188 -0.016167 0.000744 5.78160 0.81113 2.52924 0.002044 -0.015265 -0.027858 6.72430 2.56641 1.67514 0.000110 -0.011943 0.003710 5.78424 5.68039 2.53562 0.012796 0.019853 -0.010983 6.77779 7.41649 1.65929 0.003819 -0.018394 0.004546 6.00269 2.17577 13.04322 0.000310 -0.008380 -0.015337 0.79005 0.11031 14.51790 -0.004250 -0.003705 -0.002098 7.47345 8.32681 16.26833 -0.010783 -0.001669 -0.006613 1.47123 2.63980 15.85100 0.003774 0.001325 0.000085 1.29064 5.93367 15.62082 0.048789 -0.002572 0.061300 6.86247 5.26001 18.02801 -0.079774 0.037426 0.041041 4.40374 6.28703 18.76508 -0.205651 0.150806 0.014510 3.36566 6.76817 17.77258 -0.107562 0.017965 -0.341095 ----------------------------------------------------------------------------------- total drift: 0.099811 0.023908 0.009757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2213054370 eV energy without entropy= -847.2329012821 energy(sigma->0) = -847.22517072 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.150 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 2.082 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 13 0.619 0.975 0.508 2.102 14 0.622 0.981 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 2.050 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 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.469 2.031 25 0.629 0.982 0.500 2.112 26 0.616 0.965 0.501 2.082 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 0.492 2.093 31 0.625 0.970 0.491 2.085 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 4.228 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 4.242 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 4.209 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 4.231 93 1.231 3.007 0.005 4.242 94 1.238 2.969 0.006 4.214 95 1.233 2.989 0.005 4.227 96 1.243 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 2.964 0.010 4.215 101 1.250 2.936 0.015 4.201 102 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 0.146 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 0.153 0.006 0.000 0.159 117 0.159 0.006 0.000 0.165 -------------------------------------------------- tot 108.13 239.32 16.12 363.57 total amount of memory used by VASP MPI-rank0 426154. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12088. 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): 1064.983 User time (sec): 879.782 System time (sec): 185.201 Elapsed time (sec): 1067.548 Maximum memory used (kb): 943024. Average memory used (kb): N/A Minor page faults: 302115 Major page faults: 0 Voluntary context switches: 23296