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 2025.07.02 00:30:45 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 0.088 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 1.65 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 0.841 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 0.819 0.654 0.649- 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 0.844 0.856 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 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67 31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.65 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 0.296 0.186 0.551- 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 0.594- 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 0.408 0.513- 5 1.60 7 1.64 44 0.268 0.070 0.356- 1 1.63 2 1.63 45 0.151 0.069 0.637- 111 0.98 3 1.63 46 0.015 0.144 0.336- 16 1.62 1 1.62 47 0.897 0.230 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 0.377 0.946 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 0.858 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 0.202 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 0.927 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 0.097 0.650- 17 1.65 30 1.67 77 0.509 0.185 0.338- 15 1.62 2 1.62 78 0.393 0.153 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 0.846 0.718 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 0.979 0.593- 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 0.670 0.578 0.644- 24 1.63 31 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.419 0.586 0.679- 31 1.63 10 1.65 95 0.574 0.346 0.688- 30 1.62 31 1.65 96 0.538 0.258 0.579- 110 0.98 30 1.66 97 0.826 0.774 0.698- 112 0.97 24 1.64 98 0.122 0.367 0.674- 113 0.98 29 1.62 99 0.178 0.644 0.633- 114 0.97 10 1.63 100 0.608 0.556 0.758- 115 0.97 31 1.64 101 0.365 0.693 0.800- 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 0.556- 96 0.98 111 0.081 0.011 0.620- 45 0.98 112 0.767 0.854 0.694- 97 0.97 113 0.151 0.271 0.676- 98 0.98 114 0.136 0.609 0.668- 99 0.97 115 0.702 0.541 0.770- 100 0.97 116 0.454 0.646 0.802- 101 0.98 117 0.347 0.693 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 0.301612840 0.087860880 0.608185310 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346013560 0.343928720 0.535872350 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332115090 0.588594140 0.618215060 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347845450 0.837615420 0.539347250 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.815198960 0.121415360 0.616644300 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840510450 0.353309860 0.535909500 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.818755980 0.654049920 0.649218270 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843598410 0.855662020 0.544330650 0.965914400 0.385689180 0.651240160 0.543874110 0.215146990 0.646900330 0.566813800 0.514369350 0.692033250 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.296464240 0.185594250 0.551366450 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360745140 0.435099250 0.594343650 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200235190 0.407550560 0.512918350 0.268303470 0.069554680 0.356021960 0.151245380 0.068525420 0.637440420 0.014977020 0.143995640 0.335854020 0.896807480 0.229618140 0.658749800 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.384135830 0.688783860 0.566419780 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377356830 0.945513790 0.590820390 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188696450 0.858435590 0.519242340 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.917484830 0.533538120 0.679969830 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786438910 0.201646120 0.556257280 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.927355510 0.427209350 0.585632830 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707485480 0.435271020 0.514252230 0.759774050 0.096805540 0.359557990 0.667926910 0.097422910 0.649779340 0.509230030 0.185260820 0.337651730 0.393203180 0.152832880 0.660943690 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.846163530 0.717771440 0.584647020 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.888437530 0.978533290 0.593379880 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694672870 0.905229740 0.519012580 0.777189760 0.621330640 0.359507640 0.670032040 0.578282320 0.643919610 0.521155360 0.680751250 0.333947090 0.418838800 0.586478640 0.678935850 0.573670310 0.345991020 0.687743250 0.538094480 0.258171030 0.578587980 0.826147350 0.774251120 0.697933040 0.122066490 0.366551730 0.674025120 0.178188770 0.644104730 0.633191300 0.607663770 0.556344250 0.757619180 0.365160780 0.692971610 0.800056920 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 0.616146500 0.222995240 0.556304330 0.080727880 0.011442190 0.619624450 0.766961340 0.853988850 0.694312870 0.151242860 0.270647140 0.676489210 0.135745640 0.608999130 0.667899260 0.701810980 0.541478280 0.769748320 0.453839200 0.646222850 0.801751090 0.346554660 0.693469230 0.759185590 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 0.30161284 0.08786088 0.60818531 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34601356 0.34392872 0.53587235 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33211509 0.58859414 0.61821506 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34784545 0.83761542 0.53934725 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81519896 0.12141536 0.61664430 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84051045 0.35330986 0.53590950 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81875598 0.65404992 0.64921827 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84359841 0.85566202 0.54433065 0.96591440 0.38568918 0.65124016 0.54387411 0.21514699 0.64690033 0.56681380 0.51436935 0.69203325 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29646424 0.18559425 0.55136645 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36074514 0.43509925 0.59434365 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20023519 0.40755056 0.51291835 0.26830347 0.06955468 0.35602196 0.15124538 0.06852542 0.63744042 0.01497702 0.14399564 0.33585402 0.89680748 0.22961814 0.65874980 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38413583 0.68878386 0.56641978 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37735683 0.94551379 0.59082039 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18869645 0.85843559 0.51924234 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91748483 0.53353812 0.67996983 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78643891 0.20164612 0.55625728 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92735551 0.42720935 0.58563283 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70748548 0.43527102 0.51425223 0.75977405 0.09680554 0.35955799 0.66792691 0.09742291 0.64977934 0.50923003 0.18526082 0.33765173 0.39320318 0.15283288 0.66094369 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84616353 0.71777144 0.58464702 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88843753 0.97853329 0.59337988 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69467287 0.90522974 0.51901258 0.77718976 0.62133064 0.35950764 0.67003204 0.57828232 0.64391961 0.52115536 0.68075125 0.33394709 0.41883880 0.58647864 0.67893585 0.57367031 0.34599102 0.68774325 0.53809448 0.25817103 0.57858798 0.82614735 0.77425112 0.69793304 0.12206649 0.36655173 0.67402512 0.17818877 0.64410473 0.63319130 0.60766377 0.55634425 0.75761918 0.36516078 0.69297161 0.80005692 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 0.61614650 0.22299524 0.55630433 0.08072788 0.01144219 0.61962445 0.76696134 0.85398885 0.69431287 0.15124286 0.27064714 0.67648921 0.13574564 0.60899913 0.66789926 0.70181098 0.54147828 0.76974832 0.45383920 0.64622285 0.80175109 0.34655466 0.69346923 0.75918559 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.93901203 0.85614453 14.24837082 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37166685 3.35135150 12.55424594 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23623571 5.73544965 14.48334460 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38951738 8.16199269 12.63565478 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.94355953 1.18311012 14.44654533 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.19020279 3.44276433 12.55511627 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.97822027 6.37327172 15.20967788 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.22029286 8.33784453 12.75240428 9.41217901 3.75827879 15.25704607 5.29968337 2.09646112 15.15537392 5.52321505 5.01217954 16.21273353 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.88884242 1.80848976 12.91723675 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51521608 4.23974632 13.92409284 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95115577 3.97130307 12.01648697 2.61443487 0.67776306 8.34076855 1.47378338 0.66773362 14.93375018 0.14594088 1.40313959 7.86828051 8.73877906 2.23747263 15.43297951 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.74314245 6.71173034 13.26990135 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.67708571 9.21338893 13.84155103 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83871859 8.36487109 12.16464338 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.94026578 5.19896617 15.93011559 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.66331240 1.96490432 13.03181755 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.03644884 4.16286461 13.72001854 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89396491 4.24142011 12.04773668 7.40348147 0.94330416 8.42360953 6.50849355 0.94932001 15.22282245 4.96210037 1.80524071 7.91039668 3.83149761 1.48925249 15.48437727 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.24528821 6.99419460 13.69692330 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.65721959 9.53514151 13.90151395 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76911474 8.82084826 12.15926064 7.57318572 6.05444458 8.42242995 6.52900661 5.63496798 15.08554257 5.07830460 6.63345802 7.82360556 4.08129930 5.71483554 15.90589183 5.59002708 3.37144722 16.11222878 5.24336480 2.51570113 13.55497405 8.05024415 7.54455067 16.35095192 1.18945494 3.57179735 15.79084482 1.73632840 6.27636260 14.83420316 5.92127023 5.42119640 17.74925971 3.55824349 6.75253712 18.74347750 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 6.00392866 2.17293698 13.03291983 0.78663830 0.11149636 14.51636333 7.47351672 8.32154063 16.26613974 1.47375883 2.63727234 15.84857274 1.32274895 5.93428240 15.64733014 6.83867077 5.27633763 18.03341732 4.42235439 6.29700224 18.78316798 3.37693950 6.75738609 17.78595706 -------------------------------------------------------------------------------------------------------- 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 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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 1355 (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) : 0.4232493E+04 (-0.2386419E+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 = 46019.67859979 -Hartree energ DENC = -76124.20597238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86484285 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00646402 eigenvalues EBANDS = -1935.89760297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.49331968 eV energy without entropy = 4232.49978370 energy(sigma->0) = 4232.49547435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4663115E+04 (-0.4560272E+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 = 46019.67859979 -Hartree energ DENC = -76124.20597238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86484285 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02488697 eigenvalues EBANDS = -6599.04417888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.62190524 eV energy without entropy = -430.64679221 energy(sigma->0) = -430.63020089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5128969E+03 (-0.5106751E+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 = 46019.67859979 -Hartree energ DENC = -76124.20597238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86484285 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01218735 eigenvalues EBANDS = -7111.92839556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.51882153 eV energy without entropy = -943.53100889 energy(sigma->0) = -943.52288398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1220637E+02 (-0.1216200E+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 = 46019.67859979 -Hartree energ DENC = -76124.20597238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86484285 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01211762 eigenvalues EBANDS = -7124.13469848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.72519420 eV energy without entropy = -955.73731181 energy(sigma->0) = -955.72923340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3949601E+00 (-0.3944387E+00) number of electron 559.9999869 magnetization augmentation part 51.8858574 magnetization Broyden mixing: rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01 rms(prec ) = 0.84376E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -76124.20597238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.86484285 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01209843 eigenvalues EBANDS = -7124.52963939 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.12015429 eV energy without entropy = -956.13225272 energy(sigma->0) = -956.12418710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080582E+03 (-0.4708789E+02) number of electron 559.9999885 magnetization augmentation part 42.2433938 magnetization Broyden mixing: rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01 rms(prec ) = 0.37969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77429.38130855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.83846522 PAW double counting = 45922.56067798 -45525.92883731 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5771.55830522 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.06194128 eV energy without entropy = -848.07353709 energy(sigma->0) = -848.06580655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4675368E+00 (-0.1440002E+01) number of electron 559.9999886 magnetization augmentation part 41.5629695 magnetization Broyden mixing: rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.14901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.2793 1.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77637.85838446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.00551451 PAW double counting = 65597.97538843 -65201.01344147 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5574.11084808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59440445 eV energy without entropy = -847.60600030 energy(sigma->0) = -847.59826973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3384671E+00 (-0.9579331E-01) number of electron 559.9999886 magnetization augmentation part 41.7774822 magnetization Broyden mixing: rms(total) = 0.59264E+00 rms(broyden)= 0.59263E+00 rms(prec ) = 0.60994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5584 1.0865 1.0865 2.5020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77735.06102000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.98355000 PAW double counting = 75657.90030790 -75260.99091006 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.49523184 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.25593737 eV energy without entropy = -847.26753321 energy(sigma->0) = -847.25980265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4688496E-01 (-0.4111767E-01) number of electron 559.9999886 magnetization augmentation part 41.7022812 magnetization Broyden mixing: rms(total) = 0.85617E-01 rms(broyden)= 0.85573E-01 rms(prec ) = 0.96221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 2.5214 1.0377 1.0377 1.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77859.43727695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.90311892 PAW double counting = 83507.50635546 -83111.17269416 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5361.41592230 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20905241 eV energy without entropy = -847.22064825 energy(sigma->0) = -847.21291769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6383228E-02 (-0.7021038E-02) number of electron 559.9999886 magnetization augmentation part 41.6593583 magnetization Broyden mixing: rms(total) = 0.58805E-01 rms(broyden)= 0.58776E-01 rms(prec ) = 0.67113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 2.5548 1.6706 1.0273 1.0273 0.6549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77882.62937221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45290124 PAW double counting = 83064.04094299 -82667.67017236 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5338.81710192 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21543563 eV energy without entropy = -847.22703148 energy(sigma->0) = -847.21930092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1671726E-03 (-0.6446092E-03) number of electron 559.9999886 magnetization augmentation part 41.6727639 magnetization Broyden mixing: rms(total) = 0.33070E-01 rms(broyden)= 0.33066E-01 rms(prec ) = 0.42027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.5000 2.2680 1.0304 1.0304 1.0195 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77893.45467539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55745657 PAW double counting = 82851.36979916 -82454.91712809 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5328.17808734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21526846 eV energy without entropy = -847.22686431 energy(sigma->0) = -847.21913374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1495839E-02 (-0.7082299E-03) number of electron 559.9999886 magnetization augmentation part 41.6734048 magnetization Broyden mixing: rms(total) = 0.11711E-01 rms(broyden)= 0.11699E-01 rms(prec ) = 0.20804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 2.9616 2.5200 1.1484 1.1484 0.9023 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77910.55580205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69753732 PAW double counting = 82530.91662370 -82134.39673576 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5311.28575414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21676430 eV energy without entropy = -847.22836015 energy(sigma->0) = -847.22062958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.3414814E-02 (-0.4366471E-03) number of electron 559.9999886 magnetization augmentation part 41.6785695 magnetization Broyden mixing: rms(total) = 0.13485E-01 rms(broyden)= 0.13479E-01 rms(prec ) = 0.17618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 3.1341 2.5406 1.1480 1.1480 1.1462 1.1462 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77923.11504053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76780867 PAW double counting = 82437.39001837 -82040.82256333 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5298.84776892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22017911 eV energy without entropy = -847.23177496 energy(sigma->0) = -847.22404440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4018930E-02 (-0.2794900E-03) number of electron 559.9999886 magnetization augmentation part 41.6776998 magnetization Broyden mixing: rms(total) = 0.93925E-02 rms(broyden)= 0.93842E-02 rms(prec ) = 0.12279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6014 3.5032 2.4381 2.2364 1.1335 1.1335 0.8972 1.0309 1.0198 1.0198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77930.36842375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79430162 PAW double counting = 82486.37505475 -82089.80785085 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5291.62464645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22419805 eV energy without entropy = -847.23579389 energy(sigma->0) = -847.22806333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.4923075E-02 (-0.1210929E-03) number of electron 559.9999886 magnetization augmentation part 41.6758146 magnetization Broyden mixing: rms(total) = 0.35721E-02 rms(broyden)= 0.35659E-02 rms(prec ) = 0.53750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7166 4.8499 2.7787 2.4853 1.0794 1.0794 1.0866 1.0866 0.9202 0.9202 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77938.96038113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82723846 PAW double counting = 82586.12804318 -82189.56850461 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5283.06288365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.22912112 eV energy without entropy = -847.24071697 energy(sigma->0) = -847.23298640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2236537E-02 (-0.4123334E-04) number of electron 559.9999886 magnetization augmentation part 41.6744534 magnetization Broyden mixing: rms(total) = 0.36731E-02 rms(broyden)= 0.36717E-02 rms(prec ) = 0.43352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7154 5.3570 2.8273 2.4706 1.0207 1.0207 1.2054 1.0223 1.0223 1.1091 0.9631 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77943.09841038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83251885 PAW double counting = 82601.02428039 -82204.46898945 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5278.92812371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23135766 eV energy without entropy = -847.24295350 energy(sigma->0) = -847.23522294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1053459E-02 (-0.1902084E-04) number of electron 559.9999886 magnetization augmentation part 41.6746020 magnetization Broyden mixing: rms(total) = 0.24815E-02 rms(broyden)= 0.24799E-02 rms(prec ) = 0.29518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 5.6665 2.8275 2.4563 1.3353 1.3353 1.2754 1.0549 1.0549 0.8744 0.8744 0.9932 0.9932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77944.17356073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82768656 PAW double counting = 82585.32464347 -82188.76993090 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.84861614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23241112 eV energy without entropy = -847.24400696 energy(sigma->0) = -847.23627640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.7269193E-03 (-0.2756175E-05) number of electron 559.9999886 magnetization augmentation part 41.6748633 magnetization Broyden mixing: rms(total) = 0.13342E-02 rms(broyden)= 0.13340E-02 rms(prec ) = 0.17055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8735 6.9115 3.2401 2.5419 2.4740 0.9679 0.9679 1.1771 1.1771 0.8660 1.0432 1.0432 0.9725 0.9725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77944.84129875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82431934 PAW double counting = 82574.62999528 -82178.07595931 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5277.17756122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23313804 eV energy without entropy = -847.24473388 energy(sigma->0) = -847.23700332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5566867E-03 (-0.4013224E-05) number of electron 559.9999886 magnetization augmentation part 41.6752117 magnetization Broyden mixing: rms(total) = 0.72508E-03 rms(broyden)= 0.72439E-03 rms(prec ) = 0.87072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8624 7.1003 3.4225 2.6180 2.4780 1.2479 1.2479 0.9885 0.9885 1.0308 1.0308 0.8717 0.8717 1.0886 1.0886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77945.54357097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82160991 PAW double counting = 82567.68812470 -82171.13483923 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.47238577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23369472 eV energy without entropy = -847.24529057 energy(sigma->0) = -847.23756000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.9555807E-04 (-0.3198205E-05) number of electron 559.9999886 magnetization augmentation part 41.6749387 magnetization Broyden mixing: rms(total) = 0.67649E-03 rms(broyden)= 0.67532E-03 rms(prec ) = 0.75160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8215 7.3574 3.5580 2.8015 2.4771 1.2603 1.2603 0.9839 0.9839 1.1259 1.1259 0.9187 0.9187 0.9544 0.7982 0.7982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77945.68093603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82451324 PAW double counting = 82569.29923195 -82172.74577203 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.33819404 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23379028 eV energy without entropy = -847.24538613 energy(sigma->0) = -847.23765556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3290985E-04 (-0.3346417E-06) number of electron 559.9999886 magnetization augmentation part 41.6750821 magnetization Broyden mixing: rms(total) = 0.59001E-03 rms(broyden)= 0.58998E-03 rms(prec ) = 0.63806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 7.4080 3.7580 2.8197 2.4509 1.6339 1.2608 1.2608 1.0533 1.0533 0.8603 0.9021 0.9021 0.9731 0.9731 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77945.72955092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82421586 PAW double counting = 82568.64769359 -82172.09319772 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.29035063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23382319 eV energy without entropy = -847.24541904 energy(sigma->0) = -847.23768847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1964325E-04 (-0.2012582E-06) number of electron 559.9999886 magnetization augmentation part 41.6751114 magnetization Broyden mixing: rms(total) = 0.27731E-03 rms(broyden)= 0.27720E-03 rms(prec ) = 0.31216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9062 7.8401 4.6918 2.9340 2.4967 2.2308 1.2472 1.2472 0.9909 0.9909 0.9682 0.9682 1.0110 1.0110 1.0247 1.0247 0.8644 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77945.77141516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82483045 PAW double counting = 82570.82691659 -82174.27188876 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.24965258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23384283 eV energy without entropy = -847.24543868 energy(sigma->0) = -847.23770812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.8386261E-05 (-0.1613548E-06) number of electron 559.9999886 magnetization augmentation part 41.6751114 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46019.67859979 -Hartree energ DENC = -77945.83316415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82542458 PAW double counting = 82571.36737610 -82174.81207106 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5276.18878333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.23385122 eV energy without entropy = -847.24544707 energy(sigma->0) = -847.23771650 -------------------------------------------------------------------------------------------------------- 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 -90.3138 2 -90.3006 3 -90.2501 4 -89.9485 5 -90.0519 6 -90.2177 7 -90.4188 8 -90.1679 9 -90.2371 10 -90.1977 11 -89.9193 12 -90.4424 13 -90.2043 14 -90.3689 15 -90.4623 16 -90.2818 17 -91.1956 18 -89.9654 19 -90.4070 20 -90.1893 21 -90.4770 22 -90.2423 23 -90.1676 24 -90.6409 25 -89.9426 26 -90.5933 27 -90.1824 28 -91.1890 29 -90.7742 30 -90.7165 31 -90.4874 32 -75.4336 33 -76.3327 34 -76.1500 35 -76.0028 36 -76.4491 37 -76.1227 38 -76.1399 39 -75.9576 40 -76.0579 41 -76.2430 42 -76.0652 43 -75.6968 44 -76.1982 45 -76.3135 46 -76.1993 47 -76.7606 48 -75.4632 49 -75.9553 50 -76.0985 51 -76.2143 52 -76.4131 53 -76.1890 54 -76.1578 55 -76.2192 56 -76.0444 57 -76.3566 58 -76.0442 59 -76.3598 60 -76.1121 61 -76.0635 62 -76.4821 63 -75.4661 64 -76.5241 65 -76.1323 66 -76.9484 67 -76.5054 68 -76.4364 69 -76.1135 70 -76.6021 71 -76.0678 72 -76.3699 73 -76.0531 74 -76.5533 75 -76.2762 76 -76.7944 77 -76.2931 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.022294 0.095691 0.058111 3.65212 1.18156 7.18930 -0.085195 -0.053634 -0.086003 2.93901 0.85614 14.24837 0.013764 -0.019062 0.001942 0.98910 3.84707 3.50002 -0.006446 -0.017445 -0.035580 0.92085 3.69558 10.83033 -0.069106 0.542272 -0.610901 3.43530 3.58730 5.34971 -0.010539 0.014091 -0.086229 3.37167 3.35135 12.55425 -0.022941 0.003874 0.019340 1.26609 6.12413 8.94221 -0.114880 -0.222824 0.244167 3.70954 6.05660 7.17783 -0.034625 0.002352 0.037709 3.23624 5.73545 14.48334 -0.034824 -0.005701 0.004610 1.11662 8.70475 3.42756 0.001345 -0.009622 -0.043574 0.87078 8.50959 10.85368 0.418327 -0.285426 -0.037745 3.51474 8.46827 5.34655 -0.020704 -0.033125 -0.095203 3.38952 8.16199 12.63565 -0.006251 0.015714 -0.006534 6.09869 1.66134 9.05363 0.036525 -0.040502 -0.235128 8.48284 0.93746 7.21389 0.066981 -0.037768 -0.120727 7.94356 1.18311 14.44655 -0.014806 -0.010366 -0.000268 5.82459 3.56938 3.47336 0.044094 -0.007469 -0.015854 5.85726 4.11193 10.79327 -0.244792 0.868615 -0.177160 8.26296 3.36034 5.36980 0.009736 0.069286 -0.090433 8.19020 3.44276 12.55512 -0.004049 0.017553 -0.006732 6.17059 6.58832 9.01652 -0.059729 -0.084291 0.101788 8.54518 5.86533 7.14066 0.077796 0.016214 0.014499 7.97822 6.37327 15.20968 -0.003431 0.015776 0.000827 5.89578 8.44666 3.45139 0.049511 -0.008952 0.000726 5.76001 8.98597 10.84576 0.407958 -0.656572 0.578344 8.36136 8.25931 5.29831 0.011350 0.002147 -0.109884 8.22029 8.33784 12.75240 -0.004490 -0.033596 0.017509 9.41218 3.75828 15.25705 -0.005014 0.024384 0.006194 5.29968 2.09646 15.15537 0.000024 -0.006363 -0.009224 5.52322 5.01218 16.21273 0.022592 0.006026 0.002521 0.70693 0.14143 2.41478 -0.016791 -0.014976 0.022760 0.80354 0.27316 10.26625 -0.095552 -0.028063 0.010052 2.94701 2.33916 6.28181 0.005673 0.006170 0.038089 2.88884 1.80849 12.91724 -0.013537 0.007459 -0.008718 1.51405 2.61122 2.51433 0.000800 0.037628 0.011971 1.53129 2.68814 9.71572 -0.027781 -0.182576 -0.068767 4.08418 4.76374 6.26957 0.021637 -0.069227 -0.006256 3.51522 4.23975 13.92409 0.022097 -0.027533 -0.010357 4.54227 3.00340 4.30632 0.032640 -0.020763 0.012362 4.37915 3.64663 11.25426 -0.457483 -0.662818 1.090526 2.17960 4.23687 4.54798 -0.037295 0.019562 0.021410 1.95116 3.97130 12.01649 0.025067 0.001805 0.010417 2.61443 0.67776 8.34077 0.024720 -0.005713 -0.010155 1.47378 0.66773 14.93375 0.005431 0.004208 0.014161 0.14594 1.40314 7.86828 -0.033760 0.024127 -0.016128 8.73878 2.23747 15.43298 0.017613 -0.005150 0.001486 0.50429 5.06347 2.56386 -0.008620 -0.017716 0.024144 0.70026 5.12930 10.09721 -0.306536 0.184103 -0.510781 3.01379 7.22496 6.27768 -0.011969 0.051459 -0.008116 3.74314 6.71173 13.26990 -0.013871 -0.002670 -0.039589 1.62502 7.42434 2.49227 0.003486 0.007021 0.024790 1.41301 7.57706 9.64875 -0.049574 0.133950 -0.005845 4.11910 9.66193 6.27926 0.021251 -0.022133 0.027618 3.67709 9.21339 13.84155 -0.006694 0.020740 0.007038 4.65353 7.88023 4.34164 0.015695 0.004685 0.032606 4.29534 8.47306 11.32413 0.160539 -0.060209 0.003310 2.28489 9.10392 4.49575 -0.011353 0.026000 0.035698 1.83872 8.36487 12.16464 -0.011555 0.031649 -0.001307 2.70938 5.61923 8.39061 0.073450 0.017997 -0.073950 0.28934 6.25201 7.65414 -0.020601 0.063759 -0.087190 8.94027 5.19897 15.93012 -0.007797 -0.025319 -0.002042 5.44646 9.61874 2.44216 0.012625 -0.010791 0.014747 5.61774 0.77526 10.33697 0.068484 -0.056392 0.260080 7.97477 1.89250 6.00260 -0.025422 0.022749 0.043269 7.66331 1.96490 13.03182 -0.004335 -0.007650 0.003730 6.34807 2.30089 2.53032 -0.009200 0.026358 0.007371 6.42912 3.15709 9.60395 0.086484 -0.052665 0.208381 8.57548 4.32833 6.63677 -0.011481 -0.089003 -0.032541 9.03645 4.16286 13.72002 0.000925 -0.005832 -0.003373 9.51132 3.20221 4.34874 0.052211 -0.032696 0.004765 9.23204 3.17467 11.40587 1.105806 -0.330439 -1.758894 6.98899 3.94268 4.55149 -0.044384 0.012682 0.015271 6.89396 4.24142 12.04774 0.006385 -0.008946 0.001129 7.40348 0.94330 8.42361 -0.098408 0.025859 0.087528 6.50849 0.94932 15.22282 -0.007957 0.019346 -0.004878 4.96210 1.80524 7.91040 0.078866 0.018241 0.097799 3.83150 1.48925 15.48438 -0.002400 0.002715 -0.014014 5.40975 4.75821 2.47045 -0.007675 -0.002463 -0.007730 5.73783 5.63544 10.25661 -0.198327 0.059998 -0.332361 8.05979 6.77225 5.88408 -0.033002 0.041342 0.007715 8.24529 6.99419 13.69692 0.005992 0.014565 -0.004707 6.38818 7.16377 2.51243 0.009300 0.017898 0.014497 6.32809 8.08806 9.62085 -0.014890 0.131389 -0.043224 8.67768 9.19784 6.59030 0.012541 -0.019826 0.023560 8.65722 9.53514 13.90151 -0.001799 0.010201 -0.001412 9.60864 8.12604 4.27782 0.060509 -0.026280 0.024051 9.13650 8.06737 11.37972 -0.623232 0.496313 1.531105 7.09137 8.85605 4.48321 -0.050686 0.037194 0.003525 6.76911 8.82085 12.15926 0.007315 0.003081 0.006001 7.57319 6.05444 8.42243 -0.026349 -0.005057 0.000238 6.52901 5.63497 15.08554 -0.025317 0.000768 -0.000242 5.07830 6.63346 7.82361 0.013506 0.023197 -0.041953 4.08130 5.71484 15.90589 0.001830 0.020409 -0.015770 5.59003 3.37145 16.11223 0.001726 0.032764 -0.006490 5.24336 2.51570 13.55497 -0.010368 -0.014956 0.000260 8.05024 7.54455 16.35095 -0.012978 -0.013369 -0.013842 1.18945 3.57180 15.79084 0.002118 0.004196 0.004791 1.73633 6.27636 14.83420 -0.009345 -0.033525 -0.008112 5.92127 5.42120 17.74926 -0.006899 -0.000623 -0.010762 3.55824 6.75254 18.74348 -0.041064 0.035378 0.081056 1.01464 1.08523 2.51103 0.003151 -0.016215 -0.013555 1.95568 2.89529 1.69761 0.007407 -0.015230 -0.005397 0.94436 5.95778 2.56480 0.010873 0.012320 -0.012018 2.05618 7.67303 1.65822 0.000138 -0.016206 0.000796 5.78160 0.81113 2.52924 0.002306 -0.015340 -0.027676 6.72430 2.56641 1.67514 0.000408 -0.011956 0.004022 5.78424 5.68039 2.53562 0.013039 0.019855 -0.010743 6.77779 7.41649 1.65929 0.004087 -0.018321 0.004876 6.00393 2.17294 13.03292 -0.001003 -0.005582 -0.016242 0.78664 0.11150 14.51636 0.004532 -0.001585 -0.002804 7.47352 8.32154 16.26614 -0.006044 -0.019457 -0.013667 1.47376 2.63727 15.84857 0.011276 -0.008960 0.004374 1.32275 5.93428 15.64733 0.033397 0.013342 0.020879 6.83867 5.27634 18.03342 -0.014471 0.017375 0.029740 4.42235 6.29700 18.78317 -0.041474 0.047156 -0.003998 3.37694 6.75739 17.78596 -0.028530 0.013943 0.040505 ----------------------------------------------------------------------------------- total drift: 0.065613 0.023123 -0.003347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.2338512198 eV energy without entropy= -847.2454470671 energy(sigma->0) = -847.23771650 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.530 2.153 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.972 0.493 2.089 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 0.982 0.513 2.118 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.621 0.953 0.478 2.051 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 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 0.468 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 0.602 0.902 0.441 1.944 29 0.624 0.960 0.477 2.061 30 0.627 0.973 0.490 2.090 31 0.625 0.971 0.491 2.088 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 2.977 0.006 4.220 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 3.001 0.006 4.242 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.962 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 2.990 0.006 4.229 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 2.989 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 2.992 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 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.954 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.244 2.968 0.008 4.219 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 2.975 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 1.239 2.961 0.006 4.206 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.240 2.983 0.006 4.230 93 1.231 3.007 0.005 4.242 94 1.239 2.973 0.006 4.218 95 1.233 2.988 0.005 4.225 96 1.243 2.986 0.010 4.240 97 1.243 2.956 0.011 4.209 98 1.245 2.959 0.011 4.215 99 1.244 2.960 0.011 4.214 100 1.240 2.965 0.010 4.215 101 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 0.153 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 0.152 0.006 0.000 0.158 116 0.154 0.006 0.000 0.161 117 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 108.14 239.33 16.13 363.59 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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): 1059.567 User time (sec): 872.230 System time (sec): 187.337 Elapsed time (sec): 1061.854 Maximum memory used (kb): 941828. Average memory used (kb): N/A Minor page faults: 303478 Major page faults: 0 Voluntary context switches: 23177