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 07:34:52 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 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.348 0.838 0.539- 51 1.62 57 1.63 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 1.68 86 1.72 29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.567 0.514 0.694- 92 1.63 100 1.63 95 1.64 94 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 0.298 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 0.382 0.688 0.566- 14 1.62 10 1.64 52 0.167 0.762 0.106- 105 0.97 11 1.67 53 0.145 0.778 0.412- 12 1.62 8 1.62 54 0.423 0.992 0.268- 2 1.63 13 1.63 55 0.378 0.945 0.591- 3 1.62 14 1.63 56 0.478 0.809 0.185- 13 1.63 25 1.63 57 0.441 0.870 0.483- 26 1.62 14 1.63 58 0.234 0.934 0.192- 13 1.62 11 1.63 59 0.188 0.861 0.519- 12 1.64 14 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 0.926 0.427 0.586- 21 1.61 29 1.63 71 0.976 0.329 0.186- 20 1.62 4 1.62 72 0.947 0.326 0.487- 21 1.57 5 1.63 73 0.717 0.405 0.194- 20 1.62 18 1.63 74 0.707 0.435 0.514- 21 1.60 19 1.63 75 0.760 0.097 0.360- 15 1.62 16 1.62 76 0.668 0.099 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 0.844 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 0.887 0.978 0.594- 17 1.66 28 1.72 87 0.986 0.834 0.183- 27 1.62 11 1.62 88 0.938 0.828 0.486- 12 1.63 28 1.68 89 0.728 0.909 0.191- 27 1.62 25 1.63 90 0.694 0.905 0.519- 28 1.64 26 1.66 91 0.777 0.621 0.360- 22 1.61 23 1.62 92 0.668 0.580 0.646- 31 1.63 24 1.63 93 0.521 0.681 0.334- 22 1.62 9 1.62 94 0.417 0.587 0.680- 31 1.65 10 1.66 95 0.571 0.347 0.689- 30 1.62 31 1.64 96 0.539 0.261 0.579- 110 0.98 30 1.65 97 0.827 0.776 0.698- 112 0.97 24 1.64 98 0.121 0.367 0.674- 113 0.98 29 1.62 99 0.177 0.642 0.632- 114 0.97 10 1.63 100 0.610 0.551 0.759- 115 0.97 31 1.63 101 0.362 0.695 0.799- 117 0.97 116 0.99 102 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 0.082 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 0.131 0.609 0.666- 99 0.97 115 0.706 0.539 0.770- 100 0.97 116 0.451 0.645 0.801- 101 0.99 117 0.343 0.696 0.758- 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 0.302195320 0.087498760 0.608441970 0.101505090 0.394800890 0.149396730 0.094500930 0.379254990 0.462287630 0.352544350 0.368142890 0.228349920 0.346170890 0.344283990 0.536109310 0.129931190 0.628481880 0.381694370 0.380687870 0.621551870 0.306382490 0.332034160 0.588396490 0.618605010 0.114591750 0.893315570 0.146303740 0.089363040 0.873287100 0.463284370 0.360695780 0.869046620 0.228215260 0.347568790 0.837652200 0.539400870 0.625871170 0.170492830 0.386450170 0.870542010 0.096205750 0.307921610 0.814630080 0.121149420 0.616711840 0.597741670 0.366303200 0.148258790 0.601094730 0.421982620 0.460705990 0.847977380 0.344851180 0.229207620 0.840137520 0.352592910 0.535863660 0.633249870 0.676118660 0.384866170 0.876939460 0.601922530 0.304795670 0.817859020 0.654917920 0.649630180 0.605048260 0.866828810 0.147321180 0.591114920 0.922174830 0.462946460 0.858074970 0.847602800 0.226156010 0.843089130 0.855244040 0.544366430 0.965298680 0.385727140 0.651307240 0.543227050 0.216113390 0.647555550 0.566733760 0.514259380 0.693860180 0.072547710 0.014514230 0.103073870 0.082462280 0.028032950 0.438210170 0.302433900 0.240054190 0.268136210 0.297797230 0.185542350 0.551731270 0.155377600 0.267973470 0.107323060 0.157147340 0.275867080 0.414711210 0.419133920 0.488873600 0.267613630 0.360970800 0.434781810 0.594765090 0.466145670 0.308220310 0.183813540 0.449404890 0.374230920 0.480382830 0.223678930 0.434804240 0.194128540 0.200175390 0.407120280 0.513035910 0.268303470 0.069554680 0.356021960 0.151849680 0.068146820 0.637728490 0.014977020 0.143995640 0.335854020 0.897163120 0.229186880 0.658635840 0.051752090 0.519632810 0.109437080 0.071863500 0.526388760 0.430994670 0.309286780 0.741453380 0.267959750 0.382437430 0.688348260 0.566256150 0.166765770 0.761914780 0.106381600 0.145008760 0.777587070 0.411852740 0.422718310 0.991544910 0.268027310 0.377913530 0.945250850 0.591006980 0.477563390 0.808700190 0.185321140 0.440804600 0.869538620 0.483365540 0.234484590 0.934279950 0.191899200 0.188492250 0.861125520 0.519366880 0.278047300 0.576667420 0.358149440 0.029693650 0.641605210 0.326713360 0.916664930 0.533793610 0.679884910 0.558936860 0.987112910 0.104242560 0.576514180 0.079560130 0.441229100 0.818402230 0.194216080 0.256218100 0.786067280 0.200773450 0.556176760 0.651463830 0.236125840 0.108005680 0.659781030 0.323992910 0.409940360 0.880049050 0.444190060 0.283287380 0.926068090 0.426957020 0.585756150 0.976088160 0.328623690 0.185624160 0.947427580 0.325797120 0.486854530 0.717237120 0.404613360 0.194278260 0.707420380 0.434976890 0.514240910 0.759774050 0.096805540 0.359557990 0.667572800 0.098803160 0.650260120 0.509230030 0.185260820 0.337651730 0.393373500 0.152021690 0.661349440 0.555169270 0.488305960 0.105449850 0.588838090 0.578330570 0.437799000 0.827126940 0.694994720 0.251159150 0.843758940 0.717382510 0.584763340 0.655579720 0.735173520 0.107241830 0.649412750 0.830028500 0.410661540 0.890537430 0.943917800 0.281303810 0.887432470 0.977971050 0.593617450 0.986075910 0.833925820 0.182596780 0.937623570 0.827905250 0.485738310 0.727744020 0.908842650 0.191363940 0.694483850 0.905245260 0.519000300 0.777189760 0.621330640 0.359507640 0.668280730 0.580454380 0.645924730 0.521155360 0.680751250 0.333947090 0.417485260 0.587463140 0.679691430 0.570856210 0.346532150 0.688740180 0.538926140 0.260883170 0.579484270 0.826936600 0.775804000 0.697950100 0.121315620 0.367012530 0.674319700 0.177022170 0.642347050 0.631927120 0.609984220 0.550731380 0.759423830 0.362114970 0.694595440 0.798843460 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 0.615649860 0.223473860 0.557070460 0.081544700 0.011248070 0.619727470 0.766673500 0.854744930 0.694355420 0.150838660 0.271137260 0.676649240 0.130551570 0.609374280 0.665969980 0.705853500 0.538966700 0.769646210 0.450907510 0.644863050 0.801019780 0.342903850 0.695977140 0.758173270 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 0.30219532 0.08749876 0.60844197 0.10150509 0.39480089 0.14939673 0.09450093 0.37925499 0.46228763 0.35254435 0.36814289 0.22834992 0.34617089 0.34428399 0.53610931 0.12993119 0.62848188 0.38169437 0.38068787 0.62155187 0.30638249 0.33203416 0.58839649 0.61860501 0.11459175 0.89331557 0.14630374 0.08936304 0.87328710 0.46328437 0.36069578 0.86904662 0.22821526 0.34756879 0.83765220 0.53940087 0.62587117 0.17049283 0.38645017 0.87054201 0.09620575 0.30792161 0.81463008 0.12114942 0.61671184 0.59774167 0.36630320 0.14825879 0.60109473 0.42198262 0.46070599 0.84797738 0.34485118 0.22920762 0.84013752 0.35259291 0.53586366 0.63324987 0.67611866 0.38486617 0.87693946 0.60192253 0.30479567 0.81785902 0.65491792 0.64963018 0.60504826 0.86682881 0.14732118 0.59111492 0.92217483 0.46294646 0.85807497 0.84760280 0.22615601 0.84308913 0.85524404 0.54436643 0.96529868 0.38572714 0.65130724 0.54322705 0.21611339 0.64755555 0.56673376 0.51425938 0.69386018 0.07254771 0.01451423 0.10307387 0.08246228 0.02803295 0.43821017 0.30243390 0.24005419 0.26813621 0.29779723 0.18554235 0.55173127 0.15537760 0.26797347 0.10732306 0.15714734 0.27586708 0.41471121 0.41913392 0.48887360 0.26761363 0.36097080 0.43478181 0.59476509 0.46614567 0.30822031 0.18381354 0.44940489 0.37423092 0.48038283 0.22367893 0.43480424 0.19412854 0.20017539 0.40712028 0.51303591 0.26830347 0.06955468 0.35602196 0.15184968 0.06814682 0.63772849 0.01497702 0.14399564 0.33585402 0.89716312 0.22918688 0.65863584 0.05175209 0.51963281 0.10943708 0.07186350 0.52638876 0.43099467 0.30928678 0.74145338 0.26795975 0.38243743 0.68834826 0.56625615 0.16676577 0.76191478 0.10638160 0.14500876 0.77758707 0.41185274 0.42271831 0.99154491 0.26802731 0.37791353 0.94525085 0.59100698 0.47756339 0.80870019 0.18532114 0.44080460 0.86953862 0.48336554 0.23448459 0.93427995 0.19189920 0.18849225 0.86112552 0.51936688 0.27804730 0.57666742 0.35814944 0.02969365 0.64160521 0.32671336 0.91666493 0.53379361 0.67988491 0.55893686 0.98711291 0.10424256 0.57651418 0.07956013 0.44122910 0.81840223 0.19421608 0.25621810 0.78606728 0.20077345 0.55617676 0.65146383 0.23612584 0.10800568 0.65978103 0.32399291 0.40994036 0.88004905 0.44419006 0.28328738 0.92606809 0.42695702 0.58575615 0.97608816 0.32862369 0.18562416 0.94742758 0.32579712 0.48685453 0.71723712 0.40461336 0.19427826 0.70742038 0.43497689 0.51424091 0.75977405 0.09680554 0.35955799 0.66757280 0.09880316 0.65026012 0.50923003 0.18526082 0.33765173 0.39337350 0.15202169 0.66134944 0.55516927 0.48830596 0.10544985 0.58883809 0.57833057 0.43779900 0.82712694 0.69499472 0.25115915 0.84375894 0.71738251 0.58476334 0.65557972 0.73517352 0.10724183 0.64941275 0.83002850 0.41066154 0.89053743 0.94391780 0.28130381 0.88743247 0.97797105 0.59361745 0.98607591 0.83392582 0.18259678 0.93762357 0.82790525 0.48573831 0.72774402 0.90884265 0.19136394 0.69448385 0.90524526 0.51900030 0.77718976 0.62133064 0.35950764 0.66828073 0.58045438 0.64592473 0.52115536 0.68075125 0.33394709 0.41748526 0.58746314 0.67969143 0.57085621 0.34653215 0.68874018 0.53892614 0.26088317 0.57948427 0.82693660 0.77580400 0.69795010 0.12131562 0.36701253 0.67431970 0.17702217 0.64234705 0.63192712 0.60998422 0.55073138 0.75942383 0.36211497 0.69459544 0.79884346 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 0.61564986 0.22347386 0.55707046 0.08154470 0.01124807 0.61972747 0.76667350 0.85474493 0.69435542 0.15083866 0.27113726 0.67664924 0.13055157 0.60937428 0.66596998 0.70585350 0.53896670 0.76964621 0.45090751 0.64486305 0.80101978 0.34290385 0.69597714 0.75817327 position of ions in cartesian coordinates (Angst): 1.25824390 1.24101145 9.03690520 3.65212271 1.18155697 7.18929855 2.94468790 0.85261592 14.25438377 0.98909808 3.84706621 3.50001878 0.92084730 3.69558198 10.83032666 3.43530496 3.58730213 5.34970885 3.37319993 3.35481337 12.55979736 1.26609109 6.12412855 8.94221356 3.70954443 6.05660032 7.17783093 3.23544711 5.73352369 14.49248022 1.11661868 8.70475278 3.42755720 0.87078206 8.50958895 10.85367797 3.51473510 8.46826836 5.34655408 3.38682151 8.16235109 12.63691097 6.09868896 1.66133669 9.05363092 8.48283992 0.93745961 7.21388894 7.93801618 1.18051872 14.44812764 5.82458611 3.56937560 3.47335949 5.85725940 4.11193368 10.79327251 8.26296294 3.36034025 5.36980277 8.18656884 3.43577814 12.55404235 6.17058937 6.58831658 9.01652147 8.54517872 5.86532575 7.14065542 7.96948001 6.38172979 15.21932798 5.89578386 8.44665731 3.45139346 5.76001294 8.98596664 10.84576152 8.36135709 8.25931292 5.29831063 8.21533027 8.33377160 12.75324252 9.40617923 3.75864868 15.25861760 5.29337821 2.10587803 15.17072421 5.52243511 5.01110796 16.25553426 0.70692810 0.14143130 2.41478164 0.80353884 0.27316204 10.26624764 2.94701270 2.33916484 6.28180932 2.90183150 1.80798403 12.92578364 1.51404906 2.61121924 2.51433031 1.53129397 2.68813710 9.71572152 4.08417504 4.76374080 6.26956649 3.51741499 4.23665309 13.93396620 4.54227258 3.00339733 4.30632479 4.37914506 3.64662584 11.25425522 2.17959907 4.23687165 4.54798131 1.95057306 3.96711029 12.01924113 2.61443487 0.67776306 8.34076855 1.47967187 0.66404442 14.94049899 0.14594088 1.40313959 7.86828051 8.74224453 2.23327030 15.43030970 0.50428893 5.06346838 2.56385689 0.70026094 5.12930052 10.09720521 3.01378936 7.22495900 6.27767528 3.72659270 6.70748572 13.26606788 1.62501903 7.42434143 2.49227408 1.41301176 7.57705724 9.64875420 4.11910248 9.66193090 6.27925805 3.68251037 9.21082676 13.84592241 4.65353049 7.88023344 4.34164437 4.29534108 8.47306257 11.32413319 2.28489288 9.10392280 4.49575305 1.83672880 8.39108263 12.16756107 2.70938187 5.61923187 8.39061047 0.28934443 6.25200648 7.65413605 8.93227641 5.20145575 15.92812611 5.44645962 9.61874407 2.44216134 5.61773865 0.77525937 10.33697416 7.97477322 1.89250363 6.00259566 7.65969112 1.95640074 13.02993116 6.34807203 2.30088575 2.53032251 6.42911749 3.15709059 9.60395157 8.57547956 4.32833009 6.63676609 9.02390381 4.16040583 13.72290764 9.51131538 3.20221439 4.34874342 9.23203752 3.17467139 11.40587214 6.98898801 3.94268206 4.55148891 6.89333056 4.23855401 12.04747148 7.40348147 0.94330416 8.42360953 6.50504299 0.96276961 15.23408601 4.96210037 1.80524071 7.91039668 3.83315726 1.48134799 15.49388305 5.40974702 4.75820953 2.47044534 5.73782678 5.63543814 10.25661488 8.05978958 6.77225095 5.88407620 8.22185711 6.99040474 13.69964841 6.38817858 7.16376603 2.51242728 6.32808565 8.08806331 9.62084715 8.67768169 9.19783710 6.59029564 8.64742597 9.52966286 13.90707966 9.60863921 8.12604005 4.27781893 9.13650411 8.06737369 11.37972169 7.09137061 8.85605361 4.48321315 6.76727287 8.82099949 12.15897295 7.57318572 6.05444458 8.42242995 6.51194128 5.65613322 15.13251788 5.07830460 6.63345802 7.82360556 4.06810997 5.72442882 15.92359332 5.56260558 3.37672016 16.13558454 5.25146876 2.54212909 13.57597204 8.05793485 7.55968243 16.35135160 1.18213822 3.57628754 15.79774615 1.72496067 6.25923521 14.80458635 5.94388143 5.36650280 17.79153847 3.52856414 6.76836024 18.71504895 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 5.99908924 2.17760080 13.05086847 0.79459765 0.10960479 14.51877685 7.47071192 8.32890812 16.26713659 1.46982017 2.64204823 15.85232187 1.27213627 5.93793798 15.60213158 6.87806238 5.25186399 18.03102512 4.39378707 6.28375192 18.76603508 3.34136484 6.78182396 17.76224075 -------------------------------------------------------------------------------------------------------- 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 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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 1347 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) : 0.4231311E+04 (-0.2386340E+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 = 45857.21449123 -Hartree energ DENC = -75962.81376626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78929247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00900631 eigenvalues EBANDS = -1935.93003067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.31089686 eV energy without entropy = 4231.31990317 energy(sigma->0) = 4231.31389896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4662047E+04 (-0.4558957E+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 = 45857.21449123 -Hartree energ DENC = -75962.81376626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78929247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01707173 eigenvalues EBANDS = -6598.00325991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.73625434 eV energy without entropy = -430.75332606 energy(sigma->0) = -430.74194491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5127520E+03 (-0.5105442E+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 = 45857.21449123 -Hartree energ DENC = -75962.81376626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78929247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01178115 eigenvalues EBANDS = -7110.74994871 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.48823372 eV energy without entropy = -943.50001487 energy(sigma->0) = -943.49216077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1221763E+02 (-0.1217278E+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 = 45857.21449123 -Hartree energ DENC = -75962.81376626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78929247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01174909 eigenvalues EBANDS = -7122.96754581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.70586287 eV energy without entropy = -955.71761197 energy(sigma->0) = -955.70977924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.3960650E+00 (-0.3955466E+00) number of electron 559.9999854 magnetization augmentation part 51.8876885 magnetization Broyden mixing: rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01 rms(prec ) = 0.84370E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -75962.81376626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.78929247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01174276 eigenvalues EBANDS = -7123.36360449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -956.10192789 eV energy without entropy = -956.11367065 energy(sigma->0) = -956.10584214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080801E+03 (-0.4711482E+02) number of electron 559.9999883 magnetization augmentation part 42.2426562 magnetization Broyden mixing: rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+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 = 45857.21449123 -Hartree energ DENC = -77268.26767075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77078249 PAW double counting = 45916.63831536 -45520.00915482 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -5770.09731636 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -848.02178605 eV energy without entropy = -848.03338186 energy(sigma->0) = -848.02565132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4647176E+00 (-0.1440012E+01) number of electron 559.9999885 magnetization augmentation part 41.5641486 magnetization Broyden mixing: rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01 rms(prec ) = 0.14903E+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 = 45857.21449123 -Hartree energ DENC = -77476.59306349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.92092472 PAW double counting = 65577.85321175 -65180.89160659 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5572.78979289 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.55706844 eV energy without entropy = -847.56866428 energy(sigma->0) = -847.56093372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3377721E+00 (-0.9625305E-01) number of electron 559.9999884 magnetization augmentation part 41.7777841 magnetization Broyden mixing: rms(total) = 0.59253E+00 rms(broyden)= 0.59251E+00 rms(prec ) = 0.60984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 1.0863 1.0863 2.4992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77573.89223009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.89953724 PAW double counting = 75636.15987146 -75239.25250557 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.07722748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.21929637 eV energy without entropy = -847.23089221 energy(sigma->0) = -847.22316165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.4608665E-01 (-0.4120167E-01) number of electron 559.9999884 magnetization augmentation part 41.7026883 magnetization Broyden mixing: rms(total) = 0.85659E-01 rms(broyden)= 0.85614E-01 rms(prec ) = 0.96281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 2.5226 1.0365 1.0365 1.4002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77698.12538728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.80664153 PAW double counting = 83467.27627192 -83070.94382711 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5360.13016684 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17320971 eV energy without entropy = -847.18480556 energy(sigma->0) = -847.17707499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.6411814E-02 (-0.7061415E-02) number of electron 559.9999885 magnetization augmentation part 41.6602250 magnetization Broyden mixing: rms(total) = 0.59236E-01 rms(broyden)= 0.59208E-01 rms(prec ) = 0.67515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.5550 1.6558 1.0256 1.0256 0.6563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77721.36877974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36349511 PAW double counting = 83043.48003850 -82647.11125213 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5337.48638134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17962153 eV energy without entropy = -847.19121737 energy(sigma->0) = -847.18348681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2275387E-03 (-0.6496755E-03) number of electron 559.9999885 magnetization augmentation part 41.6733620 magnetization Broyden mixing: rms(total) = 0.33395E-01 rms(broyden)= 0.33392E-01 rms(prec ) = 0.42323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 2.5024 2.2638 1.0296 1.0296 1.0178 1.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77732.17105556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46830527 PAW double counting = 82829.19508863 -82432.74473625 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5326.87025415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17939399 eV energy without entropy = -847.19098983 energy(sigma->0) = -847.18325927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1321779E-02 (-0.7011365E-03) number of electron 559.9999885 magnetization augmentation part 41.6739200 magnetization Broyden mixing: rms(total) = 0.11685E-01 rms(broyden)= 0.11673E-01 rms(prec ) = 0.20815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 2.9636 2.5198 1.1499 1.1499 0.9080 0.9277 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77749.37127325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61023003 PAW double counting = 82504.19485313 -82107.67662808 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5309.88115567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18071577 eV energy without entropy = -847.19231161 energy(sigma->0) = -847.18458105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3362595E-02 (-0.4470033E-03) number of electron 559.9999885 magnetization augmentation part 41.6789886 magnetization Broyden mixing: rms(total) = 0.13462E-01 rms(broyden)= 0.13456E-01 rms(prec ) = 0.17579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 3.1374 2.5404 1.1441 1.1441 1.1503 1.1503 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77762.06183498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68142855 PAW double counting = 82409.19442709 -82012.62830985 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5297.31304724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18407836 eV energy without entropy = -847.19567421 energy(sigma->0) = -847.18794364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3950450E-02 (-0.2830725E-03) number of electron 559.9999885 magnetization augmentation part 41.6782613 magnetization Broyden mixing: rms(total) = 0.94051E-02 rms(broyden)= 0.93967E-02 rms(prec ) = 0.12275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6012 3.4761 2.4420 2.2209 1.1509 1.1509 0.8968 1.0317 1.0209 1.0209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77769.29183005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70721156 PAW double counting = 82458.02074181 -82061.45500575 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5290.11240445 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18802881 eV energy without entropy = -847.19962466 energy(sigma->0) = -847.19189409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4885204E-02 (-0.1254076E-03) number of electron 559.9999885 magnetization augmentation part 41.6761036 magnetization Broyden mixing: rms(total) = 0.37448E-02 rms(broyden)= 0.37385E-02 rms(prec ) = 0.54904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 4.8490 2.7732 2.4845 1.0839 1.0839 1.0849 1.0849 0.9247 0.9247 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77777.89012151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74164381 PAW double counting = 82558.19018734 -82161.63302088 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.54486083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19291402 eV energy without entropy = -847.20450986 energy(sigma->0) = -847.19677930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2197193E-02 (-0.3955633E-04) number of electron 559.9999885 magnetization augmentation part 41.6749325 magnetization Broyden mixing: rms(total) = 0.37483E-02 rms(broyden)= 0.37470E-02 rms(prec ) = 0.44047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 5.3493 2.8308 2.4701 1.0309 1.0309 1.2297 1.0285 1.0285 1.1092 0.9488 0.8561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77781.99287237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74596214 PAW double counting = 82572.15895049 -82175.60540455 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.44500499 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19511121 eV energy without entropy = -847.20670705 energy(sigma->0) = -847.19897649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1053984E-02 (-0.2249074E-04) number of electron 559.9999885 magnetization augmentation part 41.6751619 magnetization Broyden mixing: rms(total) = 0.26177E-02 rms(broyden)= 0.26158E-02 rms(prec ) = 0.30770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7242 5.6601 2.8318 2.4609 1.3241 1.3241 1.2508 1.0578 1.0578 0.8654 0.8654 0.9958 0.9958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77783.05948915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74064421 PAW double counting = 82556.68194220 -82160.12897894 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.37354158 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19616519 eV energy without entropy = -847.20776104 energy(sigma->0) = -847.20003048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2454 total energy-change (2. order) :-0.7006955E-03 (-0.2976409E-05) number of electron 559.9999885 magnetization augmentation part 41.6754121 magnetization Broyden mixing: rms(total) = 0.13713E-02 rms(broyden)= 0.13711E-02 rms(prec ) = 0.17421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8738 6.9008 3.2454 2.5344 2.4970 0.9668 0.9668 1.1745 1.1745 1.0498 1.0498 0.8677 0.9663 0.9663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77783.72879851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73790716 PAW double counting = 82546.72893155 -82150.17682507 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.70133908 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19686589 eV energy without entropy = -847.20846173 energy(sigma->0) = -847.20073117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.5715904E-03 (-0.4201702E-05) number of electron 559.9999885 magnetization augmentation part 41.6757005 magnetization Broyden mixing: rms(total) = 0.73268E-03 rms(broyden)= 0.73192E-03 rms(prec ) = 0.87412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8571 7.1169 3.4006 2.6016 2.4853 1.2374 1.2374 0.9854 0.9854 1.0239 1.0239 0.8660 0.8660 1.0849 1.0849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77784.45321161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73536357 PAW double counting = 82538.90570929 -82142.35445517 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.97410163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19743748 eV energy without entropy = -847.20903332 energy(sigma->0) = -847.20130276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.8755393E-04 (-0.3100296E-05) number of electron 559.9999885 magnetization augmentation part 41.6754737 magnetization Broyden mixing: rms(total) = 0.66898E-03 rms(broyden)= 0.66785E-03 rms(prec ) = 0.74805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8117 7.3309 3.5230 2.7938 2.4801 1.2587 1.2587 0.9815 0.9815 1.1232 1.1232 0.9354 0.9354 0.9385 0.8508 0.6615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77784.57900140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73778476 PAW double counting = 82540.87643947 -82144.32480026 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.85120567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19752503 eV energy without entropy = -847.20912088 energy(sigma->0) = -847.20139032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3616824E-04 (-0.3089065E-06) number of electron 559.9999885 magnetization augmentation part 41.6755980 magnetization Broyden mixing: rms(total) = 0.57524E-03 rms(broyden)= 0.57520E-03 rms(prec ) = 0.62603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8214 7.4368 3.7452 2.8031 2.4482 1.6308 1.2260 1.2260 1.0514 1.0514 0.8655 0.8910 0.8910 0.9527 0.9527 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77784.62319568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73765432 PAW double counting = 82540.20840538 -82143.65575135 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.80793194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19756120 eV energy without entropy = -847.20915705 energy(sigma->0) = -847.20142648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2183950E-04 (-0.2209133E-06) number of electron 559.9999885 magnetization augmentation part 41.6756442 magnetization Broyden mixing: rms(total) = 0.25981E-03 rms(broyden)= 0.25969E-03 rms(prec ) = 0.29665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8984 7.7973 4.6716 2.9210 2.4988 2.2142 0.9840 0.9840 1.2294 1.2294 0.9839 0.9839 1.0140 1.0140 1.0264 1.0264 0.8469 0.8469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77784.66936044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73815780 PAW double counting = 82542.51752598 -82145.96429188 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.76287256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19758304 eV energy without entropy = -847.20917889 energy(sigma->0) = -847.20144832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9127281E-05 (-0.1624496E-06) number of electron 559.9999885 magnetization augmentation part 41.6756442 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45857.21449123 -Hartree energ DENC = -77784.73147960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73898728 PAW double counting = 82543.06350410 -82146.51003057 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.70183146 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.19759217 eV energy without entropy = -847.20918801 energy(sigma->0) = -847.20145745 -------------------------------------------------------------------------------------------------------- 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 -90.3026 2 -90.2953 3 -90.2323 4 -89.9474 5 -90.0565 6 -90.2154 7 -90.4148 8 -90.1734 9 -90.2358 10 -90.1825 11 -89.9182 12 -90.4349 13 -90.2022 14 -90.3682 15 -90.4546 16 -90.2767 17 -91.1913 18 -89.9639 19 -90.3959 20 -90.1870 21 -90.4752 22 -90.2388 23 -90.1667 24 -90.6681 25 -89.9413 26 -90.5816 27 -90.1804 28 -91.2050 29 -90.7885 30 -90.6958 31 -90.5235 32 -75.4328 33 -76.3099 34 -76.1463 35 -75.9904 36 -76.4484 37 -76.1158 38 -76.1379 39 -75.9293 40 -76.0561 41 -76.2308 42 -76.0636 43 -75.6983 44 -76.1909 45 -76.3075 46 -76.1916 47 -76.7526 48 -75.4625 49 -75.9624 50 -76.0969 51 -76.1897 52 -76.4127 53 -76.2030 54 -76.1543 55 -76.2033 56 -76.0428 57 -76.3391 58 -76.0425 59 -76.3529 60 -76.1129 61 -76.0655 62 -76.5259 63 -75.4652 64 -76.5137 65 -76.1287 66 -76.9422 67 -76.5043 68 -76.4282 69 -76.1116 70 -76.5987 71 -76.0660 72 -76.3704 73 -76.0512 74 -76.5486 75 -76.2701 76 -76.7846 77 -76.2868 78 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----------------------------------------------------------------------------------- 1.25824 1.24101 9.03691 0.014499 0.082597 0.072672 3.65212 1.18156 7.18930 -0.085778 -0.053568 -0.080350 2.94469 0.85262 14.25438 0.001699 -0.006909 -0.000719 0.98910 3.84707 3.50002 -0.006912 -0.017844 -0.033853 0.92085 3.69558 10.83033 -0.043315 0.525283 -0.579033 3.43530 3.58730 5.34971 -0.011017 0.012025 -0.084386 3.37320 3.35481 12.55980 -0.004645 -0.028165 0.009884 1.26609 6.12413 8.94221 -0.112097 -0.235181 0.232232 3.70954 6.05660 7.17783 -0.031328 0.002682 0.035925 3.23545 5.73352 14.49248 -0.011740 -0.054332 -0.041166 1.11662 8.70475 3.42756 0.000968 -0.009215 -0.041861 0.87078 8.50959 10.85368 0.406266 -0.198024 -0.034122 3.51474 8.46827 5.34655 -0.020143 -0.031009 -0.093606 3.38682 8.16235 12.63691 -0.004213 0.079864 -0.023089 6.09869 1.66134 9.05363 0.033669 -0.040937 -0.229307 8.48284 0.93746 7.21389 0.069309 -0.035781 -0.115472 7.93802 1.18052 14.44813 -0.009424 0.012518 0.029209 5.82459 3.56938 3.47336 0.043784 -0.007877 -0.014287 5.85726 4.11193 10.79327 -0.262092 0.854901 -0.186283 8.26296 3.36034 5.36980 0.009007 0.066972 -0.089045 8.18657 3.43578 12.55404 0.015905 0.005210 0.008799 6.17059 6.58832 9.01652 -0.061344 -0.080800 0.104450 8.54518 5.86533 7.14066 0.072395 0.014894 0.013135 7.96948 6.38173 15.21933 -0.040197 -0.032727 -0.004981 5.89578 8.44666 3.45139 0.049282 -0.008787 0.002257 5.76001 8.98597 10.84576 0.370586 -0.652091 0.561097 8.36136 8.25931 5.29831 0.010914 0.003872 -0.108220 8.21533 8.33377 12.75324 0.012341 0.014287 0.004957 9.40618 3.75865 15.25862 0.016510 -0.023843 -0.026748 5.29338 2.10588 15.17072 0.026600 -0.019393 -0.036757 5.52244 5.01111 16.25553 -0.543064 0.173716 -0.356649 0.70693 0.14143 2.41478 -0.017087 -0.014979 0.022083 0.80354 0.27316 10.26625 -0.113285 -0.009819 -0.033635 2.94701 2.33916 6.28181 0.005279 0.007908 0.035950 2.90183 1.80798 12.92578 -0.014077 0.035701 -0.036245 1.51405 2.61122 2.51433 0.000608 0.037486 0.011294 1.53129 2.68814 9.71572 -0.030019 -0.172159 -0.068202 4.08418 4.76374 6.26957 0.020791 -0.068466 -0.006071 3.51741 4.23665 13.93397 -0.005318 0.045559 -0.014933 4.54227 3.00340 4.30632 0.032744 -0.020476 0.011397 4.37915 3.64663 11.25426 -0.491537 -0.669859 1.158901 2.17960 4.23687 4.54798 -0.038103 0.019977 0.020536 1.95057 3.96711 12.01924 0.019111 0.004527 0.008346 2.61443 0.67776 8.34077 0.027226 -0.005350 -0.014638 1.47967 0.66404 14.94050 -0.008408 0.008833 0.002791 0.14594 1.40314 7.86828 -0.037093 0.026193 -0.022715 8.74224 2.23327 15.43031 -0.006382 0.003612 0.009870 0.50429 5.06347 2.56386 -0.008888 -0.017402 0.023384 0.70026 5.12930 10.09721 -0.298928 0.180988 -0.496379 3.01379 7.22496 6.27768 -0.012996 0.050623 -0.007701 3.72659 6.70749 13.26607 0.052540 -0.018330 0.006289 1.62502 7.42434 2.49227 0.003353 0.006647 0.023955 1.41301 7.57706 9.64875 -0.040569 0.134051 0.032206 4.11910 9.66193 6.27926 0.020872 -0.024038 0.025419 3.68251 9.21083 13.84592 0.002806 -0.035262 -0.029052 4.65353 7.88023 4.34164 0.015532 0.004308 0.031819 4.29534 8.47306 11.32413 0.110990 -0.089458 0.058310 2.28489 9.10392 4.49575 -0.012244 0.025599 0.034680 1.83673 8.39108 12.16756 0.051808 -0.061492 0.012424 2.70938 5.61923 8.39061 0.068964 0.019697 -0.070939 0.28934 6.25201 7.65414 -0.016783 0.065561 -0.081724 8.93228 5.20146 15.92813 0.022630 -0.000046 0.024801 5.44646 9.61874 2.44216 0.012177 -0.010815 0.014097 5.61774 0.77526 10.33697 0.069934 -0.055763 0.256073 7.97477 1.89250 6.00260 -0.026163 0.024069 0.041172 7.65969 1.95640 13.02993 0.008504 0.034322 -0.022663 6.34807 2.30089 2.53032 -0.009507 0.026242 0.006860 6.42912 3.15709 9.60395 0.086386 -0.053131 0.202053 8.57548 4.32833 6.63677 -0.010974 -0.087436 -0.032166 9.02390 4.16041 13.72291 0.013627 -0.007112 -0.013016 9.51132 3.20221 4.34874 0.052476 -0.032253 0.003812 9.23204 3.17467 11.40587 1.085426 -0.333066 -1.723308 6.98899 3.94268 4.55149 -0.044979 0.013048 0.014578 6.89333 4.23855 12.04747 0.002060 0.002151 -0.001197 7.40348 0.94330 8.42361 -0.097681 0.025339 0.085341 6.50504 0.96277 15.23409 0.033383 -0.024557 -0.019660 4.96210 1.80524 7.91040 0.077574 0.018259 0.094905 3.83316 1.48135 15.49388 -0.028838 0.010982 -0.006183 5.40975 4.75821 2.47045 -0.008153 -0.002120 -0.008266 5.73783 5.63544 10.25661 -0.193892 0.061051 -0.330237 8.05979 6.77225 5.88408 -0.032685 0.040744 0.007951 8.22186 6.99040 13.69965 0.040064 0.004349 -0.015034 6.38818 7.16377 2.51243 0.008962 0.017692 0.013894 6.32809 8.08806 9.62085 -0.011646 0.127665 -0.046921 8.67768 9.19784 6.59030 0.012103 -0.022053 0.021706 8.64743 9.52966 13.90708 0.012659 -0.017248 -0.011806 9.60864 8.12604 4.27782 0.060658 -0.026565 0.023220 9.13650 8.06737 11.37972 -0.676982 0.456488 1.610085 7.09137 8.85605 4.48321 -0.051377 0.036888 0.002641 6.76727 8.82100 12.15897 0.009704 -0.001681 0.001256 7.57319 6.05444 8.42243 -0.024220 -0.005505 -0.000887 6.51194 5.65613 15.13252 0.085558 0.010853 -0.116322 5.07830 6.63346 7.82361 0.011858 0.022282 -0.042836 4.06811 5.72443 15.92359 0.376405 -0.162949 0.118301 5.56261 3.37672 16.13558 0.069572 -0.067843 -0.016002 5.25147 2.54213 13.57597 -0.001392 -0.036645 -0.055063 8.05793 7.55968 16.35135 0.005085 -0.010589 0.010689 1.18214 3.57629 15.79775 0.000369 -0.016311 0.000162 1.72496 6.25924 14.80459 -0.050718 0.084459 -0.024051 5.94388 5.36650 17.79154 -0.086702 0.165275 0.139055 3.52856 6.76836 18.71505 0.566461 -0.279954 0.364693 1.01464 1.08523 2.51103 0.002803 -0.016288 -0.013400 1.95568 2.89529 1.69761 0.007074 -0.015321 -0.005092 0.94436 5.95778 2.56480 0.010467 0.012175 -0.011831 2.05618 7.67303 1.65822 -0.000262 -0.016095 0.001233 5.78160 0.81113 2.52924 0.002029 -0.015296 -0.027551 6.72430 2.56641 1.67514 0.000111 -0.011974 0.004096 5.78424 5.68039 2.53562 0.012779 0.019744 -0.010644 6.77779 7.41649 1.65929 0.003855 -0.018360 0.005028 5.99909 2.17760 13.05087 0.007498 -0.011938 -0.023927 0.79460 0.10960 14.51878 -0.016581 -0.007693 -0.004588 7.47071 8.32891 16.26714 -0.000324 -0.003530 -0.001286 1.46982 2.64205 15.85232 0.001444 0.011296 0.001651 1.27214 5.93794 15.60213 0.056208 -0.040725 0.120802 6.87806 5.25186 18.03103 -0.007567 0.039021 0.075034 4.39379 6.28375 18.76604 -0.656862 0.400195 -0.099688 3.34136 6.78182 17.76224 0.022265 -0.036243 -0.123665 ----------------------------------------------------------------------------------- total drift: 0.103136 0.027147 0.000327 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -847.1975921693 eV energy without entropy= -847.2091880126 energy(sigma->0) = -847.20145745 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 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 0.969 0.492 2.085 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.621 0.979 0.511 2.111 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 1.031 0.557 2.224 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.469 2.033 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.941 29 0.624 0.959 0.477 2.060 30 0.627 0.976 0.493 2.096 31 0.624 0.969 0.490 2.083 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 3.000 0.006 4.242 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 2.989 0.005 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 4.235 56 1.235 2.991 0.006 4.231 57 1.233 2.997 0.005 4.235 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 1.240 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 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 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 1.238 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 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 1.233 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.238 2.965 0.006 4.209 95 1.232 2.992 0.005 4.229 96 1.244 2.986 0.010 4.240 97 1.243 2.956 0.011 4.210 98 1.245 2.959 0.011 4.214 99 1.243 2.965 0.011 4.218 100 1.240 2.968 0.010 4.218 101 1.250 2.928 0.015 4.192 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 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 0.158 115 0.151 0.006 0.000 0.158 116 0.150 0.005 0.000 0.156 117 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 108.13 239.32 16.12 363.56 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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): 1040.566 User time (sec): 854.475 System time (sec): 186.091 Elapsed time (sec): 1042.927 Maximum memory used (kb): 942348. Average memory used (kb): N/A Minor page faults: 317470 Major page faults: 0 Voluntary context switches: 23619