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 03:14:15 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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.088 0.608- 55 1.63 45 1.63 78 1.64 35 1.64 4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.335 0.591 0.616- 39 1.61 94 1.63 99 1.63 51 1.64 11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.838 0.539- 51 1.61 57 1.62 55 1.63 59 1.63 15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.355 0.536- 72 1.57 70 1.60 74 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.819 0.660 0.652- 92 1.62 97 1.65 82 1.66 62 1.69 25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.858 0.545- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.965 0.389 0.651- 98 1.62 70 1.64 62 1.67 47 1.67 30 0.537 0.226 0.651- 95 1.61 78 1.62 96 1.66 76 1.68 31 0.568 0.520 0.705- 95 1.66 92 1.68 100 1.70 94 1.72 101 2.07 32 0.069 0.017 0.103- 102 1.00 11 1.61 33 0.079 0.030 0.438- 12 1.62 1 1.63 34 0.299 0.242 0.268- 2 1.63 6 1.63 35 0.300 0.185 0.551- 3 1.64 7 1.65 36 0.152 0.270 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.352 0.434 0.595- 10 1.61 7 1.63 40 0.462 0.310 0.184- 6 1.63 18 1.63 41 0.446 0.376 0.481- 19 1.62 7 1.67 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.406 0.514- 5 1.59 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.149 0.070 0.637- 111 0.97 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.659- 17 1.65 29 1.67 48 0.048 0.522 0.110- 104 1.00 4 1.61 49 0.068 0.528 0.431- 5 1.63 8 1.63 50 0.306 0.744 0.268- 9 1.63 13 1.63 51 0.381 0.687 0.562- 14 1.61 10 1.64 52 0.163 0.764 0.107- 105 0.97 11 1.67 53 0.141 0.780 0.412- 12 1.62 8 1.62 54 0.419 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.943 0.592- 14 1.63 3 1.63 56 0.474 0.811 0.186- 13 1.63 25 1.63 57 0.437 0.872 0.484- 14 1.62 26 1.62 58 0.231 0.936 0.192- 13 1.62 11 1.63 59 0.184 0.862 0.520- 14 1.63 12 1.63 60 0.274 0.579 0.358- 8 1.63 9 1.63 61 0.026 0.644 0.327- 23 1.62 8 1.62 62 0.924 0.539 0.680- 29 1.67 24 1.69 63 0.555 0.989 0.105- 106 1.00 25 1.61 64 0.573 0.082 0.442- 26 1.62 15 1.63 65 0.815 0.196 0.256- 16 1.62 20 1.62 66 0.782 0.203 0.557- 17 1.64 21 1.64 67 0.648 0.238 0.108- 107 0.97 18 1.67 68 0.656 0.326 0.410- 15 1.63 19 1.63 69 0.876 0.446 0.284- 23 1.62 20 1.62 70 0.921 0.430 0.586- 21 1.60 29 1.64 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.944 0.328 0.487- 21 1.57 5 1.63 73 0.714 0.407 0.195- 20 1.62 18 1.63 74 0.704 0.438 0.514- 21 1.61 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.109 0.653- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.389 0.152 0.662- 30 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.585 0.580 0.438- 19 1.62 22 1.62 81 0.823 0.697 0.251- 23 1.62 27 1.63 82 0.836 0.720 0.586- 28 1.65 24 1.66 83 0.652 0.737 0.108- 109 0.97 25 1.66 84 0.646 0.832 0.411- 26 1.62 22 1.62 85 0.887 0.946 0.282- 16 1.62 27 1.63 86 0.880 0.980 0.595- 17 1.66 28 1.72 87 0.982 0.836 0.183- 27 1.62 11 1.62 88 0.934 0.830 0.486- 12 1.63 28 1.69 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.671 0.582 0.653- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.429 0.599 0.674- 10 1.63 31 1.72 95 0.551 0.352 0.695- 30 1.61 31 1.66 96 0.538 0.272 0.583- 110 0.98 30 1.66 97 0.836 0.783 0.700- 112 0.97 24 1.65 98 0.121 0.369 0.673- 113 0.98 29 1.62 99 0.183 0.650 0.632- 114 0.97 10 1.63 100 0.675 0.530 0.762- 115 0.97 31 1.70 101 0.441 0.576 0.772- 116 0.97 117 0.99 31 2.07 102 0.100 0.113 0.107- 32 1.00 103 0.197 0.299 0.073- 36 0.97 104 0.093 0.613 0.110- 48 1.00 105 0.207 0.790 0.071- 52 0.97 106 0.590 0.085 0.108- 63 1.00 107 0.686 0.265 0.072- 67 0.97 108 0.590 0.585 0.109- 79 1.00 109 0.692 0.763 0.071- 83 0.97 110 0.611 0.228 0.561- 96 0.98 111 0.078 0.015 0.619- 45 0.97 112 0.775 0.862 0.695- 97 0.97 113 0.149 0.272 0.674- 98 0.98 114 0.131 0.610 0.663- 99 0.97 115 0.772 0.527 0.752- 100 0.97 116 0.504 0.623 0.797- 101 0.97 117 0.380 0.639 0.750- 101 0.99 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) 0.125458640 0.129440610 0.386015120 0.371127790 0.123339160 0.307150860 0.301171140 0.087901360 0.608204200 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.342779510 0.345130480 0.536089670 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.335243090 0.590779700 0.616121600 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343423520 0.838378900 0.538809950 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.809577770 0.125433710 0.618047120 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836579720 0.355005650 0.536132230 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.818704990 0.659916350 0.652212080 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838482280 0.857574580 0.545005450 0.964809120 0.388662170 0.650968210 0.536808050 0.225514750 0.651107640 0.568419900 0.520175810 0.704943780 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.300383370 0.184575890 0.550813660 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.352110430 0.434262270 0.594958210 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.195730670 0.405809550 0.513631610 0.264636230 0.071637870 0.356300840 0.149033700 0.070474320 0.636540250 0.011309780 0.146078830 0.336132900 0.896209960 0.232467720 0.659048580 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.380735180 0.687109270 0.561955090 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.373879710 0.942638260 0.591652600 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184345930 0.862289700 0.519588610 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.923916540 0.539364510 0.680431400 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.782254540 0.203376050 0.557001230 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.921191840 0.430462750 0.585819740 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703791650 0.437500860 0.514322550 0.756106810 0.098888730 0.359836870 0.663901710 0.109287960 0.653267060 0.505562790 0.187344010 0.337930610 0.389215240 0.152121240 0.661608480 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.836011130 0.720199760 0.586151280 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.880325950 0.980092850 0.595193850 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.690398420 0.906715140 0.519225440 0.773522520 0.623413830 0.359786520 0.671377750 0.581995850 0.653353470 0.517488120 0.682834440 0.334225970 0.429362230 0.599115270 0.673541410 0.550743220 0.351873980 0.695294010 0.537890040 0.271618650 0.582804990 0.835516000 0.783380390 0.699642110 0.120928720 0.368530770 0.673383860 0.182866600 0.649843620 0.631923340 0.674737200 0.530119430 0.762347540 0.440527780 0.576299880 0.771579280 0.100458740 0.113454070 0.107461230 0.197031780 0.299209550 0.072740640 0.093246940 0.613493230 0.109756190 0.207345730 0.789519700 0.071059290 0.589663470 0.085324850 0.108238540 0.686406930 0.265457860 0.071781510 0.589933780 0.585027150 0.108510550 0.691895640 0.763191920 0.071104820 0.611480370 0.227740400 0.561046070 0.077984750 0.014785150 0.618994390 0.774843180 0.861739950 0.695361320 0.149450470 0.272061550 0.673788980 0.130770520 0.609729770 0.662992100 0.771626620 0.527496990 0.752420000 0.503942930 0.622630390 0.797231250 0.380094330 0.639128660 0.750189070 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) 0.12545864 0.12944061 0.38601512 0.37112779 0.12333916 0.30715086 0.30117114 0.08790136 0.60820420 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34277951 0.34513048 0.53608967 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33524309 0.59077970 0.61612160 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34342352 0.83837890 0.53880995 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.80957777 0.12543371 0.61804712 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83657972 0.35500565 0.53613223 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81870499 0.65991635 0.65221208 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83848228 0.85757458 0.54500545 0.96480912 0.38866217 0.65096821 0.53680805 0.22551475 0.65110764 0.56841990 0.52017581 0.70494378 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30038337 0.18457589 0.55081366 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35211043 0.43426227 0.59495821 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19573067 0.40580955 0.51363161 0.26463623 0.07163787 0.35630084 0.14903370 0.07047432 0.63654025 0.01130978 0.14607883 0.33613290 0.89620996 0.23246772 0.65904858 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38073518 0.68710927 0.56195509 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37387971 0.94263826 0.59165260 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18434593 0.86228970 0.51958861 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92391654 0.53936451 0.68043140 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78225454 0.20337605 0.55700123 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92119184 0.43046275 0.58581974 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70379165 0.43750086 0.51432255 0.75610681 0.09888873 0.35983687 0.66390171 0.10928796 0.65326706 0.50556279 0.18734401 0.33793061 0.38921524 0.15212124 0.66160848 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83601113 0.72019976 0.58615128 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88032595 0.98009285 0.59519385 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69039842 0.90671514 0.51922544 0.77352252 0.62341383 0.35978652 0.67137775 0.58199585 0.65335347 0.51748812 0.68283444 0.33422597 0.42936223 0.59911527 0.67354141 0.55074322 0.35187398 0.69529401 0.53789004 0.27161865 0.58280499 0.83551600 0.78338039 0.69964211 0.12092872 0.36853077 0.67338386 0.18286660 0.64984362 0.63192334 0.67473720 0.53011943 0.76234754 0.44052778 0.57629988 0.77157928 0.10045874 0.11345407 0.10746123 0.19703178 0.29920955 0.07274064 0.09324694 0.61349323 0.10975619 0.20734573 0.78951970 0.07105929 0.58966347 0.08532485 0.10823854 0.68640693 0.26545786 0.07178151 0.58993378 0.58502715 0.10851055 0.69189564 0.76319192 0.07110482 0.61148037 0.22774040 0.56104607 0.07798475 0.01478515 0.61899439 0.77484318 0.86173995 0.69536132 0.14945047 0.27206155 0.67378898 0.13077052 0.60972977 0.66299210 0.77162662 0.52749699 0.75242000 0.50394293 0.62263039 0.79723125 0.38009433 0.63912866 0.75018907 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.93470796 0.85653898 14.24881337 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34015323 3.36306184 12.55933724 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.26671595 5.75674645 14.43429969 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34642867 8.16943228 12.62306709 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.88878486 1.22226621 14.47941015 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.15190050 3.45928866 12.56033432 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.97772341 6.43043609 15.27981590 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17043965 8.35648113 12.76821328 9.40140880 3.78724856 15.25067491 5.23082942 2.19748789 15.25394144 5.53886540 5.06875955 16.51519730 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.92703168 1.79856654 12.90428617 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.43107671 4.23159052 13.93849056 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.90726228 3.95433811 12.03319700 2.57870011 0.69806233 8.34730206 1.45223206 0.68672433 14.91266128 0.11020612 1.42343886 7.87481402 8.73295664 2.26523985 15.43997924 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.71000543 6.69541260 13.16530402 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64320354 9.18536885 13.86104778 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79632573 8.40242677 12.17275569 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 9.00293842 5.25574038 15.94092910 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.62253856 1.98176131 13.04924658 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.97638807 4.19456678 13.72439741 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85797105 4.26314838 12.04938412 7.36774671 0.96360343 8.43014304 6.46927071 1.06493685 15.30453164 4.92636561 1.82553998 7.91693019 3.79263785 1.48231804 15.49995175 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.14635997 7.01785693 13.73216462 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.57817776 9.55033836 13.94401106 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.72746313 8.83532247 12.16424746 7.53745096 6.07474385 8.42896346 6.54211964 5.67115380 15.30655602 5.04256984 6.65375729 7.83013907 4.18384297 5.83797091 15.77951262 5.36661817 3.42877266 16.28912557 5.24137267 2.64673904 13.65376881 8.14153527 7.63350920 16.39099147 1.17836814 3.59108175 15.77582159 1.78191067 6.33228418 14.80449779 6.57485519 5.16565336 17.86003422 4.29264366 5.61565045 18.07631247 0.97890211 1.10553276 2.51756731 1.91994071 2.91559360 1.70414444 0.90862802 5.97807435 2.57133290 2.02044314 7.69333260 1.66475431 5.74586954 0.83143264 2.53577788 6.68856878 2.58670633 1.68167425 5.74850353 5.70069176 2.54215044 6.74205252 7.43678629 1.66582097 5.95846040 2.21917533 13.14400779 0.75990836 0.14407123 14.50160249 7.55031990 8.39706983 16.29070249 1.45629320 2.65105480 15.78531261 1.27426979 5.94140199 15.53236676 7.51897671 5.14009947 17.62745499 4.91058117 6.06710976 18.67727861 3.70376078 6.22787418 17.57518947 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1345 Maximum index for augmentation-charges 1358 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4227448E+04 (-0.2387681E+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 = 46196.17124138 -Hartree energ DENC = -76303.89956036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26120465 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01331790 eigenvalues EBANDS = -1938.15799673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.44812324 eV energy without entropy = 4227.43480534 energy(sigma->0) = 4227.44368394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4656071E+04 (-0.4559459E+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 = 46196.17124138 -Hartree energ DENC = -76303.89956036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26120465 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02185329 eigenvalues EBANDS = -6594.23738808 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.62273273 eV energy without entropy = -428.64458601 energy(sigma->0) = -428.63001716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138899E+03 (-0.5116527E+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 = 46196.17124138 -Hartree energ DENC = -76303.89956036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26120465 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07332321 eigenvalues EBANDS = -7108.17877232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.51264704 eV energy without entropy = -942.58597025 energy(sigma->0) = -942.53708811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1230890E+02 (-0.1226219E+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 = 46196.17124138 -Hartree energ DENC = -76303.89956036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26120465 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07958413 eigenvalues EBANDS = -7120.49393577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.82154957 eV energy without entropy = -954.90113370 energy(sigma->0) = -954.84807761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4052379E+00 (-0.4047098E+00) number of electron 559.9999908 magnetization augmentation part 51.8883899 magnetization Broyden mixing: rms(total) = 0.81098E+01 rms(broyden)= 0.81041E+01 rms(prec ) = 0.84219E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -76303.89956036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26120465 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07831130 eigenvalues EBANDS = -7120.89790084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22678748 eV energy without entropy = -955.30509877 energy(sigma->0) = -955.25289124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080181E+03 (-0.4696790E+02) number of electron 559.9999920 magnetization augmentation part 42.2559022 magnetization Broyden mixing: rms(total) = 0.37466E+01 rms(broyden)= 0.37442E+01 rms(prec ) = 0.37800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -77623.19085247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.00749691 PAW double counting = 45821.91230659 -45425.23561627 entropy T*S EENTRO = 0.12343058 eigenvalues EBANDS = -5753.71389707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.20871936 eV energy without entropy = -847.33214994 energy(sigma->0) = -847.24986288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4824703E+00 (-0.1471400E+01) number of electron 559.9999917 magnetization augmentation part 41.5654098 magnetization Broyden mixing: rms(total) = 0.14622E+01 rms(broyden)= 0.14619E+01 rms(prec ) = 0.14928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.2742 1.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -77843.88247915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.14052786 PAW double counting = 65324.68051059 -64927.67907501 entropy T*S EENTRO = 0.10410312 eigenvalues EBANDS = -5543.97824883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72624905 eV energy without entropy = -846.83035217 energy(sigma->0) = -846.76095009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.3680898E+00 (-0.1725903E+00) number of electron 559.9999917 magnetization augmentation part 41.7837147 magnetization Broyden mixing: rms(total) = 0.61705E+00 rms(broyden)= 0.61700E+00 rms(prec ) = 0.63572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4958 1.0608 1.0608 2.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -77957.89748473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.00782311 PAW double counting = 75160.84063142 -74763.87303774 entropy T*S EENTRO = 0.02076755 eigenvalues EBANDS = -5433.34527122 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.35815925 eV energy without entropy = -846.37892680 energy(sigma->0) = -846.36508177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.9045922E-01 (-0.6576533E-01) number of electron 559.9999918 magnetization augmentation part 41.7255904 magnetization Broyden mixing: rms(total) = 0.11514E+00 rms(broyden)= 0.11509E+00 rms(prec ) = 0.12948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 2.4820 1.2616 0.9735 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78084.45595036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.39102055 PAW double counting = 82600.02932654 -82203.60503187 entropy T*S EENTRO = 0.02498332 eigenvalues EBANDS = -5311.54046058 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26770003 eV energy without entropy = -846.29268335 energy(sigma->0) = -846.27602780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1780588E-01 (-0.1537987E-01) number of electron 559.9999917 magnetization augmentation part 41.6710227 magnetization Broyden mixing: rms(total) = 0.78638E-01 rms(broyden)= 0.78532E-01 rms(prec ) = 0.89696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 2.5337 1.4014 1.0185 0.9618 0.9618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78121.90024753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45796085 PAW double counting = 82766.89860132 -82370.48948737 entropy T*S EENTRO = 0.04898468 eigenvalues EBANDS = -5275.15411846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24989415 eV energy without entropy = -846.29887883 energy(sigma->0) = -846.26622237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.7663241E-02 (-0.2746165E-02) number of electron 559.9999916 magnetization augmentation part 41.6896377 magnetization Broyden mixing: rms(total) = 0.58896E-01 rms(broyden)= 0.58739E-01 rms(prec ) = 0.69585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 2.5468 1.4578 1.0494 0.7955 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78137.66910408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.59164721 PAW double counting = 82588.94336586 -82192.43490634 entropy T*S EENTRO = 0.05130881 eigenvalues EBANDS = -5259.61295473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24223091 eV energy without entropy = -846.29353972 energy(sigma->0) = -846.25933384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3786 total energy-change (2. order) : 0.3397153E-02 (-0.1292740E-02) number of electron 559.9999917 magnetization augmentation part 41.6809933 magnetization Broyden mixing: rms(total) = 0.43620E-01 rms(broyden)= 0.43409E-01 rms(prec ) = 0.54929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3090 2.5311 2.1326 1.0155 1.0155 1.0308 1.0308 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78144.92320915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70458960 PAW double counting = 82495.41736251 -82098.89835650 entropy T*S EENTRO = 0.05259753 eigenvalues EBANDS = -5252.48023011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23883376 eV energy without entropy = -846.29143128 energy(sigma->0) = -846.25636626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.7613685E-02 (-0.4183822E-03) number of electron 559.9999917 magnetization augmentation part 41.6789941 magnetization Broyden mixing: rms(total) = 0.15919E-01 rms(broyden)= 0.15786E-01 rms(prec ) = 0.28260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.8315 2.5586 1.1090 1.1090 0.9514 0.9514 0.8498 0.4067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78164.11406790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85844966 PAW double counting = 82198.36830315 -81801.78692351 entropy T*S EENTRO = 0.06135774 eigenvalues EBANDS = -5233.50675158 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23122007 eV energy without entropy = -846.29257781 energy(sigma->0) = -846.25167265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.4001956E-02 (-0.3046398E-03) number of electron 559.9999916 magnetization augmentation part 41.6806777 magnetization Broyden mixing: rms(total) = 0.29452E-01 rms(broyden)= 0.29289E-01 rms(prec ) = 0.41163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 2.7806 2.5424 1.1148 1.1148 0.9534 0.9534 0.8798 0.4128 0.1989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78178.11994731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92050898 PAW double counting = 82056.76315338 -81660.13277062 entropy T*S EENTRO = 0.08139912 eigenvalues EBANDS = -5219.62797404 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22721811 eV energy without entropy = -846.30861723 energy(sigma->0) = -846.25435115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1261682E-02 (-0.3625332E-03) number of electron 559.9999916 magnetization augmentation part 41.6814897 magnetization Broyden mixing: rms(total) = 0.25607E-01 rms(broyden)= 0.25600E-01 rms(prec ) = 0.35714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 2.7978 2.5330 1.1067 1.1067 0.9905 0.9905 0.8529 0.3992 0.2824 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78177.62659112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91773709 PAW double counting = 82062.29480713 -81665.66564633 entropy T*S EENTRO = 0.07459492 eigenvalues EBANDS = -5220.11179386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22847980 eV energy without entropy = -846.30307472 energy(sigma->0) = -846.25334477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1911970E-03 (-0.3810612E-04) number of electron 559.9999916 magnetization augmentation part 41.6811797 magnetization Broyden mixing: rms(total) = 0.23023E-01 rms(broyden)= 0.23019E-01 rms(prec ) = 0.33670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2113 2.8773 2.5583 1.0694 1.0694 1.1325 1.1325 0.8690 0.8368 0.8368 0.4300 0.5127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78179.04714425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92528422 PAW double counting = 82077.38969850 -81680.75934682 entropy T*S EENTRO = 0.07582302 eigenvalues EBANDS = -5218.70101565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22828860 eV energy without entropy = -846.30411162 energy(sigma->0) = -846.25356294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.4820240E-02 (-0.7964502E-03) number of electron 559.9999916 magnetization augmentation part 41.6793007 magnetization Broyden mixing: rms(total) = 0.31610E-01 rms(broyden)= 0.31562E-01 rms(prec ) = 0.36089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 2.8495 2.5125 0.5375 1.2177 1.2177 1.1327 1.1327 0.8191 0.8191 0.8354 0.6392 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78192.15737047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98278072 PAW double counting = 82130.63233346 -81733.98388681 entropy T*S EENTRO = 0.06268514 eigenvalues EBANDS = -5205.65806326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23310884 eV energy without entropy = -846.29579398 energy(sigma->0) = -846.25400389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1675224E-02 (-0.2252525E-03) number of electron 559.9999917 magnetization augmentation part 41.6809918 magnetization Broyden mixing: rms(total) = 0.30659E-01 rms(broyden)= 0.30630E-01 rms(prec ) = 0.33847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2246 3.0676 2.5024 1.5066 1.5066 0.5493 1.0861 1.0861 0.9189 0.9189 0.8358 0.8358 0.6694 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78195.72055995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98349446 PAW double counting = 82159.25618895 -81762.60523682 entropy T*S EENTRO = 0.05822407 eigenvalues EBANDS = -5202.09530714 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23478406 eV energy without entropy = -846.29300813 energy(sigma->0) = -846.25419209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1604527E-02 (-0.9097226E-04) number of electron 559.9999916 magnetization augmentation part 41.6809207 magnetization Broyden mixing: rms(total) = 0.23889E-01 rms(broyden)= 0.23882E-01 rms(prec ) = 0.26269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 3.4003 2.5492 1.6341 1.6341 0.5514 1.1344 1.1344 1.0808 1.0808 0.8911 0.8911 0.6437 0.6437 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78201.51591657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99963262 PAW double counting = 82149.05573481 -81752.40446321 entropy T*S EENTRO = 0.05501613 eigenvalues EBANDS = -5196.31480474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23638859 eV energy without entropy = -846.29140472 energy(sigma->0) = -846.25472730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) :-0.3209669E-02 (-0.8235188E-04) number of electron 559.9999917 magnetization augmentation part 41.6817380 magnetization Broyden mixing: rms(total) = 0.21705E-01 rms(broyden)= 0.21694E-01 rms(prec ) = 0.23112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 3.7150 2.5889 0.5520 1.6212 1.6212 1.4287 1.4287 1.1271 1.1271 0.9376 0.9376 0.8220 0.8220 0.6215 0.4369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78208.40099962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00584679 PAW double counting = 82165.50094675 -81768.85073991 entropy T*S EENTRO = 0.05090088 eigenvalues EBANDS = -5189.43396553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23959826 eV energy without entropy = -846.29049914 energy(sigma->0) = -846.25656522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) :-0.2166908E-02 (-0.4789771E-04) number of electron 559.9999917 magnetization augmentation part 41.6813628 magnetization Broyden mixing: rms(total) = 0.17351E-01 rms(broyden)= 0.17344E-01 rms(prec ) = 0.18353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 4.3876 2.6787 2.2444 2.2444 0.5521 1.7804 1.0777 1.0777 0.9418 0.9418 1.1072 0.9958 0.7460 0.7460 0.7074 0.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78212.47997876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01524136 PAW double counting = 82158.67329604 -81762.03077124 entropy T*S EENTRO = 0.04743996 eigenvalues EBANDS = -5185.35540490 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24176517 eV energy without entropy = -846.28920513 energy(sigma->0) = -846.25757849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3831 total energy-change (2. order) :-0.1686988E-02 (-0.1235778E-04) number of electron 559.9999917 magnetization augmentation part 41.6814615 magnetization Broyden mixing: rms(total) = 0.11549E-01 rms(broyden)= 0.11541E-01 rms(prec ) = 0.12273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 5.6569 2.6377 2.6377 2.5406 0.5521 1.1564 1.1564 1.4179 0.9939 0.9939 1.1318 0.8002 0.8002 0.9559 0.8591 0.6509 0.4368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78215.92333378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01694781 PAW double counting = 82153.69095540 -81757.05493161 entropy T*S EENTRO = 0.04417225 eigenvalues EBANDS = -5181.90567459 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24345216 eV energy without entropy = -846.28762441 energy(sigma->0) = -846.25817624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.6514236E-03 (-0.4928471E-04) number of electron 559.9999917 magnetization augmentation part 41.6815754 magnetization Broyden mixing: rms(total) = 0.68900E-02 rms(broyden)= 0.68838E-02 rms(prec ) = 0.75177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 5.6635 2.6568 2.6568 2.5377 0.5521 1.1599 1.1599 1.3963 1.1482 0.9989 0.9989 0.8038 0.8038 0.9371 0.8521 0.6498 0.4368 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78217.55321734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01886068 PAW double counting = 82149.60452124 -81752.97055483 entropy T*S EENTRO = 0.04259493 eigenvalues EBANDS = -5180.27472062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24410358 eV energy without entropy = -846.28669851 energy(sigma->0) = -846.25830189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2388891E-03 (-0.3213091E-04) number of electron 559.9999917 magnetization augmentation part 41.6813770 magnetization Broyden mixing: rms(total) = 0.77302E-02 rms(broyden)= 0.77290E-02 rms(prec ) = 0.83764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 5.6726 2.6365 2.6365 2.5431 0.5521 1.1585 1.1585 1.4021 1.1448 1.0006 1.0006 0.8061 0.8061 0.9272 0.8653 0.6486 0.4368 0.1768 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78217.81306440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01949392 PAW double counting = 82150.88155160 -81754.24725277 entropy T*S EENTRO = 0.04193205 eigenvalues EBANDS = -5180.01541525 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24434247 eV energy without entropy = -846.28627452 energy(sigma->0) = -846.25831982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.5014743E-05 (-0.1422155E-04) number of electron 559.9999917 magnetization augmentation part 41.6813770 magnetization Broyden mixing: rms(total) = 0.91983E-02 rms(broyden)= 0.91982E-02 rms(prec ) = 0.97993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 5.6475 2.6130 2.6130 2.5517 0.5521 1.1565 1.1565 1.2442 1.2442 1.0024 1.0024 0.9103 0.9103 0.8034 0.8034 0.6517 0.4368 0.4009 0.4009 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78217.80093776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01977791 PAW double counting = 82151.13055618 -81754.49638307 entropy T*S EENTRO = 0.04198211 eigenvalues EBANDS = -5180.02775523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24434748 eV energy without entropy = -846.28632959 energy(sigma->0) = -846.25834152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) : 0.3940811E-05 (-0.2549381E-06) number of electron 559.9999917 magnetization augmentation part 41.6813770 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46196.17124138 -Hartree energ DENC = -78217.80237554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01984121 PAW double counting = 82151.88197839 -81755.24774652 entropy T*S EENTRO = 0.04200803 eigenvalues EBANDS = -5180.02646148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24434354 eV energy without entropy = -846.28635157 energy(sigma->0) = -846.25834622 -------------------------------------------------------------------------------------------------------- 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 -90.0824 2 -90.1548 3 -89.9535 4 -89.9640 5 -89.7406 6 -90.1529 7 -90.0196 8 -89.9639 9 -90.0958 10 -89.5975 11 -89.9432 12 -90.1665 13 -90.1416 14 -89.9573 15 -90.2370 16 -90.1334 17 -90.9127 18 -89.9770 19 -90.1006 20 -90.1224 21 -90.1671 22 -90.0193 23 -90.0263 24 -90.3166 25 -89.9603 26 -90.3037 27 -90.1194 28 -90.9675 29 -90.5681 30 -90.3700 31 -90.4567 32 -75.4998 33 -76.0687 34 -76.0443 35 -75.6756 36 -76.5077 37 -75.8349 38 -76.0374 39 -75.4570 40 -76.0361 41 -75.9447 42 -76.0400 43 -75.3114 44 -76.0062 45 -76.0300 46 -76.0125 47 -76.4863 48 -75.5200 49 -75.7079 50 -75.9965 51 -75.7846 52 -76.4910 53 -75.9652 54 -76.0541 55 -75.8722 56 -76.0259 57 -76.0147 58 -76.0241 59 -76.0706 60 -75.9300 61 -75.8950 62 -76.3042 63 -75.5262 64 -76.2541 65 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-.108E+03 -.822E+02 0.892E+02 0.426E-13 0.682E-12 -.298E-12 0.108E+03 0.821E+02 -.907E+02 -.839E-01 0.127E+00 0.148E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.014726 0.147471 0.201096 3.61639 1.20186 7.19583 -0.069692 -0.050326 0.060660 2.93471 0.85654 14.24881 -0.080553 -0.209820 -0.234523 0.95336 3.86737 3.50655 -0.013841 -0.029428 0.111331 0.88511 3.71588 10.83686 -0.043462 0.456819 -0.534781 3.39957 3.60760 5.35624 -0.006837 0.012264 0.054752 3.34015 3.36306 12.55934 -0.079972 0.006881 0.085727 1.23036 6.14443 8.94875 -0.120043 -0.231427 0.357174 3.67381 6.07690 7.18436 -0.025141 0.002492 0.183880 3.26672 5.75675 14.43430 0.061806 0.061112 0.082856 1.08088 8.72505 3.43409 -0.007350 -0.002278 0.099474 0.83505 8.52989 10.86021 0.337438 -0.209257 -0.001751 3.47900 8.48857 5.35309 -0.009814 -0.039009 0.061809 3.34643 8.16943 12.62307 0.045101 0.083680 0.136178 6.06295 1.68164 9.06016 0.029069 -0.021183 -0.094182 8.44711 0.95776 7.22042 0.090776 -0.012591 0.022005 7.88878 1.22227 14.47941 0.009205 -0.011420 -0.075475 5.78885 3.58967 3.47989 0.043317 -0.030753 0.121285 5.82152 4.13223 10.79981 -0.273144 0.853044 -0.106913 8.22723 3.38064 5.37634 0.026628 0.042014 0.054699 8.15190 3.45929 12.56033 -0.295324 -0.090210 -0.108535 6.13485 6.60862 9.02305 -0.070715 -0.083451 0.242878 8.50944 5.88563 7.14719 0.081510 0.041761 0.158385 7.97772 6.43044 15.27982 -0.259470 -0.195540 -0.122943 5.86005 8.46696 3.45793 0.045279 0.003120 0.141905 5.72428 9.00627 10.85230 0.248884 -0.681703 0.598866 8.32562 8.27961 5.30484 0.004641 -0.001437 0.030439 8.17044 8.35648 12.76821 0.052967 -0.089920 0.142216 9.40141 3.78725 15.25067 -0.125133 0.138615 -0.102251 5.23083 2.19749 15.25394 0.051141 0.066380 -0.192869 5.53887 5.06876 16.51520 -0.273400 0.184351 -0.425235 0.67119 0.16173 2.42132 -0.002909 -0.003340 -0.025324 0.76780 0.29346 10.27278 -0.105266 -0.004715 -0.069212 2.91128 2.35946 6.28834 0.003558 0.040126 -0.033511 2.92703 1.79857 12.90429 0.038371 -0.159204 0.109169 1.47831 2.63152 2.52086 0.014038 0.025236 -0.040378 1.49556 2.70844 9.72226 -0.038997 -0.236530 -0.193069 4.04844 4.78404 6.27610 0.019968 -0.109554 -0.078574 3.43108 4.23159 13.93849 0.108767 0.022426 0.018948 4.50654 3.02370 4.31286 0.059504 -0.017471 -0.057510 4.34341 3.66693 11.26079 -0.390282 -0.668629 1.097286 2.14386 4.25717 4.55451 -0.073061 0.023408 -0.052210 1.90726 3.95434 12.03320 -0.071590 0.041988 -0.119790 2.57870 0.69806 8.34730 0.056945 -0.010255 -0.082821 1.45223 0.68672 14.91266 0.226642 0.229040 0.131203 0.11021 1.42344 7.87481 -0.075432 0.009797 -0.092448 8.73296 2.26524 15.43998 0.038217 0.108638 0.035043 0.46855 5.08377 2.57039 0.001688 0.006376 -0.021770 0.66453 5.14960 10.10374 -0.272113 0.201605 -0.507604 2.97805 7.24526 6.28421 -0.016041 0.085402 -0.078815 3.71001 6.69541 13.16530 0.041840 -0.221898 0.062391 1.58928 7.44464 2.49881 0.012631 -0.017477 -0.037712 1.37728 7.59736 9.65529 -0.039181 0.113668 -0.037489 4.08337 9.68223 6.28579 0.019161 -0.061390 -0.046291 3.64320 9.18537 13.86105 -0.052993 0.157413 0.034942 4.61780 7.90053 4.34818 0.045387 0.007578 -0.042897 4.25961 8.49336 11.33067 0.319657 0.167814 -0.369952 2.24916 9.12422 4.50229 -0.056200 0.026085 -0.045852 1.79633 8.40243 12.17276 -0.049131 0.028595 -0.040202 2.67365 5.63953 8.39714 0.093021 0.026977 -0.136937 0.25361 6.27231 7.66067 -0.046347 0.062468 -0.146101 9.00294 5.25574 15.94093 0.032665 -0.037396 -0.081450 5.41072 9.63904 2.44869 0.008078 -0.003008 -0.038296 5.58200 0.79556 10.34351 0.095384 -0.033277 0.198461 7.93904 1.91280 6.00913 -0.032115 0.056423 -0.027510 7.62254 1.98176 13.04925 0.028547 0.043651 -0.003495 6.31234 2.32119 2.53686 -0.014233 0.010347 -0.037029 6.39338 3.17739 9.61049 0.085048 -0.095742 0.129886 8.53974 4.34863 6.64330 -0.019445 -0.123069 -0.107100 8.97639 4.19457 13.72440 0.183215 0.078862 0.357874 9.47558 3.22251 4.35528 0.087581 -0.019593 -0.069391 9.19630 3.19497 11.41241 1.021514 -0.356360 -1.726665 6.95325 3.96298 4.55802 -0.079151 0.016311 -0.056734 6.85797 4.26315 12.04938 0.105004 -0.044711 0.020749 7.36775 0.96360 8.43014 -0.063889 0.015883 0.018583 6.46927 1.06494 15.30453 -0.020737 -0.009977 -0.021837 4.92637 1.82554 7.91693 0.039976 0.006352 0.021271 3.79264 1.48232 15.49995 0.015791 -0.002635 0.108071 5.37401 4.77851 2.47698 -0.006421 0.017871 -0.059711 5.70209 5.65574 10.26315 -0.202410 0.106059 -0.427562 8.02405 6.79255 5.89061 -0.037267 0.072873 -0.066216 8.14636 7.01786 13.73216 0.167830 0.075870 -0.013193 6.35244 7.18407 2.51896 0.011720 0.002838 -0.040802 6.29235 8.10836 9.62738 0.001538 0.106244 -0.106805 8.64195 9.21814 6.59683 0.003968 -0.058747 -0.050717 8.57818 9.55034 13.94401 -0.024847 0.094398 -0.030373 9.57290 8.14634 4.28435 0.099081 -0.016427 -0.056999 9.10077 8.08767 11.38626 -0.861829 0.475570 1.848979 7.05564 8.87635 4.48975 -0.094760 0.044141 -0.075082 6.72746 8.83532 12.16425 -0.002002 0.053902 -0.022911 7.53745 6.07474 8.42896 0.005176 -0.014368 -0.073364 6.54212 5.67115 15.30656 0.133950 -0.053696 0.034463 5.04257 6.65376 7.83014 -0.028954 0.019946 -0.115638 4.18384 5.83797 15.77951 0.238015 -0.016255 0.299738 5.36662 3.42877 16.28913 0.154290 0.126530 0.007478 5.24137 2.64674 13.65377 -0.115677 0.060692 0.275101 8.14154 7.63351 16.39099 0.022183 -0.145582 -0.092469 1.17837 3.59108 15.77582 0.078705 -0.094421 0.028553 1.78191 6.33228 14.80450 -0.099915 0.147682 -0.109508 6.57486 5.16565 17.86003 -0.304644 0.131476 -0.264549 4.29264 5.61565 18.07631 -0.229058 -0.533268 -0.044701 0.97890 1.10553 2.51757 -0.000190 -0.024416 -0.001469 1.91994 2.91559 1.70414 0.005295 -0.016115 0.017249 0.90863 5.97807 2.57133 0.003527 -0.003325 0.005538 2.02044 7.69333 1.66475 -0.003302 -0.011605 0.036012 5.74587 0.83143 2.53578 0.003247 -0.017922 -0.015859 6.68857 2.58671 1.68167 0.002899 -0.010877 0.019069 5.74850 5.70069 2.54215 0.012687 0.007967 0.004349 6.74205 7.43679 1.66582 0.009247 -0.018314 0.028183 5.95846 2.21918 13.14401 0.181348 -0.056512 -0.151536 0.75991 0.14407 14.50160 -0.174003 -0.162492 -0.144294 7.55032 8.39707 16.29070 0.016428 0.054519 -0.019312 1.45629 2.65105 15.78531 0.048969 0.024632 0.000099 1.27427 5.94140 15.53237 -0.004256 -0.093425 0.160957 7.51898 5.14010 17.62745 0.110502 0.038125 -0.009430 4.91058 6.06711 18.67728 0.006278 0.202611 0.208277 3.70376 6.22787 17.57519 0.200969 -0.002663 0.252394 ----------------------------------------------------------------------------------- total drift: 0.062673 0.030563 0.039674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2443435418 eV energy without entropy= -846.2863515682 energy(sigma->0) = -846.25834622 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.981 0.498 2.108 4 0.627 0.982 0.503 2.113 5 0.625 1.000 0.533 2.157 6 0.619 0.975 0.509 2.103 7 0.606 0.931 0.477 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.984 0.508 2.118 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.119 13 0.619 0.974 0.508 2.102 14 0.625 0.993 0.523 2.140 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.040 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 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 0.988 0.524 2.133 24 0.619 0.938 0.460 2.017 25 0.629 0.982 0.500 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.980 0.518 2.116 28 0.600 0.891 0.431 1.921 29 0.623 0.955 0.472 2.050 30 0.623 0.964 0.484 2.072 31 0.591 0.872 0.425 1.888 32 1.239 2.975 0.009 4.222 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.975 0.006 4.217 36 1.238 2.973 0.010 4.221 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.234 39 1.236 3.007 0.006 4.249 40 1.235 2.990 0.006 4.231 41 1.234 2.979 0.005 4.218 42 1.234 2.992 0.005 4.231 43 1.237 3.010 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.238 2.974 0.010 4.222 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.973 0.009 4.221 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.236 2.991 0.006 4.233 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 2.983 0.007 4.230 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.241 58 1.234 2.993 0.005 4.232 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.943 0.006 4.191 63 1.239 2.972 0.009 4.221 64 1.235 2.992 0.006 4.232 65 1.234 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 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 4.234 74 1.238 2.996 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.239 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.242 2.974 0.007 4.224 79 1.239 2.974 0.009 4.222 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.968 0.005 4.202 83 1.238 2.973 0.010 4.221 84 1.233 2.999 0.006 4.238 85 1.232 2.999 0.005 4.237 86 1.233 2.944 0.005 4.182 87 1.229 3.010 0.004 4.243 88 1.239 2.955 0.006 4.199 89 1.233 2.995 0.005 4.233 90 1.229 2.982 0.004 4.216 91 1.231 3.007 0.005 4.244 92 1.241 2.970 0.006 4.217 93 1.231 3.007 0.005 4.243 94 1.237 2.969 0.005 4.211 95 1.230 2.986 0.005 4.220 96 1.245 2.981 0.011 4.237 97 1.244 2.951 0.011 4.206 98 1.246 2.958 0.011 4.215 99 1.242 2.965 0.010 4.217 100 1.247 2.942 0.011 4.200 101 1.249 2.961 0.015 4.224 102 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 0.149 0.006 0.000 0.156 111 0.150 0.006 0.000 0.156 112 0.153 0.006 0.000 0.160 113 0.148 0.006 0.000 0.154 114 0.152 0.006 0.000 0.159 115 0.154 0.006 0.000 0.160 116 0.152 0.006 0.000 0.158 117 0.146 0.006 0.000 0.152 -------------------------------------------------- tot 108.10 239.21 16.06 363.37 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1061.144 User time (sec): 854.409 System time (sec): 206.735 Elapsed time (sec): 1061.561 Maximum memory used (kb): 946904. Average memory used (kb): N/A Minor page faults: 334457 Major page faults: 0 Voluntary context switches: 23834