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 07:34:55 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 0.303 0.089 0.609- 55 1.62 35 1.63 45 1.63 78 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 1.60 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 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.68 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 0.331 0.591 0.617- 39 1.61 99 1.63 51 1.64 94 1.66 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 0.344 0.839 0.539- 51 1.61 55 1.62 57 1.62 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67 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 68 1.63 74 1.63 20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.836 0.353 0.536- 72 1.57 74 1.60 70 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 0.815 0.656 0.652- 92 1.61 97 1.64 82 1.66 62 1.68 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 0.839 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.541 0.222 0.651- 95 1.59 78 1.63 96 1.65 76 1.67 31 0.568 0.515 0.706- 95 1.65 92 1.67 100 1.67 94 1.73 101 2.17 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 0.302 0.188 0.553- 3 1.63 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 0.358 0.437 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 1.68 42 0.220 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.265 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 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 0.380 0.689 0.565- 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 0.375 0.944 0.591- 14 1.62 3 1.62 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 0.185 0.864 0.519- 12 1.63 14 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 0.922 0.538 0.679- 29 1.66 24 1.68 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 0.784 0.201 0.556- 21 1.64 17 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 0.920 0.429 0.586- 21 1.61 29 1.63 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 0.436 0.514- 21 1.60 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.104 0.652- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.662- 30 1.63 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 0.834 0.718 0.586- 28 1.64 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 0.885 0.979 0.594- 17 1.67 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 1.68 89 0.724 0.911 0.192- 27 1.62 25 1.63 90 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.666 0.584 0.655- 24 1.61 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.425 0.592 0.676- 10 1.66 31 1.73 95 0.550 0.350 0.693- 30 1.59 31 1.65 96 0.541 0.270 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.176 0.646 0.629- 114 0.97 10 1.63 100 0.666 0.504 0.764- 115 0.97 31 1.67 101 0.445 0.605 0.774- 116 0.97 117 1.12 31 2.17 102 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 0.614 0.227 0.560- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.674- 98 0.98 114 0.119 0.614 0.661- 99 0.97 115 0.762 0.529 0.763- 100 0.97 116 0.501 0.623 0.807- 101 0.97 117 0.408 0.649 0.733- 101 1.12 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 0.303419080 0.088828500 0.608814480 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343491340 0.347303800 0.536955970 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.330836210 0.591271000 0.617445200 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343687820 0.838758420 0.539297310 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811706860 0.122601590 0.617150630 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836036500 0.353237140 0.536089590 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.814560060 0.656455250 0.651594550 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.838969400 0.855298760 0.545179490 0.964500750 0.387600720 0.650880550 0.540867190 0.222137270 0.650686570 0.568413150 0.515428560 0.706079570 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302323700 0.187840680 0.552604700 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.358141070 0.436995350 0.595463070 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196206660 0.406647050 0.513785460 0.264636230 0.071637870 0.356300840 0.151011750 0.071717930 0.636988340 0.011309780 0.146078830 0.336132900 0.895908220 0.231123790 0.658410020 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.380301720 0.688956610 0.564544720 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374556360 0.944026490 0.591333270 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184782740 0.863789460 0.519498860 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.921567890 0.538231200 0.678892660 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.784050770 0.200645380 0.556058260 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920407910 0.429161420 0.585927450 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703778580 0.436317330 0.514459170 0.756106810 0.098888730 0.359836870 0.665748920 0.104085430 0.651841300 0.505562790 0.187344010 0.337930610 0.393908750 0.148465020 0.662383500 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834124840 0.718098950 0.585889200 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.885402630 0.978940790 0.593822130 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691132460 0.907114300 0.519253010 0.773522520 0.623413830 0.359786520 0.666192240 0.584474140 0.655333730 0.517488120 0.682834440 0.334225970 0.425052320 0.591593080 0.676467890 0.549768920 0.350085940 0.692977420 0.541241790 0.269512270 0.583138810 0.829220940 0.778998650 0.698904190 0.121216570 0.366141420 0.673024270 0.175626170 0.646361280 0.629406610 0.666390130 0.504139920 0.764343960 0.444947260 0.605224410 0.773799180 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 0.614237610 0.227306840 0.560317640 0.080676770 0.014519670 0.618984730 0.768871340 0.857490410 0.694915460 0.148579890 0.269228270 0.674481650 0.118773680 0.613815050 0.660618130 0.762352130 0.529457020 0.763447620 0.501276620 0.623172130 0.806915840 0.408006830 0.649386830 0.732649780 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 0.30341908 0.08882850 0.60881448 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34349134 0.34730380 0.53695597 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33083621 0.59127100 0.61744520 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34368782 0.83875842 0.53929731 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81170686 0.12260159 0.61715063 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83603650 0.35323714 0.53608959 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81456006 0.65645525 0.65159455 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83896940 0.85529876 0.54517949 0.96450075 0.38760072 0.65088055 0.54086719 0.22213727 0.65068657 0.56841315 0.51542856 0.70607957 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30232370 0.18784068 0.55260470 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35814107 0.43699535 0.59546307 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19620666 0.40664705 0.51378546 0.26463623 0.07163787 0.35630084 0.15101175 0.07171793 0.63698834 0.01130978 0.14607883 0.33613290 0.89590822 0.23112379 0.65841002 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.38030172 0.68895661 0.56454472 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37455636 0.94402649 0.59133327 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18478274 0.86378946 0.51949886 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92156789 0.53823120 0.67889266 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78405077 0.20064538 0.55605826 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92040791 0.42916142 0.58592745 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70377858 0.43631733 0.51445917 0.75610681 0.09888873 0.35983687 0.66574892 0.10408543 0.65184130 0.50556279 0.18734401 0.33793061 0.39390875 0.14846502 0.66238350 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83412484 0.71809895 0.58588920 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88540263 0.97894079 0.59382213 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69113246 0.90711430 0.51925301 0.77352252 0.62341383 0.35978652 0.66619224 0.58447414 0.65533373 0.51748812 0.68283444 0.33422597 0.42505232 0.59159308 0.67646789 0.54976892 0.35008594 0.69297742 0.54124179 0.26951227 0.58313881 0.82922094 0.77899865 0.69890419 0.12121657 0.36614142 0.67302427 0.17562617 0.64636128 0.62940661 0.66639013 0.50413992 0.76434396 0.44494726 0.60522441 0.77379918 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 0.61423761 0.22730684 0.56031764 0.08067677 0.01451967 0.61898473 0.76887134 0.85749041 0.69491546 0.14857989 0.26922827 0.67448165 0.11877368 0.61381505 0.66061813 0.76235213 0.52945702 0.76344762 0.50127662 0.62317213 0.80691584 0.40800683 0.64938683 0.73264978 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95661261 0.86557333 14.26311082 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.34708953 3.38423936 12.57963264 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.22377390 5.76153383 14.46530856 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34900410 8.17313045 12.63448480 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.90953139 1.19466913 14.45840747 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14660719 3.44205573 12.55933537 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.93733388 6.39671002 15.26534861 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17518630 8.33430481 12.77229063 9.39840395 3.77690545 15.24862124 5.27038298 2.16457664 15.24407674 5.53879963 5.02250083 16.54180622 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94593888 1.83037969 12.94624608 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48984119 4.25822253 13.95031826 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91190048 3.96249898 12.03680135 2.57870011 0.69806233 8.34730206 1.47150682 0.69884246 14.92315899 0.11020612 1.42343886 7.87481402 8.73001639 2.25214417 15.42501926 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.70578166 6.71341367 13.22597305 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.64979703 9.19889621 13.85356662 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.80058215 8.41704091 12.17065305 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98005242 5.24469705 15.90487999 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.64004160 1.95515279 13.02715498 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96874921 4.18188621 13.72692080 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85784369 4.25161569 12.05258481 7.36774671 0.96360343 8.43014304 6.48727052 1.01424174 15.27112939 4.92636561 1.82553998 7.91693019 3.83837291 1.44669066 15.51810868 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12797936 6.99738596 13.72602469 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.62764656 9.53911232 13.91187484 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73461585 8.83921202 12.16489336 7.53745096 6.07474385 8.42896346 6.49159037 5.69530305 15.35294892 5.04256984 6.65375729 7.83013907 4.14184582 5.76467228 15.84807326 5.35712428 3.41134943 16.23485324 5.27403320 2.62621380 13.66158944 8.08019419 7.59081213 16.37370371 1.18117305 3.56779916 15.76739723 1.71135760 6.29835115 14.74553665 6.49351867 4.91250071 17.90680570 4.33570848 5.89750032 18.12831957 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 5.98532783 2.21495059 13.12694237 0.78614026 0.14148431 14.50137618 7.49212838 8.35566095 16.28025702 1.44780999 2.62344642 15.80154026 1.15736875 5.98121027 15.47675015 7.42860311 5.15919863 17.88580654 4.88459979 6.07238865 18.90416609 3.97574911 6.32783308 17.16428460 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1361 (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) : 0.4240711E+04 (-0.2386252E+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 = 46153.21881812 -Hartree energ DENC = -76259.67187517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34045636 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00409644 eigenvalues EBANDS = -1926.24013281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.71127935 eV energy without entropy = 4240.70718291 energy(sigma->0) = 4240.70991387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4667273E+04 (-0.4572067E+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 = 46153.21881812 -Hartree energ DENC = -76259.67187517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34045636 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01278738 eigenvalues EBANDS = -6593.52167298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.56156988 eV energy without entropy = -426.57435726 energy(sigma->0) = -426.56583234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151077E+03 (-0.5128390E+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 = 46153.21881812 -Hartree energ DENC = -76259.67187517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34045636 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160611 eigenvalues EBANDS = -7108.62824004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.66931821 eV energy without entropy = -941.68092432 energy(sigma->0) = -941.67318691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1233132E+02 (-0.1228478E+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 = 46153.21881812 -Hartree energ DENC = -76259.67187517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34045636 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160318 eigenvalues EBANDS = -7120.95956142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.00064252 eV energy without entropy = -954.01224570 energy(sigma->0) = -954.00451025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4050702E+00 (-0.4045241E+00) number of electron 560.0000149 magnetization augmentation part 51.9209791 magnetization Broyden mixing: rms(total) = 0.81215E+01 rms(broyden)= 0.81159E+01 rms(prec ) = 0.84336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -76259.67187517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34045636 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01160286 eigenvalues EBANDS = -7121.36463126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.40571268 eV energy without entropy = -954.41731554 energy(sigma->0) = -954.40958030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1081831E+03 (-0.4703804E+02) number of electron 560.0000128 magnetization augmentation part 42.2821207 magnetization Broyden mixing: rms(total) = 0.37537E+01 rms(broyden)= 0.37514E+01 rms(prec ) = 0.37867E+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 = 46153.21881812 -Hartree energ DENC = -77573.98445518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.15986044 PAW double counting = 45878.02367801 -45481.43636904 entropy T*S EENTRO = 0.01159689 eigenvalues EBANDS = -5758.93289039 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22259015 eV energy without entropy = -846.23418704 energy(sigma->0) = -846.22645578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4626910E+00 (-0.1456161E+01) number of electron 560.0000127 magnetization augmentation part 41.5899786 magnetization Broyden mixing: rms(total) = 0.14565E+01 rms(broyden)= 0.14562E+01 rms(prec ) = 0.14848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.2773 1.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -77790.97868034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.27359958 PAW double counting = 65480.90530519 -65084.03471354 entropy T*S EENTRO = 0.01159817 eigenvalues EBANDS = -5552.87299736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.75989920 eV energy without entropy = -845.77149737 energy(sigma->0) = -845.76376525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3505078E+00 (-0.9742238E-01) number of electron 560.0000127 magnetization augmentation part 41.8069381 magnetization Broyden mixing: rms(total) = 0.59433E+00 rms(broyden)= 0.59432E+00 rms(prec ) = 0.61225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 1.0862 1.0862 2.5033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -77896.07491925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.17665212 PAW double counting = 75430.06624987 -75033.24774690 entropy T*S EENTRO = 0.01162214 eigenvalues EBANDS = -5451.27723844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.40939135 eV energy without entropy = -845.42101349 energy(sigma->0) = -845.41326540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6875605E-01 (-0.4286498E-01) number of electron 560.0000127 magnetization augmentation part 41.7287725 magnetization Broyden mixing: rms(total) = 0.86234E-01 rms(broyden)= 0.86188E-01 rms(prec ) = 0.98887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 2.5186 1.0347 1.0347 1.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78031.54592618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10344805 PAW double counting = 83288.33966999 -82892.10405421 entropy T*S EENTRO = 0.01165612 eigenvalues EBANDS = -5321.08141820 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.34063530 eV energy without entropy = -845.35229142 energy(sigma->0) = -845.34452068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3729682E-02 (-0.6730577E-02) number of electron 560.0000127 magnetization augmentation part 41.6899547 magnetization Broyden mixing: rms(total) = 0.57726E-01 rms(broyden)= 0.57697E-01 rms(prec ) = 0.68372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 2.5579 1.6610 1.0231 1.0231 0.6972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78058.48004848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63176521 PAW double counting = 82843.56034779 -82447.28238011 entropy T*S EENTRO = 0.01168354 eigenvalues EBANDS = -5294.71426269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33690562 eV energy without entropy = -845.34858916 energy(sigma->0) = -845.34080013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.5935311E-02 (-0.7024694E-03) number of electron 560.0000127 magnetization augmentation part 41.7019695 magnetization Broyden mixing: rms(total) = 0.31720E-01 rms(broyden)= 0.31716E-01 rms(prec ) = 0.43329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 2.5032 2.2657 1.0314 1.0314 1.0108 1.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78073.63243559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77185025 PAW double counting = 82629.46922168 -82233.10545586 entropy T*S EENTRO = 0.01175017 eigenvalues EBANDS = -5279.78189007 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33097031 eV energy without entropy = -845.34272048 energy(sigma->0) = -845.33488703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5611352E-02 (-0.6803488E-03) number of electron 560.0000127 magnetization augmentation part 41.7021959 magnetization Broyden mixing: rms(total) = 0.12287E-01 rms(broyden)= 0.12275E-01 rms(prec ) = 0.23692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 2.9593 2.5095 1.1571 1.1571 0.9313 0.9277 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78095.67969862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92777123 PAW double counting = 82309.82640522 -81913.39332237 entropy T*S EENTRO = 0.01197401 eigenvalues EBANDS = -5257.95447755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.32535896 eV energy without entropy = -845.33733297 energy(sigma->0) = -845.32935030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.2839876E-03 (-0.5063565E-03) number of electron 560.0000127 magnetization augmentation part 41.7075601 magnetization Broyden mixing: rms(total) = 0.14369E-01 rms(broyden)= 0.14362E-01 rms(prec ) = 0.19518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 3.1606 2.5410 1.1694 1.1694 1.1675 1.1675 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78113.73077844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01967495 PAW double counting = 82219.19703912 -81822.71392055 entropy T*S EENTRO = 0.01236757 eigenvalues EBANDS = -5240.04544673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.32507497 eV energy without entropy = -845.33744255 energy(sigma->0) = -845.32919750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3491822E-02 (-0.3742746E-03) number of electron 560.0000127 magnetization augmentation part 41.7052766 magnetization Broyden mixing: rms(total) = 0.97695E-02 rms(broyden)= 0.97576E-02 rms(prec ) = 0.13078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 3.5187 2.4590 2.1746 1.1748 1.1748 1.0562 0.9240 1.0060 1.0060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78125.26259604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05973329 PAW double counting = 82274.22654328 -81877.74761655 entropy T*S EENTRO = 0.01269874 eigenvalues EBANDS = -5228.55331862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.32856679 eV energy without entropy = -845.34126553 energy(sigma->0) = -845.33279971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.4780527E-02 (-0.1381984E-03) number of electron 560.0000127 magnetization augmentation part 41.7040521 magnetization Broyden mixing: rms(total) = 0.40674E-02 rms(broyden)= 0.40583E-02 rms(prec ) = 0.59892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7505 5.0673 2.7842 2.4509 1.0919 1.0919 1.1103 1.1103 0.9138 0.9422 0.9422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78136.24286992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09247987 PAW double counting = 82365.06208470 -81968.58840486 entropy T*S EENTRO = 0.01319612 eigenvalues EBANDS = -5217.60582233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33334732 eV energy without entropy = -845.34654343 energy(sigma->0) = -845.33774602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2410190E-02 (-0.5624395E-04) number of electron 560.0000127 magnetization augmentation part 41.7023432 magnetization Broyden mixing: rms(total) = 0.37621E-02 rms(broyden)= 0.37585E-02 rms(prec ) = 0.44836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7400 5.6014 2.7691 2.4725 1.0252 1.0252 1.0820 1.0820 1.1172 1.1172 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78141.82691607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10187026 PAW double counting = 82377.87382943 -81981.40495738 entropy T*S EENTRO = 0.01363019 eigenvalues EBANDS = -5212.02920305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33575751 eV energy without entropy = -845.34938770 energy(sigma->0) = -845.34030091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1044937E-02 (-0.2598580E-04) number of electron 560.0000127 magnetization augmentation part 41.7028979 magnetization Broyden mixing: rms(total) = 0.26571E-02 rms(broyden)= 0.26543E-02 rms(prec ) = 0.32050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6796 5.6923 2.7384 2.4535 0.9874 0.9874 1.1887 1.1887 1.1583 1.0329 1.0329 0.8475 0.8475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78143.04560569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09807304 PAW double counting = 82368.57182025 -81972.10237351 entropy T*S EENTRO = 0.01386562 eigenvalues EBANDS = -5210.80857127 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33680245 eV energy without entropy = -845.35066807 energy(sigma->0) = -845.34142432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.7647875E-03 (-0.2795678E-05) number of electron 560.0000127 magnetization augmentation part 41.7030144 magnetization Broyden mixing: rms(total) = 0.12933E-02 rms(broyden)= 0.12914E-02 rms(prec ) = 0.18652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8797 7.2100 3.1251 2.5397 2.3918 0.9726 0.9726 1.1479 1.1479 1.0366 1.0366 1.0312 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78143.67407266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09505512 PAW double counting = 82358.29248295 -81961.82342510 entropy T*S EENTRO = 0.01407726 eigenvalues EBANDS = -5210.17767392 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33756723 eV energy without entropy = -845.35164449 energy(sigma->0) = -845.34225965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.7889039E-03 (-0.6077628E-05) number of electron 560.0000127 magnetization augmentation part 41.7032870 magnetization Broyden mixing: rms(total) = 0.10959E-02 rms(broyden)= 0.10889E-02 rms(prec ) = 0.14094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7962 7.2770 3.1334 2.5548 2.3973 0.9541 0.9541 1.1117 1.1117 1.1345 0.9854 0.9854 0.9541 0.7965 0.7965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78144.79672421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09097145 PAW double counting = 82354.62653212 -81958.15864814 entropy T*S EENTRO = 0.01456041 eigenvalues EBANDS = -5209.05103688 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33835614 eV energy without entropy = -845.35291654 energy(sigma->0) = -845.34320961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.6574025E-04 (-0.4692842E-05) number of electron 560.0000127 magnetization augmentation part 41.7032742 magnetization Broyden mixing: rms(total) = 0.97209E-03 rms(broyden)= 0.96864E-03 rms(prec ) = 0.12886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7312 7.3483 3.2153 2.6186 2.4187 0.9803 0.9803 1.1529 1.0593 1.0593 1.0205 1.0205 0.8703 0.8703 0.6765 0.6765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78144.95263856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09207177 PAW double counting = 82354.60858754 -81958.14070197 entropy T*S EENTRO = 0.01477558 eigenvalues EBANDS = -5208.89650537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33842188 eV energy without entropy = -845.35319746 energy(sigma->0) = -845.34334707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.4244599E-04 (-0.4182525E-06) number of electron 560.0000127 magnetization augmentation part 41.7032877 magnetization Broyden mixing: rms(total) = 0.92158E-03 rms(broyden)= 0.92064E-03 rms(prec ) = 0.12525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7340 7.4725 3.2086 2.6543 2.4248 1.0882 1.0882 1.0034 1.0034 1.0877 1.0877 1.1395 1.0644 1.0644 0.8876 0.8876 0.5818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78145.05782029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09215719 PAW double counting = 82354.29712339 -81957.82902907 entropy T*S EENTRO = 0.01488581 eigenvalues EBANDS = -5208.79177048 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33846432 eV energy without entropy = -845.35335014 energy(sigma->0) = -845.34342626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2965965E-04 (-0.2551093E-06) number of electron 560.0000127 magnetization augmentation part 41.7033127 magnetization Broyden mixing: rms(total) = 0.99574E-03 rms(broyden)= 0.99385E-03 rms(prec ) = 0.13459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7033 7.4741 3.2387 1.3572 2.6274 2.4388 0.9217 0.9217 1.0213 1.0213 1.1195 1.1195 1.0862 1.0351 1.0351 0.9097 0.9097 0.7194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78145.24068613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09253629 PAW double counting = 82354.67195593 -81958.20339634 entropy T*S EENTRO = 0.01511013 eigenvalues EBANDS = -5208.61000298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33849398 eV energy without entropy = -845.35360411 energy(sigma->0) = -845.34353069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1905 total energy-change (2. order) : 0.1408748E-04 (-0.2972512E-06) number of electron 560.0000127 magnetization augmentation part 41.7032608 magnetization Broyden mixing: rms(total) = 0.89477E-03 rms(broyden)= 0.89317E-03 rms(prec ) = 0.11943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7648 7.5946 2.5295 3.3095 2.6239 2.4367 1.2151 1.2151 0.9972 0.9972 1.0932 1.0932 1.0986 1.0986 0.9752 0.9752 0.8949 0.8949 0.7234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78145.05173322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09228379 PAW double counting = 82354.17921880 -81957.71094831 entropy T*S EENTRO = 0.01482060 eigenvalues EBANDS = -5208.79811067 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33847990 eV energy without entropy = -845.35330049 energy(sigma->0) = -845.34342009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2301 total energy-change (2. order) :-0.6289640E-04 (-0.1934131E-05) number of electron 560.0000127 magnetization augmentation part 41.7031542 magnetization Broyden mixing: rms(total) = 0.96265E-03 rms(broyden)= 0.96063E-03 rms(prec ) = 0.11987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 7.7430 5.0740 3.5066 2.8374 2.4010 1.6316 1.2755 1.2755 1.0990 1.0990 0.9460 0.9460 1.0275 1.0275 0.9719 0.9719 0.7880 0.7558 0.7558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78144.96297379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09266927 PAW double counting = 82356.05729244 -81959.58855249 entropy T*S EENTRO = 0.01458914 eigenvalues EBANDS = -5208.88755648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33854279 eV energy without entropy = -845.35313194 energy(sigma->0) = -845.34340584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.4811156E-04 (-0.4273607E-05) number of electron 560.0000127 magnetization augmentation part 41.7031837 magnetization Broyden mixing: rms(total) = 0.11984E-02 rms(broyden)= 0.11896E-02 rms(prec ) = 0.13452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0113 7.7626 7.7848 3.6820 2.8161 2.4076 1.8126 1.2929 1.2929 0.9603 0.9603 1.0145 1.0145 0.9349 0.9349 1.0056 1.0056 0.9750 0.9750 0.8995 0.6942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78144.46739921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09187488 PAW double counting = 82356.75446315 -81960.28507585 entropy T*S EENTRO = 0.01396197 eigenvalues EBANDS = -5209.38240497 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33859090 eV energy without entropy = -845.35255288 energy(sigma->0) = -845.34324489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) :-0.4519054E-04 (-0.1363505E-04) number of electron 560.0000127 magnetization augmentation part 41.7032054 magnetization Broyden mixing: rms(total) = 0.19056E-02 rms(broyden)= 0.18975E-02 rms(prec ) = 0.20945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8069 8.0059 4.1397 3.7583 2.8260 2.4526 1.2016 1.4443 1.4443 1.3415 0.9044 0.9044 0.9948 0.9948 1.1428 1.0354 1.0354 0.9590 0.8887 0.8777 0.8777 0.7163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78143.82112158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09095803 PAW double counting = 82357.78327940 -81961.31349188 entropy T*S EENTRO = 0.01328618 eigenvalues EBANDS = -5210.02753537 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33863609 eV energy without entropy = -845.35192228 energy(sigma->0) = -845.34306482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.1650256E-04 (-0.9475547E-05) number of electron 560.0000127 magnetization augmentation part 41.7032973 magnetization Broyden mixing: rms(total) = 0.26779E-02 rms(broyden)= 0.26765E-02 rms(prec ) = 0.28584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7245 8.0135 3.4764 3.6973 1.7839 2.8389 2.4493 1.4217 1.4217 0.8917 0.8917 0.9786 0.9786 1.0709 1.0709 1.2691 1.2289 0.9979 0.8638 0.8638 0.8572 0.7357 0.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78144.41700128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09138171 PAW double counting = 82357.05540519 -81960.58560105 entropy T*S EENTRO = 0.01385339 eigenvalues EBANDS = -5209.43264667 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33861959 eV energy without entropy = -845.35247298 energy(sigma->0) = -845.34323739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) : 0.1899971E-05 (-0.2286722E-05) number of electron 560.0000127 magnetization augmentation part 41.7032973 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.21881812 -Hartree energ DENC = -78144.47856910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09151562 PAW double counting = 82356.97090588 -81960.50108810 entropy T*S EENTRO = 0.01392639 eigenvalues EBANDS = -5209.37129749 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.33861769 eV energy without entropy = -845.35254408 energy(sigma->0) = -845.34325982 -------------------------------------------------------------------------------------------------------- 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 -90.1743 2 -90.2189 3 -89.9791 4 -89.9799 5 -89.9069 6 -90.1948 7 -90.1799 8 -90.0652 9 -90.1658 10 -90.0021 11 -89.9590 12 -90.2538 13 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-.237E+01 0.771E+01 -.395E+00 -.258E-03 0.112E-02 0.245E-02 0.361E+02 -.400E+01 -.195E+03 -.409E+02 0.131E+01 0.201E+03 0.493E+01 0.257E+01 -.623E+01 -.185E-04 -.133E-03 0.212E-02 -.935E+02 -.190E+02 -.150E+03 0.102E+03 0.211E+02 0.150E+03 -.813E+01 -.210E+01 -.959E-01 -.927E-02 -.244E-02 0.855E-03 -.311E+02 -.319E+02 -.182E+03 0.361E+02 0.339E+02 0.189E+03 -.478E+01 -.113E+01 -.690E+01 -.142E-02 -.269E-02 -.557E-02 0.465E+02 -.646E+02 -.119E+03 -.477E+02 0.662E+02 0.117E+03 0.168E+01 -.164E+01 0.314E+01 0.264E-02 -.295E-02 0.529E-02 ----------------------------------------------------------------------------------------------- -.117E+03 -.813E+02 0.710E+02 0.270E-12 0.384E-12 0.313E-12 0.117E+03 0.814E+02 -.713E+02 0.111E-01 -.845E-02 0.276E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.003151 0.090343 0.170791 3.61639 1.20186 7.19583 -0.063398 -0.049890 0.022174 2.95661 0.86557 14.26311 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9.02305 -0.059401 -0.057275 0.201461 8.50944 5.88563 7.14719 0.065763 0.034907 0.113045 7.93733 6.39671 15.26535 0.056375 0.045267 -0.032361 5.86005 8.46696 3.45793 0.044697 0.002256 0.099512 5.72428 9.00627 10.85230 0.391465 -0.673098 0.700715 8.32562 8.27961 5.30484 0.004599 0.004988 -0.011671 8.17519 8.33430 12.77229 -0.043544 0.234695 -0.188882 9.39840 3.77691 15.24862 0.036776 -0.149359 -0.051981 5.27038 2.16458 15.24408 -0.245463 -0.268436 -0.194016 5.53880 5.02250 16.54181 0.027581 -0.112521 0.279050 0.67119 0.16173 2.42132 -0.009726 -0.010845 -0.017248 0.76780 0.29346 10.27278 -0.107200 0.015098 -0.089135 2.91128 2.35946 6.28834 0.001896 0.030431 -0.011329 2.94594 1.83038 12.94625 -0.062984 -0.140545 -0.112045 1.47831 2.63152 2.52086 0.011059 0.027296 -0.022934 1.49556 2.70844 9.72226 -0.026688 -0.178120 -0.124760 4.04844 4.78404 6.27610 0.020803 -0.096244 -0.053610 3.48984 4.25822 13.95032 -0.129577 -0.072797 -0.180211 4.50654 3.02370 4.31286 0.049070 -0.020240 -0.035614 4.34341 3.66693 11.26079 -0.478898 -0.657679 1.274883 2.14386 4.25717 4.55451 -0.060898 0.024032 -0.027236 1.91190 3.96250 12.03680 -0.034116 0.034156 -0.047616 2.57870 0.69806 8.34730 0.044150 -0.004766 -0.061927 1.47151 0.69884 14.92316 -0.022403 -0.018624 -0.022553 0.11021 1.42344 7.87481 -0.055502 0.019913 -0.070050 8.73002 2.25214 15.42502 0.018912 0.041002 0.032729 0.46855 5.08377 2.57039 -0.004551 0.000067 -0.010604 0.66453 5.14960 10.10374 -0.253267 0.169789 -0.467830 2.97805 7.24526 6.28421 -0.016883 0.072014 -0.054141 3.70578 6.71341 13.22597 0.099752 -0.092257 -0.031421 1.58928 7.44464 2.49881 0.009369 -0.014989 -0.019170 1.37728 7.59736 9.65529 -0.030599 0.098017 -0.023347 4.08337 9.68223 6.28579 0.019398 -0.052718 -0.025398 3.64980 9.19890 13.85357 0.004492 0.121405 0.069412 4.61780 7.90053 4.34818 0.035250 0.003538 -0.020705 4.25961 8.49336 11.33067 0.201110 -0.000107 -0.148306 2.24916 9.12422 4.50229 -0.044196 0.026091 -0.020343 1.80058 8.41704 12.17065 0.065477 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4.88460 6.07239 18.90417 0.193493 0.870059 -0.313932 3.97575 6.32783 17.16428 0.494865 -0.084992 1.775317 ----------------------------------------------------------------------------------- total drift: 0.077231 0.054373 0.019134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.3386176920 eV energy without entropy= -845.3525440795 energy(sigma->0) = -845.34325982 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.987 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.606 0.930 0.476 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.972 0.497 2.093 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.624 0.989 0.519 2.132 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.471 2.037 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.953 0.478 2.053 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.980 0.518 2.116 28 0.600 0.894 0.434 1.927 29 0.623 0.957 0.474 2.054 30 0.627 0.982 0.503 2.111 31 0.595 0.885 0.438 1.917 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.986 0.006 4.227 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 3.005 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.006 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.238 2.970 0.010 4.218 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.202 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 1.235 2.993 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.954 0.006 4.200 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.241 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.240 2.953 0.007 4.200 77 1.231 3.005 0.005 4.241 78 1.243 2.974 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.005 4.205 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.945 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.957 0.006 4.201 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.007 0.005 4.244 92 1.240 2.986 0.006 4.232 93 1.231 3.007 0.005 4.242 94 1.234 2.975 0.005 4.214 95 1.229 3.003 0.005 4.237 96 1.245 2.987 0.010 4.242 97 1.243 2.959 0.011 4.213 98 1.245 2.955 0.011 4.211 99 1.241 2.968 0.010 4.219 100 1.245 2.956 0.010 4.211 101 1.234 2.942 0.009 4.185 102 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 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.154 112 0.154 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.151 0.006 0.000 0.157 115 0.154 0.006 0.000 0.161 116 0.151 0.006 0.000 0.157 117 0.109 0.005 0.000 0.114 -------------------------------------------------- tot 108.04 239.30 16.09 363.43 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1085.726 User time (sec): 880.584 System time (sec): 205.142 Elapsed time (sec): 1085.924 Maximum memory used (kb): 946488. Average memory used (kb): N/A Minor page faults: 315488 Major page faults: 0 Voluntary context switches: 23661