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 06:53:24 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 1.63 35 1.64 45 1.64 78 1.65 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 0.344 0.348 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 0.330 0.592 0.618- 39 1.61 99 1.63 51 1.63 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 1.62 57 1.62 55 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 0.122 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 1.61 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 0.814 0.656 0.652- 92 1.61 97 1.63 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 1.65 88 1.68 86 1.72 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.541 0.222 0.651- 95 1.60 78 1.62 96 1.65 76 1.68 31 0.569 0.515 0.706- 95 1.64 92 1.65 100 1.67 94 1.75 101 2.20 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 0.552- 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 0.358 0.438 0.596- 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 1.64 46 0.011 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 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 0.688 0.565- 14 1.62 10 1.63 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 1.63 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 0.185 0.864 0.520- 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 0.539 0.679- 29 1.67 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 1.61 19 1.63 75 0.756 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.103 0.652- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.662- 30 1.62 3 1.65 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 1.65 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 0.886 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 0.656- 24 1.61 31 1.65 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.424 0.593 0.677- 10 1.66 31 1.75 95 0.551 0.351 0.693- 30 1.60 31 1.64 96 0.541 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.175 0.646 0.629- 114 0.97 10 1.63 100 0.668 0.502 0.764- 115 0.97 31 1.67 101 0.443 0.612 0.772- 116 1.02 117 1.06 31 2.20 102 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 0.228 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.118 0.614 0.660- 99 0.97 115 0.764 0.529 0.764- 100 0.97 116 0.503 0.620 0.808- 101 1.02 117 0.407 0.648 0.732- 101 1.06 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 0.303374620 0.088629140 0.608812050 0.097837850 0.396884080 0.149675610 0.090833690 0.381338180 0.462566510 0.348877110 0.370226080 0.228628800 0.343957260 0.348119510 0.537181690 0.126263950 0.630565070 0.381973250 0.377020630 0.623635060 0.306661370 0.330188750 0.591978570 0.617576440 0.110924510 0.895398760 0.146582620 0.085695800 0.875370290 0.463563250 0.357028540 0.871129810 0.228494140 0.343593630 0.838656710 0.539212060 0.622203930 0.172576020 0.386729050 0.866874770 0.098288940 0.308200490 0.811949800 0.122312810 0.617067040 0.594074430 0.368386390 0.148537670 0.597427490 0.424065810 0.460984870 0.844310140 0.346934370 0.229486500 0.836227870 0.353216280 0.536053970 0.629582630 0.678201850 0.385145050 0.873272220 0.604005720 0.305074550 0.813754090 0.656150690 0.651577870 0.601381020 0.868912000 0.147600060 0.587447680 0.924258020 0.463225340 0.854407730 0.849685990 0.226434890 0.839014730 0.855325220 0.545089730 0.964767360 0.387704280 0.650815230 0.541283020 0.222089150 0.650923870 0.569446780 0.515166340 0.706022180 0.068880470 0.016597420 0.103352750 0.078795040 0.030116140 0.438489050 0.298766660 0.242137380 0.268415090 0.302310700 0.187830440 0.552456080 0.151710360 0.270056660 0.107601940 0.153480100 0.277950270 0.414990090 0.415466680 0.490956790 0.267892510 0.358116900 0.438039900 0.595720270 0.462478430 0.310303500 0.184092420 0.445737650 0.376314110 0.480661710 0.220011690 0.436887430 0.194407420 0.196199960 0.406576760 0.513897030 0.264636230 0.071637870 0.356300840 0.150693840 0.071735040 0.637081630 0.011309780 0.146078830 0.336132900 0.895985700 0.230957400 0.658390300 0.048084850 0.521716000 0.109715960 0.068196260 0.528471950 0.431273550 0.305619540 0.743536570 0.268238630 0.379505330 0.688471170 0.564514350 0.163098530 0.763997970 0.106660480 0.141341520 0.779670260 0.412131620 0.419051070 0.993628100 0.268306190 0.374634310 0.943781450 0.591290280 0.473896150 0.810783380 0.185600020 0.437137360 0.871621810 0.483644420 0.230817350 0.936363140 0.192178080 0.184678020 0.864187290 0.519538690 0.274380060 0.578750610 0.358428320 0.026026410 0.643688400 0.326992240 0.921904400 0.538768810 0.678894560 0.555269620 0.989196100 0.104521440 0.572846940 0.081643320 0.441507980 0.814734990 0.196299270 0.256496980 0.784079130 0.200601510 0.556020190 0.647796590 0.238209030 0.108284560 0.656113790 0.326076100 0.410219240 0.876381810 0.446273250 0.283566260 0.920263930 0.429036070 0.585937240 0.972420920 0.330706880 0.185903040 0.943760340 0.327880310 0.487133410 0.713569880 0.406696550 0.194557140 0.703703030 0.436311410 0.514485680 0.756106810 0.098888730 0.359836870 0.665591530 0.102894660 0.651647660 0.505562790 0.187344010 0.337930610 0.394499470 0.148630500 0.662408870 0.551502030 0.490389150 0.105728730 0.585170850 0.580413760 0.438077880 0.823459700 0.697077910 0.251438030 0.834111870 0.717909990 0.586006380 0.651912480 0.737256710 0.107520710 0.645745510 0.832111690 0.410940420 0.886870190 0.946000990 0.281582690 0.885895700 0.978759580 0.593704380 0.982408670 0.836009010 0.182875660 0.933956330 0.829988440 0.486017190 0.724076780 0.910925840 0.191642820 0.691081990 0.907200540 0.519266290 0.773522520 0.623413830 0.359786520 0.665640100 0.583583590 0.655580630 0.517488120 0.682834440 0.334225970 0.423773980 0.592998290 0.676878870 0.551045170 0.350771710 0.693153570 0.541363610 0.269055310 0.583352730 0.829026160 0.778646550 0.698704040 0.121240000 0.366048490 0.673020030 0.174571250 0.646048840 0.628794190 0.668308120 0.501759960 0.764140490 0.442603300 0.612337300 0.772489180 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 0.614364290 0.227500030 0.560242040 0.080690620 0.014468780 0.618979450 0.768828550 0.857320480 0.694916480 0.148636120 0.269117400 0.674521270 0.118453660 0.613882970 0.660428940 0.763796410 0.528775020 0.764310130 0.502541790 0.619855900 0.808257010 0.407308270 0.647695710 0.732359220 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 0.30337462 0.08862914 0.60881205 0.09783785 0.39688408 0.14967561 0.09083369 0.38133818 0.46256651 0.34887711 0.37022608 0.22862880 0.34395726 0.34811951 0.53718169 0.12626395 0.63056507 0.38197325 0.37702063 0.62363506 0.30666137 0.33018875 0.59197857 0.61757644 0.11092451 0.89539876 0.14658262 0.08569580 0.87537029 0.46356325 0.35702854 0.87112981 0.22849414 0.34359363 0.83865671 0.53921206 0.62220393 0.17257602 0.38672905 0.86687477 0.09828894 0.30820049 0.81194980 0.12231281 0.61706704 0.59407443 0.36838639 0.14853767 0.59742749 0.42406581 0.46098487 0.84431014 0.34693437 0.22948650 0.83622787 0.35321628 0.53605397 0.62958263 0.67820185 0.38514505 0.87327222 0.60400572 0.30507455 0.81375409 0.65615069 0.65157787 0.60138102 0.86891200 0.14760006 0.58744768 0.92425802 0.46322534 0.85440773 0.84968599 0.22643489 0.83901473 0.85532522 0.54508973 0.96476736 0.38770428 0.65081523 0.54128302 0.22208915 0.65092387 0.56944678 0.51516634 0.70602218 0.06888047 0.01659742 0.10335275 0.07879504 0.03011614 0.43848905 0.29876666 0.24213738 0.26841509 0.30231070 0.18783044 0.55245608 0.15171036 0.27005666 0.10760194 0.15348010 0.27795027 0.41499009 0.41546668 0.49095679 0.26789251 0.35811690 0.43803990 0.59572027 0.46247843 0.31030350 0.18409242 0.44573765 0.37631411 0.48066171 0.22001169 0.43688743 0.19440742 0.19619996 0.40657676 0.51389703 0.26463623 0.07163787 0.35630084 0.15069384 0.07173504 0.63708163 0.01130978 0.14607883 0.33613290 0.89598570 0.23095740 0.65839030 0.04808485 0.52171600 0.10971596 0.06819626 0.52847195 0.43127355 0.30561954 0.74353657 0.26823863 0.37950533 0.68847117 0.56451435 0.16309853 0.76399797 0.10666048 0.14134152 0.77967026 0.41213162 0.41905107 0.99362810 0.26830619 0.37463431 0.94378145 0.59129028 0.47389615 0.81078338 0.18560002 0.43713736 0.87162181 0.48364442 0.23081735 0.93636314 0.19217808 0.18467802 0.86418729 0.51953869 0.27438006 0.57875061 0.35842832 0.02602641 0.64368840 0.32699224 0.92190440 0.53876881 0.67889456 0.55526962 0.98919610 0.10452144 0.57284694 0.08164332 0.44150798 0.81473499 0.19629927 0.25649698 0.78407913 0.20060151 0.55602019 0.64779659 0.23820903 0.10828456 0.65611379 0.32607610 0.41021924 0.87638181 0.44627325 0.28356626 0.92026393 0.42903607 0.58593724 0.97242092 0.33070688 0.18590304 0.94376034 0.32788031 0.48713341 0.71356988 0.40669655 0.19455714 0.70370303 0.43631141 0.51448568 0.75610681 0.09888873 0.35983687 0.66559153 0.10289466 0.65164766 0.50556279 0.18734401 0.33793061 0.39449947 0.14863050 0.66240887 0.55150203 0.49038915 0.10572873 0.58517085 0.58041376 0.43807788 0.82345970 0.69707791 0.25143803 0.83411187 0.71790999 0.58600638 0.65191248 0.73725671 0.10752071 0.64574551 0.83211169 0.41094042 0.88687019 0.94600099 0.28158269 0.88589570 0.97875958 0.59370438 0.98240867 0.83600901 0.18287566 0.93395633 0.82998844 0.48601719 0.72407678 0.91092584 0.19164282 0.69108199 0.90720054 0.51926629 0.77352252 0.62341383 0.35978652 0.66564010 0.58358359 0.65558063 0.51748812 0.68283444 0.33422597 0.42377398 0.59299829 0.67687887 0.55104517 0.35077171 0.69315357 0.54136361 0.26905531 0.58335273 0.82902616 0.77864655 0.69870404 0.12124000 0.36604849 0.67302003 0.17457125 0.64604884 0.62879419 0.66830812 0.50175996 0.76414049 0.44260330 0.61233730 0.77248918 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 0.61436429 0.22750003 0.56024204 0.08069062 0.01446878 0.61897945 0.76882855 0.85732048 0.69491648 0.14863612 0.26911740 0.67452127 0.11845366 0.61388297 0.66042894 0.76379641 0.52877502 0.76431013 0.50254179 0.61985590 0.80825701 0.40730827 0.64769571 0.73235922 position of ions in cartesian coordinates (Angst): 1.22250913 1.26131072 9.04343871 3.61638795 1.20185624 7.19583206 2.95617938 0.86363070 14.26305389 0.95336332 3.86736548 3.50655229 0.88511254 3.71588125 10.83686017 3.39957020 3.60760140 5.35624237 3.35162961 3.39218790 12.58492074 1.23035633 6.14442782 8.94874707 3.67380967 6.07689959 7.18436444 3.21746484 5.76842862 14.46838321 1.08088392 8.72505205 3.43409071 0.83504730 8.52988822 10.86021148 3.47900034 8.48856763 5.35308759 3.34808628 8.17213935 12.63248759 6.06295420 1.68163596 9.06016443 8.44710516 0.95775888 7.22042246 7.91189868 1.19185516 14.45644915 5.78885135 3.58967487 3.47989300 5.82152464 4.13223295 10.79980602 8.22722818 3.38063952 5.37633629 8.14847196 3.44185246 12.55850087 6.13485461 6.60861585 9.02305498 8.50944396 5.88562502 7.14718893 7.92948025 6.39374229 15.26495783 5.86004910 8.46695658 3.45792697 5.72427818 9.00626591 10.85229503 8.32562233 8.27961219 5.30484414 8.17562801 8.33456265 12.77018777 9.40100188 3.77791457 15.24709095 5.27443496 2.16410775 15.24963613 5.54887165 5.01994567 16.54046171 0.67119334 0.16173057 2.42131515 0.76780408 0.29346131 10.27278115 2.91127794 2.35946411 6.28834284 2.94581220 1.83027991 12.94276426 1.47831430 2.63151851 2.52086382 1.49555921 2.70843637 9.72225503 4.04844028 4.78404007 6.27610000 3.48960567 4.26840096 13.95634386 4.50653782 3.02369660 4.31285831 4.34341030 3.66692511 11.26078873 2.14386431 4.25717092 4.55451483 1.91183519 3.96181405 12.03941517 2.57870011 0.69806233 8.34730206 1.46840900 0.69900918 14.92534456 0.11020612 1.42343886 7.87481402 8.73077138 2.25052281 15.42455726 0.46855417 5.08376765 2.57039040 0.66452618 5.14959979 10.10373872 2.97805460 7.24525827 6.28420879 3.69802138 6.70868339 13.22526155 1.58928427 7.44464070 2.49880759 1.37727700 7.59735651 9.65528771 4.08336772 9.68223017 6.28579156 3.65055660 9.19650846 13.85255947 4.61779573 7.90053271 4.34817788 4.25960632 8.49336184 11.33066671 2.24915812 9.12422207 4.50228656 1.79956172 8.42091749 12.17158618 2.67364711 5.63953114 8.39714398 0.25360967 6.27230575 7.66066956 8.98333148 5.24993569 15.90492451 5.41072486 9.63904334 2.44869485 5.58200389 0.79555864 10.34350767 7.93903846 1.91280290 6.00912917 7.64031795 1.95472531 13.02626308 6.31233727 2.32118502 2.53685602 6.39338273 3.17738986 9.61048508 8.53974480 4.34862936 6.64329960 8.96734622 4.18066476 13.72715016 9.47558062 3.22251366 4.35527693 9.19630276 3.19497066 11.41240565 6.95325325 3.96298133 4.55802242 6.85710751 4.25155800 12.05320588 7.36774671 0.96360343 8.43014304 6.48573686 1.00263849 15.26659285 4.92636561 1.82553998 7.91693019 3.84412908 1.44830315 15.51870304 5.37401226 4.77850880 2.47697885 5.70209202 5.65573741 10.26314839 8.02405482 6.79255022 5.89060971 8.12785298 6.99554467 13.72876995 6.35244382 7.18406530 2.51896079 6.29235089 8.10836258 9.62738066 8.64194693 9.21813637 6.59682915 8.63245119 9.53734655 13.90911623 9.57290445 8.14633932 4.28435244 9.10076935 8.08767296 11.38625520 7.05563585 8.87635288 4.48974666 6.73412406 8.84005237 12.16520448 7.53745096 6.07474385 8.42896346 6.48621014 5.68662525 15.35873321 5.04256984 6.65375729 7.83013907 4.12938927 5.77836510 15.85770157 5.36956047 3.41803179 16.23898003 5.27522025 2.62176104 13.66660109 8.07829619 7.58738115 16.36901466 1.18140136 3.56689362 15.76729790 1.70107812 6.29530663 14.73118907 6.51220818 4.88930961 17.90203887 4.31286819 5.96681060 18.09762931 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 5.98656224 2.21683309 13.12517124 0.78627522 0.14098842 14.50125248 7.49171142 8.35400510 16.28028092 1.44835792 2.62236606 15.80246847 1.15425037 5.98187210 15.47231787 7.44267663 5.15255300 17.90601315 4.89692802 6.04007424 18.93558659 3.96894212 6.31135426 17.15747745 -------------------------------------------------------------------------------------------------------- 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 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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 1349 Maximum index for augmentation-charges 1363 (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) : 0.4239543E+04 (-0.2386103E+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 = 46153.12672203 -Hartree energ DENC = -76261.65329678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24843787 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00332019 eigenvalues EBANDS = -1925.24214865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.54295106 eV energy without entropy = 4239.53963087 energy(sigma->0) = 4239.54184433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4665909E+04 (-0.4570875E+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 = 46153.12672203 -Hartree energ DENC = -76261.65329678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24843787 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00963154 eigenvalues EBANDS = -6591.15728166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.36587060 eV energy without entropy = -426.37550214 energy(sigma->0) = -426.36908111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5150948E+03 (-0.5128186E+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 = 46153.12672203 -Hartree energ DENC = -76261.65329678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24843787 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01196079 eigenvalues EBANDS = -7106.25441835 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.46067803 eV energy without entropy = -941.47263883 energy(sigma->0) = -941.46466496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1234334E+02 (-0.1229666E+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 = 46153.12672203 -Hartree energ DENC = -76261.65329678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24843787 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01198060 eigenvalues EBANDS = -7118.59777603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.80401590 eV energy without entropy = -953.81599651 energy(sigma->0) = -953.80800944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4060089E+00 (-0.4054697E+00) number of electron 560.0000104 magnetization augmentation part 51.9195592 magnetization Broyden mixing: rms(total) = 0.81183E+01 rms(broyden)= 0.81127E+01 rms(prec ) = 0.84304E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -76261.65329678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24843787 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01196816 eigenvalues EBANDS = -7119.00377247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.21002478 eV energy without entropy = -954.22199294 energy(sigma->0) = -954.21401417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1081666E+03 (-0.4704116E+02) number of electron 560.0000088 magnetization augmentation part 42.2784509 magnetization Broyden mixing: rms(total) = 0.37532E+01 rms(broyden)= 0.37509E+01 rms(prec ) = 0.37861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -77576.41659811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.05021602 PAW double counting = 45860.77313154 -45464.18525150 entropy T*S EENTRO = 0.01159761 eigenvalues EBANDS = -5756.12041483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.04342625 eV energy without entropy = -846.05502386 energy(sigma->0) = -846.04729212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4539365E+00 (-0.1459811E+01) number of electron 560.0000087 magnetization augmentation part 41.5874115 magnetization Broyden mixing: rms(total) = 0.14558E+01 rms(broyden)= 0.14556E+01 rms(prec ) = 0.14842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.2765 1.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -77793.01885372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12476663 PAW double counting = 65438.08225010 -65041.20774470 entropy T*S EENTRO = 0.01160088 eigenvalues EBANDS = -5550.42540197 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.58948976 eV energy without entropy = -845.60109063 energy(sigma->0) = -845.59335672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3470132E+00 (-0.9725813E-01) number of electron 560.0000087 magnetization augmentation part 41.8035883 magnetization Broyden mixing: rms(total) = 0.59501E+00 rms(broyden)= 0.59500E+00 rms(prec ) = 0.61293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5595 1.0863 1.0863 2.5058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -77897.92090402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.01439161 PAW double counting = 75363.07163398 -74966.25311451 entropy T*S EENTRO = 0.01167331 eigenvalues EBANDS = -5449.01004993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.24247654 eV energy without entropy = -845.25414985 energy(sigma->0) = -845.24636764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6776764E-01 (-0.4278975E-01) number of electron 560.0000087 magnetization augmentation part 41.7263164 magnetization Broyden mixing: rms(total) = 0.86340E-01 rms(broyden)= 0.86295E-01 rms(prec ) = 0.98978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 2.5181 1.0349 1.0349 1.3883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78033.59138285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94111948 PAW double counting = 83228.48804099 -82832.25318873 entropy T*S EENTRO = 0.01184498 eigenvalues EBANDS = -5318.61503579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17470890 eV energy without entropy = -845.18655388 energy(sigma->0) = -845.17865723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.3899632E-02 (-0.6702853E-02) number of electron 560.0000087 magnetization augmentation part 41.6873798 magnetization Broyden mixing: rms(total) = 0.57539E-01 rms(broyden)= 0.57510E-01 rms(prec ) = 0.68264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.5570 1.6653 1.0241 1.0241 0.6957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78060.37653121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46194157 PAW double counting = 82770.72750561 -82374.45141387 entropy T*S EENTRO = 0.01200502 eigenvalues EBANDS = -5292.38820941 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17080927 eV energy without entropy = -845.18281429 energy(sigma->0) = -845.17481094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6146224E-02 (-0.7070535E-03) number of electron 560.0000087 magnetization augmentation part 41.6993382 magnetization Broyden mixing: rms(total) = 0.31519E-01 rms(broyden)= 0.31515E-01 rms(prec ) = 0.43257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.5009 2.2758 1.0298 1.0298 1.0119 1.0119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78075.63632981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60306180 PAW double counting = 82556.10845109 -82159.74672045 entropy T*S EENTRO = 0.01226459 eigenvalues EBANDS = -5277.34928328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16466305 eV energy without entropy = -845.17692763 energy(sigma->0) = -845.16875124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5924694E-02 (-0.6777398E-03) number of electron 560.0000087 magnetization augmentation part 41.6997194 magnetization Broyden mixing: rms(total) = 0.12408E-01 rms(broyden)= 0.12394E-01 rms(prec ) = 0.23920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 2.9674 2.5071 1.1612 1.1612 0.9379 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78097.84543143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75879737 PAW double counting = 82238.57285071 -81842.14209209 entropy T*S EENTRO = 0.01314650 eigenvalues EBANDS = -5255.35990243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.15873835 eV energy without entropy = -845.17188485 energy(sigma->0) = -845.16312052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.6073478E-03 (-0.5409898E-03) number of electron 560.0000087 magnetization augmentation part 41.7053473 magnetization Broyden mixing: rms(total) = 0.14760E-01 rms(broyden)= 0.14746E-01 rms(prec ) = 0.20084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 3.1291 2.5351 1.1365 1.1365 1.2408 1.1190 0.9118 0.8798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78116.36714288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85105170 PAW double counting = 82150.50920990 -81754.02875891 entropy T*S EENTRO = 0.01505370 eigenvalues EBANDS = -5236.98143754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.15813100 eV energy without entropy = -845.17318471 energy(sigma->0) = -845.16314890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2735226E-02 (-0.4296779E-03) number of electron 560.0000087 magnetization augmentation part 41.7032959 magnetization Broyden mixing: rms(total) = 0.12181E-01 rms(broyden)= 0.12124E-01 rms(prec ) = 0.16289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 3.1384 2.5305 1.3139 1.1018 1.1018 1.1012 0.9286 0.8142 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78128.02739450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88823973 PAW double counting = 82204.85257796 -81808.37741686 entropy T*S EENTRO = 0.01879645 eigenvalues EBANDS = -5225.35956203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16086623 eV energy without entropy = -845.17966268 energy(sigma->0) = -845.16713171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5865087E-03 (-0.1657441E-03) number of electron 560.0000088 magnetization augmentation part 41.7037394 magnetization Broyden mixing: rms(total) = 0.14731E-01 rms(broyden)= 0.14673E-01 rms(prec ) = 0.19328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 3.1403 2.5137 1.3848 1.0574 1.0574 1.1103 0.9303 0.8509 0.8509 0.5344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78131.56529089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89621912 PAW double counting = 82228.01088656 -81831.53677705 entropy T*S EENTRO = 0.02228677 eigenvalues EBANDS = -5221.83267028 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16145274 eV energy without entropy = -845.18373951 energy(sigma->0) = -845.16888166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.5528104E-03 (-0.3453293E-04) number of electron 560.0000088 magnetization augmentation part 41.7033683 magnetization Broyden mixing: rms(total) = 0.12556E-01 rms(broyden)= 0.12551E-01 rms(prec ) = 0.16541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 3.3104 2.4982 0.9494 1.7306 1.2778 1.2778 1.0943 1.0003 1.0003 0.9072 0.4938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78131.58316774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89688913 PAW double counting = 82239.82640487 -81843.35330789 entropy T*S EENTRO = 0.02036391 eigenvalues EBANDS = -5221.81308084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16200555 eV energy without entropy = -845.18236945 energy(sigma->0) = -845.16879352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2553787E-02 (-0.1243773E-03) number of electron 560.0000087 magnetization augmentation part 41.7023926 magnetization Broyden mixing: rms(total) = 0.10109E-01 rms(broyden)= 0.10084E-01 rms(prec ) = 0.12792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 4.8407 2.7102 2.4765 1.1691 1.0794 1.0794 1.0782 1.0782 0.9731 0.9731 0.8261 0.6510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78136.16782358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91066214 PAW double counting = 82266.17759437 -81869.70480683 entropy T*S EENTRO = 0.01814744 eigenvalues EBANDS = -5217.24222588 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16455934 eV energy without entropy = -845.18270677 energy(sigma->0) = -845.17060848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) :-0.3375124E-02 (-0.1209703E-03) number of electron 560.0000087 magnetization augmentation part 41.7004590 magnetization Broyden mixing: rms(total) = 0.81229E-02 rms(broyden)= 0.80811E-02 rms(prec ) = 0.94093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5687 5.0676 2.6986 2.5125 1.2586 1.1631 1.1631 1.0157 1.0157 1.0542 1.0542 0.9261 0.9261 0.5379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78141.66485826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92120384 PAW double counting = 82300.27278492 -81903.80438931 entropy T*S EENTRO = 0.01549620 eigenvalues EBANDS = -5211.75206487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16793446 eV energy without entropy = -845.18343066 energy(sigma->0) = -845.17309986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) :-0.1293332E-02 (-0.7526195E-04) number of electron 560.0000087 magnetization augmentation part 41.7007933 magnetization Broyden mixing: rms(total) = 0.88287E-02 rms(broyden)= 0.88118E-02 rms(prec ) = 0.98840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 5.0917 1.2472 2.7079 2.5102 1.1451 1.1451 1.0211 1.0211 1.0578 1.0578 0.9207 0.9207 0.5402 0.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78141.46116696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91868861 PAW double counting = 82295.90005736 -81899.43170456 entropy T*S EENTRO = 0.01378087 eigenvalues EBANDS = -5211.95277613 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16922779 eV energy without entropy = -845.18300866 energy(sigma->0) = -845.17382141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1998682E-03 (-0.4156629E-04) number of electron 560.0000087 magnetization augmentation part 41.7009730 magnetization Broyden mixing: rms(total) = 0.93256E-02 rms(broyden)= 0.93242E-02 rms(prec ) = 0.10406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 5.0885 2.7140 2.5013 1.2461 1.1299 1.1299 1.0258 1.0258 1.0590 1.0590 0.9162 0.9162 0.5507 0.1747 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78141.30315780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91837672 PAW double counting = 82295.02123442 -81898.55286053 entropy T*S EENTRO = 0.01360310 eigenvalues EBANDS = -5212.11051658 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16942766 eV energy without entropy = -845.18303076 energy(sigma->0) = -845.17396202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.5260099E-04 (-0.6817762E-06) number of electron 560.0000087 magnetization augmentation part 41.7009554 magnetization Broyden mixing: rms(total) = 0.93983E-02 rms(broyden)= 0.93982E-02 rms(prec ) = 0.10480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 5.0805 2.7201 2.5007 1.2452 1.1405 1.1405 1.0203 1.0203 1.0594 1.0594 0.9171 0.9171 0.5336 0.4070 0.4070 0.2959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78141.29524421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91839701 PAW double counting = 82295.58563358 -81899.11726270 entropy T*S EENTRO = 0.01357059 eigenvalues EBANDS = -5212.11846755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16948026 eV energy without entropy = -845.18305085 energy(sigma->0) = -845.17400379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.4982965E-04 (-0.3938287E-06) number of electron 560.0000087 magnetization augmentation part 41.7009858 magnetization Broyden mixing: rms(total) = 0.95634E-02 rms(broyden)= 0.95634E-02 rms(prec ) = 0.10641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 5.0788 2.7193 2.5018 1.2363 1.1329 1.1329 1.0270 1.0270 1.0594 1.0594 0.9164 0.9164 0.5552 0.5878 0.5878 0.4907 0.4907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78141.27309688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91826663 PAW double counting = 82295.95078369 -81899.48203101 entropy T*S EENTRO = 0.01352416 eigenvalues EBANDS = -5212.14086969 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16953009 eV energy without entropy = -845.18305424 energy(sigma->0) = -845.17403814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.4389165E-03 (-0.1872183E-04) number of electron 560.0000087 magnetization augmentation part 41.7012799 magnetization Broyden mixing: rms(total) = 0.13142E-01 rms(broyden)= 0.13142E-01 rms(prec ) = 0.14121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 5.0284 2.7192 2.5090 1.4859 1.1194 1.1194 1.1327 1.1327 1.0049 1.0049 1.0774 1.0774 1.0574 1.0574 0.9182 0.9182 0.5977 0.5977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78141.27949661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91628285 PAW double counting = 82307.13553883 -81910.66294847 entropy T*S EENTRO = 0.01328231 eigenvalues EBANDS = -5212.13652094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16996901 eV energy without entropy = -845.18325132 energy(sigma->0) = -845.17439644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.4071279E-04 (-0.3080832E-05) number of electron 560.0000087 magnetization augmentation part 41.7011487 magnetization Broyden mixing: rms(total) = 0.11668E-01 rms(broyden)= 0.11668E-01 rms(prec ) = 0.12714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 5.0782 2.7434 2.4978 1.1794 1.1794 1.3431 1.3431 1.2806 1.2806 0.9069 0.9069 1.0536 1.0536 1.0645 1.0645 0.9165 0.9165 0.6224 0.6224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78140.96153674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91621745 PAW double counting = 82301.57706209 -81905.10602287 entropy T*S EENTRO = 0.01309076 eigenvalues EBANDS = -5212.45271343 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17000972 eV energy without entropy = -845.18310048 energy(sigma->0) = -845.17437331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.8410094E-04 (-0.6051130E-04) number of electron 560.0000087 magnetization augmentation part 41.7012876 magnetization Broyden mixing: rms(total) = 0.21262E-01 rms(broyden)= 0.21259E-01 rms(prec ) = 0.22176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 5.1453 2.7411 2.4986 1.7853 1.7853 1.2310 1.2310 1.3307 1.3307 0.9243 0.9243 1.0554 1.0554 1.0675 1.0675 0.9120 0.9120 0.6193 0.6193 0.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78142.93569218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91730583 PAW double counting = 82323.40645870 -81926.93086317 entropy T*S EENTRO = 0.01444367 eigenvalues EBANDS = -5210.48563970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17009382 eV energy without entropy = -845.18453749 energy(sigma->0) = -845.17490838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.1541822E-03 (-0.3295364E-04) number of electron 560.0000087 magnetization augmentation part 41.7013931 magnetization Broyden mixing: rms(total) = 0.25118E-01 rms(broyden)= 0.25115E-01 rms(prec ) = 0.26129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 5.1103 2.7363 2.4923 1.7078 1.7078 1.1802 1.1802 1.3509 1.3509 0.9341 0.9341 1.0683 1.0683 1.0637 1.0637 0.9107 0.9107 0.6151 0.6151 0.5472 0.5265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78143.92852969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91775325 PAW double counting = 82329.50518886 -81933.02815065 entropy T*S EENTRO = 0.01569956 eigenvalues EBANDS = -5209.49579398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16993964 eV energy without entropy = -845.18563920 energy(sigma->0) = -845.17517282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 4506 total energy-change (2. order) :-0.1631079E-02 (-0.7380814E-04) number of electron 560.0000087 magnetization augmentation part 41.7012409 magnetization Broyden mixing: rms(total) = 0.31557E-01 rms(broyden)= 0.31554E-01 rms(prec ) = 0.32515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 5.1332 1.7648 2.3266 2.3266 2.7581 2.4867 1.1656 1.1656 1.2317 1.2317 0.9364 0.9364 1.0295 1.0295 1.0662 1.0662 0.9197 0.9197 0.6404 0.6404 0.6197 0.6197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78142.27350226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91344842 PAW double counting = 82341.52039058 -81945.03694725 entropy T*S EENTRO = 0.01320848 eigenvalues EBANDS = -5211.15206171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17157072 eV energy without entropy = -845.18477920 energy(sigma->0) = -845.17597354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4866 total energy-change (2. order) :-0.2888203E-02 (-0.3391838E-03) number of electron 560.0000087 magnetization augmentation part 41.7006624 magnetization Broyden mixing: rms(total) = 0.38312E-01 rms(broyden)= 0.38309E-01 rms(prec ) = 0.39998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 5.2312 2.7617 2.4851 1.9182 1.9182 1.3027 1.0946 1.0849 1.0849 1.0001 1.0001 1.1084 1.1084 1.0285 1.0285 1.0679 1.0679 0.9332 0.9158 0.6688 0.6688 0.6241 0.6241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78138.58391109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90830093 PAW double counting = 82346.23260798 -81949.74670503 entropy T*S EENTRO = 0.01173174 eigenvalues EBANDS = -5214.84037646 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17445892 eV energy without entropy = -845.18619066 energy(sigma->0) = -845.17836950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.6330701E-03 (-0.1634189E-03) number of electron 560.0000087 magnetization augmentation part 41.7010212 magnetization Broyden mixing: rms(total) = 0.40913E-01 rms(broyden)= 0.40912E-01 rms(prec ) = 0.42523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 5.2570 2.7540 2.4903 1.3992 1.6046 1.6046 1.0595 1.0595 1.2365 1.2365 1.0526 1.0526 1.0442 1.0442 1.0644 1.0644 0.9374 0.9198 0.6598 0.6598 0.6207 0.6207 0.5964 0.5964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78139.69440574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91051099 PAW double counting = 82344.94737243 -81948.46221638 entropy T*S EENTRO = 0.01187659 eigenvalues EBANDS = -5213.73085676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17382585 eV energy without entropy = -845.18570244 energy(sigma->0) = -845.17778471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) :-0.1366639E-03 (-0.2404626E-04) number of electron 560.0000087 magnetization augmentation part 41.7012326 magnetization Broyden mixing: rms(total) = 0.44545E-01 rms(broyden)= 0.44545E-01 rms(prec ) = 0.46119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 5.2887 2.7579 2.4942 1.7048 1.8669 1.8669 1.1674 1.1674 1.3864 1.3864 0.7929 0.7929 1.0392 1.0392 1.0370 1.0370 1.0665 1.0665 0.9259 0.9259 0.6640 0.6640 0.6192 0.6192 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78140.44137336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90967410 PAW double counting = 82352.13202540 -81955.64492170 entropy T*S EENTRO = 0.01198100 eigenvalues EBANDS = -5212.98524097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17396251 eV energy without entropy = -845.18594351 energy(sigma->0) = -845.17795618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4533 total energy-change (2. order) :-0.1120938E-02 (-0.2734648E-04) number of electron 560.0000087 magnetization augmentation part 41.7013709 magnetization Broyden mixing: rms(total) = 0.48801E-01 rms(broyden)= 0.48800E-01 rms(prec ) = 0.50620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 5.4631 2.4205 2.4205 2.7755 2.4660 1.9823 1.9823 1.2135 1.2135 1.0786 1.0786 1.1027 1.1027 1.0419 1.0419 1.0724 1.0724 0.6401 0.6401 0.9726 0.8846 0.6578 0.6578 0.6041 0.5815 0.5815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78139.82869251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90742325 PAW double counting = 82359.97480961 -81963.48629659 entropy T*S EENTRO = 0.01181671 eigenvalues EBANDS = -5213.59803695 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17508345 eV energy without entropy = -845.18690016 energy(sigma->0) = -845.17902236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 4857 total energy-change (2. order) : 0.2492799E-02 (-0.1929368E-03) number of electron 560.0000087 magnetization augmentation part 41.7015571 magnetization Broyden mixing: rms(total) = 0.39101E-01 rms(broyden)= 0.39100E-01 rms(prec ) = 0.40372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 5.3603 6.1462 2.5289 2.9204 2.4297 1.2060 1.2060 1.9664 1.9664 1.4252 1.2606 1.2606 0.7332 0.7332 1.0410 1.0410 0.9838 0.9838 0.7955 0.7955 0.8644 0.6465 0.6465 0.6326 0.6326 0.6153 0.6153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78142.62394082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91149994 PAW double counting = 82345.68390509 -81949.19656946 entropy T*S EENTRO = 0.01295331 eigenvalues EBANDS = -5210.80433174 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.17259065 eV energy without entropy = -845.18554396 energy(sigma->0) = -845.17690842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4614 total energy-change (2. order) : 0.7262231E-02 (-0.2483467E-02) number of electron 560.0000088 magnetization augmentation part 41.6998143 magnetization Broyden mixing: rms(total) = 0.32387E-01 rms(broyden)= 0.32072E-01 rms(prec ) = 0.36497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 6.2574 5.4088 2.5597 2.9745 2.4223 1.2062 1.2062 1.7796 1.7796 1.8267 1.2095 1.2095 1.0161 1.0161 0.9935 0.9935 0.8950 0.8950 0.7045 0.7045 0.8607 0.6136 0.6136 0.6314 0.6314 0.5890 0.5890 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78149.49464007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92998430 PAW double counting = 82290.45956078 -81893.98581538 entropy T*S EENTRO = 0.02964040 eigenvalues EBANDS = -5203.94795147 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16532842 eV energy without entropy = -845.19496882 energy(sigma->0) = -845.17520855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.3234709E-03 (-0.9120615E-03) number of electron 560.0000088 magnetization augmentation part 41.7002893 magnetization Broyden mixing: rms(total) = 0.26499E-01 rms(broyden)= 0.26485E-01 rms(prec ) = 0.30388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 6.3602 5.1170 2.5659 2.9876 2.4124 1.2062 1.2062 1.7954 1.7954 1.8265 1.2498 1.2498 0.9143 0.9143 1.0270 1.0270 0.9805 0.9805 0.7089 0.7089 0.8594 0.6543 0.6543 0.6260 0.6260 0.5410 0.5410 0.1301 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78150.34690737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92873668 PAW double counting = 82296.47362593 -81899.99803140 entropy T*S EENTRO = 0.03037705 eigenvalues EBANDS = -5203.09669886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16500495 eV energy without entropy = -845.19538200 energy(sigma->0) = -845.17513063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) :-0.9089462E-03 (-0.2214427E-04) number of electron 560.0000088 magnetization augmentation part 41.7004768 magnetization Broyden mixing: rms(total) = 0.30315E-01 rms(broyden)= 0.30312E-01 rms(prec ) = 0.34718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 6.3669 5.1149 2.5643 2.9872 2.4098 1.2062 1.2062 1.7937 1.7937 1.8293 1.2520 1.2520 0.9148 0.9148 1.0283 1.0283 0.9801 0.9801 0.7097 0.7097 0.8605 0.6544 0.6544 0.6267 0.6267 0.5407 0.5407 0.0747 0.0747 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78149.60896634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92633534 PAW double counting = 82301.75420541 -81905.27615119 entropy T*S EENTRO = 0.02927587 eigenvalues EBANDS = -5203.83450601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16591390 eV energy without entropy = -845.19518977 energy(sigma->0) = -845.17567252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.3070720E-03 (-0.1315228E-04) number of electron 560.0000088 magnetization augmentation part 41.7005044 magnetization Broyden mixing: rms(total) = 0.30497E-01 rms(broyden)= 0.30497E-01 rms(prec ) = 0.35000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 6.3937 5.0922 2.5664 2.9933 2.4039 1.2062 1.2062 1.7730 1.7730 1.8580 1.2591 1.2591 0.9197 0.9197 1.0327 1.0327 0.9813 0.9813 0.7112 0.7112 0.8624 0.6579 0.6579 0.6262 0.6262 0.5213 0.5213 0.2661 0.2661 0.2089 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78149.26751306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92620961 PAW double counting = 82299.72315442 -81903.24530806 entropy T*S EENTRO = 0.02883299 eigenvalues EBANDS = -5204.17548988 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16622097 eV energy without entropy = -845.19505396 energy(sigma->0) = -845.17583196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 2220 total energy-change (2. order) :-0.2361165E-03 (-0.1244919E-05) number of electron 560.0000088 magnetization augmentation part 41.7004783 magnetization Broyden mixing: rms(total) = 0.30199E-01 rms(broyden)= 0.30199E-01 rms(prec ) = 0.34689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 6.5773 4.6761 2.6051 2.9742 2.3699 1.2066 1.2066 1.9705 1.6532 1.6532 1.2892 1.2892 0.6959 0.6959 0.9452 0.9452 1.0273 1.0273 0.9683 0.9683 0.7157 0.7157 0.7909 0.7797 0.6596 0.6596 0.5807 0.5813 0.5813 0.2479 0.3737 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78149.08350818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92598888 PAW double counting = 82298.45842219 -81901.98112657 entropy T*S EENTRO = 0.02855026 eigenvalues EBANDS = -5204.35867668 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16645708 eV energy without entropy = -845.19500734 energy(sigma->0) = -845.17597384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 4245 total energy-change (2. order) :-0.1669813E-02 (-0.2693524E-04) number of electron 560.0000088 magnetization augmentation part 41.7002809 magnetization Broyden mixing: rms(total) = 0.23651E-01 rms(broyden)= 0.23628E-01 rms(prec ) = 0.27254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 6.7798 4.6426 2.6381 3.0474 2.3817 2.3817 1.2070 1.2070 1.5343 1.5343 0.8730 0.8730 1.1829 1.1829 1.0366 1.0366 0.9292 0.9292 0.8730 0.8730 0.7676 0.7676 0.7029 0.7029 0.8310 0.6620 0.6620 0.6435 0.6435 0.4602 0.4253 0.4253 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78147.76529515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92525779 PAW double counting = 82291.09475997 -81894.62111104 entropy T*S EENTRO = 0.02529370 eigenvalues EBANDS = -5205.67092519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16812690 eV energy without entropy = -845.19342060 energy(sigma->0) = -845.17655813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2710800E-03 (-0.2185330E-04) number of electron 560.0000088 magnetization augmentation part 41.7001720 magnetization Broyden mixing: rms(total) = 0.23882E-01 rms(broyden)= 0.23882E-01 rms(prec ) = 0.27922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 6.9752 4.4733 2.7044 3.0628 2.3846 2.3846 1.2072 1.2072 1.0705 1.0705 1.5249 1.5249 0.7523 0.7523 1.1338 1.1338 0.7482 0.7482 1.0409 1.0409 0.8604 0.8604 0.9139 0.9139 0.7984 0.7050 0.7050 0.6738 0.6738 0.4899 0.4899 0.4249 0.4249 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78148.01450495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92677267 PAW double counting = 82280.78011705 -81884.31150160 entropy T*S EENTRO = 0.02594937 eigenvalues EBANDS = -5205.41912354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16839798 eV energy without entropy = -845.19434735 energy(sigma->0) = -845.17704777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.3649967E-03 (-0.5477054E-05) number of electron 560.0000088 magnetization augmentation part 41.7005561 magnetization Broyden mixing: rms(total) = 0.26370E-01 rms(broyden)= 0.26368E-01 rms(prec ) = 0.30666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 7.0358 4.1114 2.8211 3.0985 2.4374 2.4374 1.2073 1.2073 1.4404 1.4404 1.5175 1.5175 0.7190 0.7190 1.1112 1.1112 0.7398 0.7398 1.0400 1.0400 0.8601 0.8601 0.9088 0.9088 0.7842 0.7842 0.7909 0.6379 0.6379 0.5425 0.5425 0.4583 0.2497 0.4071 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78148.51701349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92507735 PAW double counting = 82286.20703908 -81889.73779742 entropy T*S EENTRO = 0.02696593 eigenvalues EBANDS = -5204.91619745 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16803298 eV energy without entropy = -845.19499891 energy(sigma->0) = -845.17702162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1428738E-03 (-0.1267855E-04) number of electron 560.0000088 magnetization augmentation part 41.7009362 magnetization Broyden mixing: rms(total) = 0.28211E-01 rms(broyden)= 0.28211E-01 rms(prec ) = 0.32423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 7.0648 4.1245 2.8420 3.1325 2.4398 2.4398 1.6062 1.6062 1.2073 1.2073 1.5262 1.5262 0.7076 0.7076 1.1396 1.1396 1.0509 1.0509 0.7352 0.7352 0.8750 0.8750 0.9093 0.9093 0.8476 0.6883 0.6883 0.6321 0.6321 0.6148 0.6148 0.4105 0.4105 0.4484 0.4484 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78148.79662209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92362900 PAW double counting = 82292.62538324 -81896.15514089 entropy T*S EENTRO = 0.02721493 eigenvalues EBANDS = -5204.63624731 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16789011 eV energy without entropy = -845.19510504 energy(sigma->0) = -845.17696175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) : 0.6763838E-03 (-0.2017724E-05) number of electron 560.0000088 magnetization augmentation part 41.7009444 magnetization Broyden mixing: rms(total) = 0.30822E-01 rms(broyden)= 0.30819E-01 rms(prec ) = 0.35449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 7.1088 4.1536 2.8134 3.1316 2.4621 2.4621 1.2073 1.2073 1.5324 1.5324 1.5110 1.5110 0.5894 0.7375 0.7375 1.1241 1.1241 1.0558 1.0558 0.7376 0.7376 0.8796 0.8796 0.8869 0.8869 0.8872 0.7397 0.7397 0.6282 0.6282 0.6071 0.6071 0.4119 0.4119 0.4728 0.4728 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78149.36566372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92417755 PAW double counting = 82292.54253355 -81896.07306209 entropy T*S EENTRO = 0.02873600 eigenvalues EBANDS = -5204.06782803 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16721372 eV energy without entropy = -845.19594972 energy(sigma->0) = -845.17679239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) :-0.2412154E-03 (-0.2057744E-05) number of electron 560.0000088 magnetization augmentation part 41.7009026 magnetization Broyden mixing: rms(total) = 0.29293E-01 rms(broyden)= 0.29292E-01 rms(prec ) = 0.33693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 7.1080 4.1247 2.8538 3.1169 2.4763 2.4763 1.6121 1.6121 1.2073 1.2073 1.5381 1.5381 0.7280 0.7280 0.8147 0.8147 1.1104 1.1104 1.0605 1.0605 0.7429 0.7429 0.9866 0.8795 0.8795 0.8436 0.8436 0.7681 0.7681 0.6255 0.6255 0.5913 0.5913 0.4128 0.4128 0.4809 0.4809 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78149.14363991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92453938 PAW double counting = 82293.35889762 -81896.88852727 entropy T*S EENTRO = 0.02781509 eigenvalues EBANDS = -5204.29043287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16745494 eV energy without entropy = -845.19527003 energy(sigma->0) = -845.17672663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1567649E-05 (-0.8133933E-06) number of electron 560.0000088 magnetization augmentation part 41.7009026 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46153.12672203 -Hartree energ DENC = -78149.17182013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92452444 PAW double counting = 82293.37614185 -81896.90577626 entropy T*S EENTRO = 0.02790465 eigenvalues EBANDS = -5204.26232093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.16745337 eV energy without entropy = -845.19535802 energy(sigma->0) = -845.17675492 -------------------------------------------------------------------------------------------------------- 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 -90.1582 2 -90.2086 3 -89.9868 4 -89.9772 5 -89.8875 6 -90.1880 7 -90.1650 8 -90.0531 9 -90.1564 10 -89.9247 11 -89.9550 12 -90.2437 13 -90.1772 14 -90.1002 15 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-.489E-02 0.172E-01 0.624E-01 0.352E+02 -.436E+01 -.195E+03 -.400E+02 0.178E+01 0.202E+03 0.482E+01 0.251E+01 -.625E+01 -.279E-02 -.482E-03 0.547E-01 -.926E+02 -.202E+02 -.151E+03 0.101E+03 0.226E+02 0.151E+03 -.812E+01 -.221E+01 -.302E+00 -.182E+00 -.435E-01 0.180E-01 -.281E+02 -.216E+02 -.177E+03 0.308E+02 0.225E+02 0.181E+03 -.386E+01 -.124E+00 -.563E+01 0.330E-02 -.397E-01 -.999E-01 0.484E+02 -.622E+02 -.115E+03 -.503E+02 0.645E+02 0.111E+03 0.200E+01 -.169E+01 0.402E+01 0.638E-01 -.486E-01 0.120E+00 ----------------------------------------------------------------------------------------------- -.115E+03 -.798E+02 0.614E+02 0.306E-12 -.256E-12 0.810E-12 0.115E+03 0.795E+02 -.659E+02 0.535E+00 0.373E+00 0.453E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.22251 1.26131 9.04344 0.006984 0.102617 0.185590 3.61639 1.20186 7.19583 -0.065827 -0.049506 0.030293 2.95618 0.86363 14.26305 -0.041670 -0.051314 0.016835 0.95336 3.86737 3.50655 -0.011477 -0.029200 0.075320 0.88511 3.71588 10.83686 0.120618 0.490875 -0.288920 3.39957 3.60760 5.35624 -0.009438 0.010404 0.017632 3.35163 3.39219 12.58492 -0.162333 -0.191383 -0.197815 1.23036 6.14443 8.94875 -0.119601 -0.226132 0.324957 3.67381 6.07690 7.18436 -0.024334 0.001670 0.140084 3.21746 5.76843 14.46838 0.262781 -0.158841 0.240066 1.08088 8.72505 3.43409 -0.003113 -0.002514 0.061075 0.83505 8.52989 10.86021 0.315619 -0.156982 0.004311 3.47900 8.48857 5.35309 -0.011006 -0.033774 0.025232 3.34809 8.17214 12.63249 0.006337 0.103844 -0.038348 6.06295 1.68164 9.06016 0.024417 -0.034876 -0.108970 8.44711 0.95776 7.22042 0.080288 -0.015019 -0.006350 7.91190 1.19186 14.45645 0.037880 0.054459 -0.015563 5.78885 3.58967 3.47989 0.043502 -0.031786 0.089474 5.82152 4.13223 10.79981 -0.271092 0.804497 -0.098203 8.22723 3.38064 5.37634 0.026581 0.041625 0.015679 8.14847 3.44185 12.55850 -0.131677 0.009110 -0.042947 6.13485 6.60862 9.02305 -0.059972 -0.061657 0.202328 8.50944 5.88563 7.14719 0.072892 0.036777 0.118610 7.92948 6.39374 15.26496 0.234561 0.046376 -0.072059 5.86005 8.46696 3.45793 0.044380 0.004993 0.107611 5.72428 9.00627 10.85230 0.380204 -0.661628 0.691473 8.32562 8.27961 5.30484 0.006155 0.005062 -0.006405 8.17563 8.33456 12.77019 -0.055774 0.155052 -0.100148 9.40100 3.77791 15.24709 -0.035987 -0.137178 -0.005227 5.27443 2.16411 15.24964 -0.151219 -0.275541 -0.271317 5.54887 5.01995 16.54046 -0.441298 0.168694 0.224280 0.67119 0.16173 2.42132 -0.007631 -0.008457 -0.018546 0.76780 0.29346 10.27278 -0.115084 0.010470 -0.094413 2.91128 2.35946 6.28834 0.001776 0.032564 -0.015305 2.94581 1.83028 12.94276 0.001780 -0.072482 0.065917 1.47831 2.63152 2.52086 0.013797 0.030249 -0.029638 1.49556 2.70844 9.72226 -0.033146 -0.181644 -0.133517 4.04844 4.78404 6.27610 0.022142 -0.097057 -0.056921 3.48961 4.26840 13.95634 -0.072556 -0.315924 -0.285799 4.50654 3.02370 4.31286 0.051834 -0.019666 -0.040646 4.34341 3.66693 11.26079 -0.444567 -0.632033 1.300709 2.14386 4.25717 4.55451 -0.062498 0.024806 -0.031692 1.91184 3.96181 12.03942 -0.032283 0.039308 -0.123685 2.57870 0.69806 8.34730 0.047281 -0.006515 -0.066835 1.46841 0.69901 14.92534 0.124507 0.007628 -0.033209 0.11021 1.42344 7.87481 -0.059904 0.019125 -0.075753 8.73077 2.25052 15.42456 0.009978 0.073220 0.021018 0.46855 5.08377 2.57039 -0.002610 0.002020 -0.013202 0.66453 5.14960 10.10374 -0.252170 0.176037 -0.488205 2.97805 7.24526 6.28421 -0.017425 0.073377 -0.056820 3.69802 6.70868 13.22526 0.152006 0.118353 -0.190306 1.58928 7.44464 2.49881 0.012083 -0.013941 -0.026031 1.37728 7.59736 9.65529 -0.030412 0.103130 -0.015749 4.08337 9.68223 6.28579 0.020855 -0.053695 -0.028606 3.65056 9.19651 13.85256 -0.027918 0.152764 0.104322 4.61780 7.90053 4.34818 0.037634 0.003316 -0.024946 4.25961 8.49336 11.33067 0.211385 -0.012079 -0.166207 2.24916 9.12422 4.50229 -0.045118 0.026616 -0.024032 1.79956 8.42092 12.17159 0.063671 -0.106478 0.022489 2.67365 5.63953 8.39714 0.078959 0.024177 -0.111537 0.25361 6.27231 7.66067 -0.033555 0.062379 -0.122330 8.98333 5.24994 15.90492 0.114442 -0.118015 0.086346 5.41072 9.63904 2.44869 0.007065 -0.007550 -0.029048 5.58200 0.79556 10.34351 0.084205 -0.042238 0.201252 7.93904 1.91280 6.00913 -0.031355 0.047917 -0.011096 7.64032 1.95473 13.02626 -0.025908 -0.006856 0.038697 6.31234 2.32119 2.53686 -0.013793 0.015352 -0.028513 6.39338 3.17739 9.61049 0.084143 -0.076886 0.137857 8.53974 4.34863 6.64330 -0.015757 -0.111179 -0.083659 8.96735 4.18066 13.72715 0.061951 0.033720 0.018687 9.47558 3.22251 4.35528 0.077383 -0.023752 -0.050144 9.19630 3.19497 11.41241 1.169170 -0.316800 -1.832382 6.95325 3.96298 4.55802 -0.070314 0.017853 -0.037763 6.85711 4.25156 12.05321 0.033215 -0.016052 -0.013150 7.36775 0.96360 8.43014 -0.067282 0.018879 0.029874 6.48574 1.00264 15.26659 0.200624 0.052739 0.091556 4.92637 1.82554 7.91693 0.046273 0.009551 0.033593 3.84413 1.44830 15.51870 -0.283669 -0.097310 -0.043623 5.37401 4.77851 2.47698 -0.007163 0.014634 -0.052341 5.70209 5.65574 10.26315 -0.183490 0.091525 -0.377412 8.02405 6.79255 5.89061 -0.036815 0.061309 -0.045980 8.12785 6.99554 13.72877 0.020021 0.011346 -0.066868 6.35244 7.18407 2.51896 0.012730 0.005969 -0.032620 6.29235 8.10836 9.62738 -0.002251 0.096420 -0.100383 8.64195 9.21814 6.59683 0.006889 -0.051402 -0.031500 8.63245 9.53735 13.90912 -0.170902 0.053146 0.112627 9.57290 8.14634 4.28435 0.087422 -0.022356 -0.036975 9.10077 8.08767 11.38626 -0.771679 0.322417 1.782711 7.05564 8.87635 4.48975 -0.085907 0.044971 -0.056143 6.73412 8.84005 12.16520 0.024844 -0.043852 -0.003542 7.53745 6.07474 8.42896 -0.002096 -0.014529 -0.052730 6.48621 5.68663 15.35873 0.132287 -0.007785 -0.339240 5.04257 6.65376 7.83014 -0.019931 0.018586 -0.093788 4.12939 5.77837 15.85770 -0.500427 0.383274 0.044245 5.36956 3.41803 16.23898 0.052408 -0.225598 0.118917 5.27522 2.62176 13.66660 -0.021282 0.193081 -0.183984 8.07830 7.58738 16.36901 0.162677 0.202208 0.229832 1.18140 3.56689 15.76730 -0.035483 -0.011102 0.000179 1.70108 6.29531 14.73119 0.034531 0.144421 0.202969 6.51221 4.88931 17.90204 -0.042249 0.095867 0.373257 4.31287 5.96681 18.09763 1.001923 -1.606246 1.225346 0.97890 1.10553 2.51757 0.001681 -0.019387 -0.004108 1.91994 2.91559 1.70414 0.004685 -0.016568 0.013212 0.90863 5.97807 2.57133 0.005894 0.001097 0.001915 2.02044 7.69333 1.66475 -0.003691 -0.011767 0.030050 5.74587 0.83143 2.53578 0.003855 -0.015349 -0.018693 6.68857 2.58671 1.68167 0.001800 -0.012099 0.017266 5.74850 5.70069 2.54215 0.013076 0.010464 0.002024 6.74205 7.43679 1.66582 0.007740 -0.017694 0.026543 5.98656 2.21683 13.12517 0.008780 -0.046626 0.010012 0.78628 0.14099 14.50125 0.035084 0.033663 0.001111 7.49171 8.35401 16.28028 -0.031231 0.098267 -0.000786 1.44836 2.62237 15.80247 -0.039884 0.086263 -0.027144 1.15425 5.98187 15.47232 0.095541 -0.059531 0.119198 7.44268 5.15255 17.90601 0.279404 0.131529 -0.289952 4.89693 6.04007 18.93559 -1.192558 0.698568 -2.207174 3.96894 6.31135 17.15748 0.103184 0.625203 0.642361 ----------------------------------------------------------------------------------- total drift: 0.053347 0.004599 0.031119 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.1674533708 eV energy without entropy= -845.1953580183 energy(sigma->0) = -845.17675492 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.981 0.498 2.109 4 0.627 0.982 0.503 2.113 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.471 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.513 2.111 10 0.624 0.977 0.501 2.103 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 0.988 0.519 2.130 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.945 0.469 2.033 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.954 0.479 2.055 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.600 0.892 0.433 1.925 29 0.623 0.955 0.473 2.050 30 0.626 0.979 0.500 2.104 31 0.596 0.887 0.440 1.922 32 1.238 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.989 0.006 4.231 36 1.238 2.973 0.010 4.221 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.006 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.236 3.012 0.006 4.255 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.003 0.005 4.240 50 1.235 2.988 0.006 4.228 51 1.235 2.994 0.006 4.236 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 2.991 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.231 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.951 0.006 4.197 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.024 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.240 75 1.232 3.004 0.005 4.241 76 1.241 2.950 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.007 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 2.971 0.004 4.204 83 1.238 2.973 0.010 4.221 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 2.958 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 2.992 0.006 4.238 93 1.231 3.007 0.005 4.242 94 1.235 2.971 0.005 4.211 95 1.229 3.003 0.005 4.237 96 1.244 2.989 0.010 4.244 97 1.243 2.961 0.011 4.215 98 1.245 2.956 0.011 4.212 99 1.241 2.967 0.010 4.219 100 1.243 2.940 0.010 4.194 101 1.229 2.931 0.007 4.167 102 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 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.157 115 0.154 0.006 0.000 0.160 116 0.132 0.004 0.000 0.137 117 0.117 0.006 0.000 0.123 -------------------------------------------------- tot 108.02 239.28 16.08 363.37 total amount of memory used by VASP MPI-rank0 426148. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12082. 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): 1114.943 User time (sec): 857.670 System time (sec): 257.274 Elapsed time (sec): 1115.748 Maximum memory used (kb): 955256. Average memory used (kb): N/A Minor page faults: 396378 Major page faults: 0 Voluntary context switches: 31440