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 2025.06.30 19:49:46 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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.320 0.596 0.615- 39 1.62 99 1.63 51 1.64 94 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.816 0.657 0.652- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.545 0.216 0.652- 95 1.61 78 1.62 96 1.64 76 1.67 31 0.616 0.487 0.714- 100 1.49 95 1.59 92 1.61 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.305 0.188 0.553- 3 1.64 7 1.65 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.355 0.440 0.595- 10 1.62 7 1.64 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.67 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.688 0.561- 14 1.61 10 1.64 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.373 0.943 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.182 0.867 0.520- 14 1.63 12 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.931 0.543 0.677- 29 1.67 24 1.68 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.64 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.917 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.651- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.663- 30 1.62 3 1.64 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.828 0.719 0.586- 28 1.65 24 1.66 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.68 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.674 0.572 0.660- 31 1.61 24 1.63 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.610 0.676- 10 1.64 95 0.569 0.336 0.698- 31 1.59 30 1.61 96 0.544 0.274 0.586- 110 0.98 30 1.64 97 0.830 0.781 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.163 0.649 0.624- 114 0.97 10 1.63 100 0.723 0.461 0.758- 115 0.89 31 1.49 101 0.485 0.607 0.778- 116 0.85 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.614 0.231 0.562- 96 0.98 111 0.082 0.017 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.268 0.674- 98 0.98 114 0.112 0.615 0.657- 99 0.97 115 0.801 0.505 0.767- 100 0.89 116 0.528 0.578 0.807- 101 0.85 117 0.361 0.698 0.718- 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) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.303966200 0.089071780 0.609251080 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341706440 0.349018490 0.536877120 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.320439870 0.595694330 0.614856290 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341196120 0.840575290 0.538768440 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813011370 0.121616990 0.616581270 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833697220 0.353417600 0.536113660 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.816263510 0.656754700 0.652197800 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836591210 0.856036300 0.545010550 0.964441010 0.387978650 0.650760440 0.544951400 0.216036580 0.652030150 0.615563260 0.487230590 0.713749650 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.305270430 0.187942310 0.552698870 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355089170 0.440065330 0.595291120 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193455640 0.406163270 0.514250220 0.262802610 0.072679470 0.356440280 0.151281880 0.073834450 0.637067240 0.009476160 0.147120430 0.336272340 0.896358070 0.230617050 0.657747000 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.375479360 0.687935150 0.561149880 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373161880 0.943412780 0.591911250 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182489910 0.866649850 0.519743330 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.930506990 0.543404770 0.677405620 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782114460 0.200309060 0.555867590 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.916955160 0.429414690 0.586253800 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701480890 0.436565880 0.514662860 0.754273190 0.099930330 0.359976310 0.668011820 0.096456040 0.651209920 0.503729170 0.188385610 0.338070050 0.394668570 0.148932060 0.662938440 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.828044560 0.718734740 0.586397040 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885813930 0.978209580 0.593434960 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688987060 0.907998260 0.519393870 0.771688900 0.624455430 0.359925960 0.673779670 0.571622900 0.659647740 0.515654500 0.683876040 0.334365410 0.402476110 0.609888920 0.675567330 0.569066440 0.335740060 0.698284710 0.543563430 0.273707530 0.586078960 0.830344420 0.780912370 0.698996020 0.120897300 0.365400810 0.672467080 0.162880440 0.648695740 0.623713580 0.723499650 0.461153970 0.757515890 0.484551660 0.606677890 0.778254370 0.098625120 0.114495670 0.107600670 0.195198160 0.300251150 0.072880080 0.091413320 0.614534830 0.109895630 0.205512110 0.790561300 0.071198730 0.587829850 0.086366450 0.108377980 0.684573310 0.266499460 0.071920950 0.588100160 0.586068750 0.108649990 0.690062020 0.764233520 0.071244260 0.614051880 0.231036850 0.561989030 0.081502460 0.016816860 0.618680870 0.769169780 0.859136660 0.695138820 0.146782850 0.268253590 0.673538120 0.112108220 0.615394480 0.656776910 0.800522050 0.505157550 0.767254030 0.527773320 0.577713530 0.807366030 0.360740820 0.697504560 0.718094740 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) 0.12362502 0.13048221 0.38615456 0.36929417 0.12438076 0.30729030 0.30396620 0.08907178 0.60925108 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34170644 0.34901849 0.53687712 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32043987 0.59569433 0.61485629 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34119612 0.84057529 0.53876844 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81301137 0.12161699 0.61658127 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83369722 0.35341760 0.53611366 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81626351 0.65675470 0.65219780 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83659121 0.85603630 0.54501055 0.96444101 0.38797865 0.65076044 0.54495140 0.21603658 0.65203015 0.61556326 0.48723059 0.71374965 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30527043 0.18794231 0.55269887 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35508917 0.44006533 0.59529112 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19345564 0.40616327 0.51425022 0.26280261 0.07267947 0.35644028 0.15128188 0.07383445 0.63706724 0.00947616 0.14712043 0.33627234 0.89635807 0.23061705 0.65774700 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37547936 0.68793515 0.56114988 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37316188 0.94341278 0.59191125 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18248991 0.86664985 0.51974333 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.93050699 0.54340477 0.67740562 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78211446 0.20030906 0.55586759 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91695516 0.42941469 0.58625380 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70148089 0.43656588 0.51466286 0.75427319 0.09993033 0.35997631 0.66801182 0.09645604 0.65120992 0.50372917 0.18838561 0.33807005 0.39466857 0.14893206 0.66293844 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82804456 0.71873474 0.58639704 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88581393 0.97820958 0.59343496 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68898706 0.90799826 0.51939387 0.77168890 0.62445543 0.35992596 0.67377967 0.57162290 0.65964774 0.51565450 0.68387604 0.33436541 0.40247611 0.60988892 0.67556733 0.56906644 0.33574006 0.69828471 0.54356343 0.27370753 0.58607896 0.83034442 0.78091237 0.69899602 0.12089730 0.36540081 0.67246708 0.16288044 0.64869574 0.62371358 0.72349965 0.46115397 0.75751589 0.48455166 0.60667789 0.77825437 0.09862512 0.11449567 0.10760067 0.19519816 0.30025115 0.07288008 0.09141332 0.61453483 0.10989563 0.20551211 0.79056130 0.07119873 0.58782985 0.08636645 0.10837798 0.68457331 0.26649946 0.07192095 0.58810016 0.58606875 0.10864999 0.69006202 0.76423352 0.07124426 0.61405188 0.23103685 0.56198903 0.08150246 0.01681686 0.61868087 0.76916978 0.85913666 0.69513882 0.14678285 0.26825359 0.67353812 0.11210822 0.61539448 0.65677691 0.80052205 0.50515755 0.76725403 0.52777332 0.57771353 0.80736603 0.36074082 0.69750456 0.71809474 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96194392 0.86794393 14.27333934 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32969690 3.40094785 12.57778537 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.12246863 5.80463617 14.40465641 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32472418 8.19083461 12.62209461 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92224295 1.18507487 14.44506869 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12381249 3.44381419 12.55989927 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.95393285 6.39962796 15.27948136 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15201246 8.34149164 12.76833276 9.39782182 3.78058812 15.24580734 5.31018083 2.10512957 15.27555370 5.99824539 4.74773078 16.72149840 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.97465276 1.83137001 12.94845226 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.46010250 4.28813740 13.94628987 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88509366 3.95778488 12.04768959 2.56083273 0.70821201 8.35056882 1.47413905 0.71946651 14.92500744 0.09233874 1.43358855 7.87808077 8.73439987 2.24720633 15.40948624 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.65879104 6.70346024 13.14643982 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.63620877 9.19291602 13.86710735 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77824008 8.44491347 12.17638042 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.06715787 5.29510997 15.87004210 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62117357 1.95187558 13.02268802 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93510450 4.18435415 13.73456643 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83545427 4.25403764 12.05735679 7.34987933 0.97375311 8.43340980 6.50932094 0.93989852 15.25633762 4.90849823 1.83568967 7.92019695 3.84577684 1.45124165 15.53110963 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.06873117 7.00358130 13.73792221 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63165439 9.53198717 13.90280434 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71371039 8.84782560 12.16819338 7.51958358 6.08489354 8.43223021 6.56552471 5.57007646 15.45401617 5.02470246 6.66390697 7.83340583 3.92185601 5.94295280 15.82697523 5.54516549 3.27155858 16.35919073 5.29665600 2.66709376 13.73047033 8.09114174 7.60946003 16.37585508 1.17806198 3.56058242 15.75434356 1.58715913 6.32109887 14.61216216 7.05001211 4.49363185 17.74683987 4.72162643 5.91166350 18.23269434 0.96103473 1.11568245 2.52083406 1.90207333 2.92574329 1.70741119 0.89076064 5.98822403 2.57459965 2.00257576 7.70348229 1.66802106 5.72800216 0.84158233 2.53904463 6.67070140 2.59685602 1.68494100 5.73063615 5.71084144 2.54541720 6.72418514 7.44693597 1.66908773 5.98351802 2.25129700 13.16609916 0.79418605 0.16386887 14.49425744 7.49503647 8.37170254 16.28548983 1.43029906 2.61394882 15.77943554 1.09241837 5.99660074 15.38675928 7.80054302 4.92241682 17.97498189 5.14279212 5.62942550 18.91471299 3.51517399 6.79670763 16.82329378 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236280E+04 (-0.2386574E+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 = 46099.13361268 -Hartree energ DENC = -76200.88189679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57392708 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01351510 eigenvalues EBANDS = -1934.61894403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.28013045 eV energy without entropy = 4236.26661535 energy(sigma->0) = 4236.27562542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4657507E+04 (-0.4556955E+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 = 46099.13361268 -Hartree energ DENC = -76200.88189679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57392708 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02412874 eigenvalues EBANDS = -6592.13607713 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.22638901 eV energy without entropy = -421.25051775 energy(sigma->0) = -421.23443192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5180119E+03 (-0.5156067E+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 = 46099.13361268 -Hartree energ DENC = -76200.88189679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57392708 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01236198 eigenvalues EBANDS = -7110.13617807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -939.23825671 eV energy without entropy = -939.25061869 energy(sigma->0) = -939.24237737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1245877E+02 (-0.1241192E+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 = 46099.13361268 -Hartree energ DENC = -76200.88189679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57392708 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01235909 eigenvalues EBANDS = -7122.59494495 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.69702648 eV energy without entropy = -951.70938557 energy(sigma->0) = -951.70114618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4108842E+00 (-0.4103330E+00) number of electron 560.0000245 magnetization augmentation part 51.9488111 magnetization Broyden mixing: rms(total) = 0.81689E+01 rms(broyden)= 0.81633E+01 rms(prec ) = 0.84837E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -76200.88189679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.57392708 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01233305 eigenvalues EBANDS = -7123.00580311 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.10791069 eV energy without entropy = -952.12024373 energy(sigma->0) = -952.11202170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1094573E+03 (-0.4749113E+02) number of electron 560.0000208 magnetization augmentation part 42.2113822 magnetization Broyden mixing: rms(total) = 0.37909E+01 rms(broyden)= 0.37885E+01 rms(prec ) = 0.38241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 1.1294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -77519.17199430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.81777943 PAW double counting = 45995.23836643 -45598.74219617 entropy T*S EENTRO = 0.01159618 eigenvalues EBANDS = -5755.65496481 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.65062957 eV energy without entropy = -842.66222576 energy(sigma->0) = -842.65449497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.5791684E+00 (-0.1470834E+01) number of electron 560.0000206 magnetization augmentation part 41.5821774 magnetization Broyden mixing: rms(total) = 0.14694E+01 rms(broyden)= 0.14692E+01 rms(prec ) = 0.14978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 1.2731 1.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -77727.99651704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.57996530 PAW double counting = 65669.30018871 -65272.43141975 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5557.38605787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.07146116 eV energy without entropy = -842.08305699 energy(sigma->0) = -842.07532644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3662866E+00 (-0.9774898E-01) number of electron 560.0000207 magnetization augmentation part 41.7529875 magnetization Broyden mixing: rms(total) = 0.60369E+00 rms(broyden)= 0.60367E+00 rms(prec ) = 0.62128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 1.0851 1.0851 2.4990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -77832.56912624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.70983349 PAW double counting = 75842.34199288 -75445.61653252 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5456.43372171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.70517461 eV energy without entropy = -841.71677043 energy(sigma->0) = -841.70903988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.6017004E-01 (-0.4317942E-01) number of electron 560.0000207 magnetization augmentation part 41.7003934 magnetization Broyden mixing: rms(total) = 0.90574E-01 rms(broyden)= 0.90526E-01 rms(prec ) = 0.10251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 2.5064 1.3618 1.0326 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -77960.10042984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.39745915 PAW double counting = 83731.60003096 -83335.37376301 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5334.03068133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64500457 eV energy without entropy = -841.65660040 energy(sigma->0) = -841.64886985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.2375651E-02 (-0.6826121E-02) number of electron 560.0000207 magnetization augmentation part 41.6576855 magnetization Broyden mixing: rms(total) = 0.57844E-01 rms(broyden)= 0.57814E-01 rms(prec ) = 0.68270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 2.5476 1.6649 1.0232 1.0232 0.7411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -77985.39668263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96663397 PAW double counting = 83285.38923914 -82889.14104117 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5309.32315773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64262892 eV energy without entropy = -841.65422475 energy(sigma->0) = -841.64649419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.5007093E-02 (-0.9169084E-03) number of electron 560.0000207 magnetization augmentation part 41.6668991 magnetization Broyden mixing: rms(total) = 0.31596E-01 rms(broyden)= 0.31591E-01 rms(prec ) = 0.42695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 2.5115 2.2202 1.0243 1.0243 0.9968 0.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78000.63022846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13958451 PAW double counting = 83085.52785490 -82689.19017091 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5294.34704136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.63762183 eV energy without entropy = -841.64921765 energy(sigma->0) = -841.64148710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.3936963E-02 (-0.5530093E-03) number of electron 560.0000207 magnetization augmentation part 41.6657388 magnetization Broyden mixing: rms(total) = 0.12411E-01 rms(broyden)= 0.12402E-01 rms(prec ) = 0.23845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 3.0029 2.5147 1.1584 1.1584 0.9068 0.9642 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78019.07583179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28941767 PAW double counting = 82801.74481231 -82405.34485639 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5276.10960616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.63368486 eV energy without entropy = -841.64528069 energy(sigma->0) = -841.63755014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3160681E-03 (-0.4825899E-03) number of electron 560.0000207 magnetization augmentation part 41.6709447 magnetization Broyden mixing: rms(total) = 0.13414E-01 rms(broyden)= 0.13407E-01 rms(prec ) = 0.18390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 3.0469 2.5283 1.5732 1.0861 1.0861 0.8737 1.0236 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78037.63934482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38888281 PAW double counting = 82681.86510035 -82285.40680515 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5257.70421362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.63400093 eV energy without entropy = -841.64559676 energy(sigma->0) = -841.63786621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.4279192E-02 (-0.3699143E-03) number of electron 560.0000207 magnetization augmentation part 41.6703066 magnetization Broyden mixing: rms(total) = 0.80701E-02 rms(broyden)= 0.80581E-02 rms(prec ) = 0.11370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 3.2466 2.5464 1.7229 1.0470 1.0498 1.0498 0.9647 0.9647 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78048.32044595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41599802 PAW double counting = 82771.34048737 -82374.89240858 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5247.04429047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.63828012 eV energy without entropy = -841.64987595 energy(sigma->0) = -841.64214540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2657418E-02 (-0.5482780E-04) number of electron 560.0000207 magnetization augmentation part 41.6682064 magnetization Broyden mixing: rms(total) = 0.50487E-02 rms(broyden)= 0.50465E-02 rms(prec ) = 0.74644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6673 4.4610 2.6673 2.4187 1.1197 1.1197 1.0498 1.0498 0.9482 0.9482 0.8911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78054.33338262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44353687 PAW double counting = 82788.28914745 -82391.84371899 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5241.05889975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64093754 eV energy without entropy = -841.65253337 energy(sigma->0) = -841.64480282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.3534236E-02 (-0.6715657E-04) number of electron 560.0000207 magnetization augmentation part 41.6673274 magnetization Broyden mixing: rms(total) = 0.29983E-02 rms(broyden)= 0.29948E-02 rms(prec ) = 0.39904E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7347 5.5960 2.8147 2.4845 1.1014 1.1014 1.1539 1.1539 1.0003 1.0003 0.8943 0.7806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78061.61928372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45972043 PAW double counting = 82829.90403268 -82433.46160667 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5233.78971398 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64447178 eV energy without entropy = -841.65606760 energy(sigma->0) = -841.64833705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1263843E-02 (-0.1829932E-04) number of electron 560.0000207 magnetization augmentation part 41.6669714 magnetization Broyden mixing: rms(total) = 0.26004E-02 rms(broyden)= 0.25994E-02 rms(prec ) = 0.31436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7151 5.9672 2.8337 2.4624 1.5710 1.1474 1.1474 1.0293 1.0293 1.0591 0.9268 0.7532 0.6537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78063.45752799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45983805 PAW double counting = 82833.29944965 -82436.85891263 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5231.95096220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64573562 eV energy without entropy = -841.65733145 energy(sigma->0) = -841.64960089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) :-0.9833767E-03 (-0.6030108E-05) number of electron 560.0000207 magnetization augmentation part 41.6672678 magnetization Broyden mixing: rms(total) = 0.15077E-02 rms(broyden)= 0.15070E-02 rms(prec ) = 0.18964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7963 6.6108 3.0330 2.5431 2.2255 1.0232 1.0232 1.1256 1.1256 1.0055 1.0055 0.9016 0.9016 0.8284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78064.10156521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45484760 PAW double counting = 82818.05408644 -82421.61224650 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5231.30422082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64671900 eV energy without entropy = -841.65831482 energy(sigma->0) = -841.65058427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.6532345E-03 (-0.3289277E-05) number of electron 560.0000207 magnetization augmentation part 41.6675326 magnetization Broyden mixing: rms(total) = 0.65819E-03 rms(broyden)= 0.65757E-03 rms(prec ) = 0.86673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8917 7.6511 3.6103 2.6607 2.4422 1.0790 1.0790 1.2826 1.0577 1.0577 1.0652 0.8998 0.8998 0.8495 0.8495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78064.66286000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45199200 PAW double counting = 82814.24380365 -82417.80149161 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5230.74119576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64737223 eV energy without entropy = -841.65896806 energy(sigma->0) = -841.65123751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.2128572E-03 (-0.3269504E-05) number of electron 560.0000207 magnetization augmentation part 41.6675790 magnetization Broyden mixing: rms(total) = 0.61541E-03 rms(broyden)= 0.61440E-03 rms(prec ) = 0.68339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8377 7.6530 3.7326 2.7071 2.4473 1.3009 1.0400 1.0400 1.1297 1.1297 1.0245 1.0245 0.8905 0.8905 0.7776 0.7776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78064.85900751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45232197 PAW double counting = 82812.46871423 -82416.02623997 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5230.54575330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64758509 eV energy without entropy = -841.65918091 energy(sigma->0) = -841.65145036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3770439E-04 (-0.6233062E-06) number of electron 560.0000207 magnetization augmentation part 41.6675034 magnetization Broyden mixing: rms(total) = 0.53574E-03 rms(broyden)= 0.53567E-03 rms(prec ) = 0.57605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8321 7.7485 3.6967 2.7997 2.4240 1.7155 1.0210 1.0210 1.1616 1.1616 1.0071 1.0071 1.0637 0.9959 0.8514 0.8514 0.7881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78064.86205995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45362165 PAW double counting = 82812.86867586 -82416.42589330 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5230.54434655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64762279 eV energy without entropy = -841.65921862 energy(sigma->0) = -841.65148807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2024118E-04 (-0.1756719E-06) number of electron 560.0000207 magnetization augmentation part 41.6675183 magnetization Broyden mixing: rms(total) = 0.32934E-03 rms(broyden)= 0.32930E-03 rms(prec ) = 0.35950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 7.9235 4.5154 2.9190 2.4684 2.2303 1.0506 1.0506 1.1263 1.1263 1.2544 1.0654 1.0654 0.9804 0.9028 0.9028 0.8278 0.8278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78064.86354963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45391290 PAW double counting = 82813.55231908 -82417.10915903 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5230.54354584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64764303 eV energy without entropy = -841.65923886 energy(sigma->0) = -841.65150831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1398131E-04 (-0.2007759E-06) number of electron 560.0000207 magnetization augmentation part 41.6674802 magnetization Broyden mixing: rms(total) = 0.12350E-03 rms(broyden)= 0.12328E-03 rms(prec ) = 0.14199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8877 7.9229 4.7446 2.8998 2.5990 2.3212 1.5920 1.0604 1.0604 1.1150 1.1150 1.0938 1.0938 0.9913 0.9913 0.9208 0.8049 0.8257 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78064.87732897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45455230 PAW double counting = 82813.98538584 -82417.54216451 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5230.53048116 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64765701 eV energy without entropy = -841.65925284 energy(sigma->0) = -841.65152229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1806773E-05 (-0.5650120E-07) number of electron 560.0000207 magnetization augmentation part 41.6674802 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46099.13361268 -Hartree energ DENC = -78064.89244221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45478373 PAW double counting = 82814.03237061 -82417.58928605 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5230.51546439 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.64765882 eV energy without entropy = -841.65925465 energy(sigma->0) = -841.65152410 -------------------------------------------------------------------------------------------------------- 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 -90.2366 2 -90.2653 3 -90.1407 4 -89.9903 5 -90.0019 6 -90.2232 7 -90.2660 8 -90.1386 9 -90.2142 10 -89.5002 11 -89.9658 12 -90.3204 13 -90.2112 14 -90.0675 15 -90.3794 16 -90.2451 17 -91.0795 18 -90.0027 19 -90.2996 20 -90.1938 21 -90.3475 22 -90.1754 23 -90.1460 24 -90.6259 25 -89.9834 26 -90.4615 27 -90.1896 28 -91.1380 29 -90.7371 30 -90.5732 31 -90.5803 32 -75.4952 33 -76.2116 34 -76.1352 35 -75.9434 36 -76.5093 37 -76.0436 38 -76.1307 39 -75.6415 40 -76.0801 41 -76.1736 42 -76.0884 43 -75.6754 44 -76.1407 45 -76.2426 46 -76.1452 47 -76.6612 48 -75.5224 49 -75.9423 50 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-.469E-04 0.201E-04 0.303E+02 -.538E+02 -.167E+03 -.288E+02 0.514E+02 0.165E+03 0.539E+00 -.133E+01 -.177E+01 -.182E-04 0.354E-04 0.172E-03 ----------------------------------------------------------------------------------------------- -.724E+02 -.874E+02 0.529E+02 0.473E-12 -.497E-13 -.512E-12 0.724E+02 0.874E+02 -.529E+02 -.264E-04 -.113E-02 0.255E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.006203 0.071267 0.143438 3.59852 1.21201 7.19910 -0.073246 -0.060398 -0.004359 2.96194 0.86794 14.27334 0.020208 -0.029033 -0.056807 0.93550 3.87752 3.50982 0.000165 -0.034330 0.033073 0.86725 3.72603 10.84013 -0.118346 0.413156 -0.508259 3.38170 3.61775 5.35951 -0.006023 0.016728 -0.025210 3.32970 3.40095 12.57779 -0.049849 0.082328 0.129226 1.21249 6.15458 8.95201 -0.089467 -0.195325 0.253256 3.65594 6.08705 7.18763 -0.022000 0.009065 0.100468 3.12247 5.80464 14.40466 -0.101769 0.263291 0.443701 1.06302 8.73520 3.43736 0.006270 -0.005963 0.024606 0.81718 8.54004 10.86348 0.304090 -0.111039 0.006441 3.46113 8.49872 5.35635 -0.012849 -0.034869 -0.027535 3.32472 8.19083 12.62209 0.033395 -0.088062 0.154457 6.04509 1.69179 9.06343 0.024148 -0.057168 -0.147389 8.42924 0.96791 7.22369 0.071009 -0.027433 -0.041526 7.92224 1.18507 14.44507 -0.007452 -0.062829 -0.055070 5.77098 3.59982 3.48316 0.045203 -0.006189 0.052398 5.80366 4.14238 10.80307 -0.276016 0.833004 -0.202050 8.20936 3.39079 5.37960 0.028503 0.036912 -0.024556 8.12381 3.44381 12.55990 0.037427 0.013863 -0.025604 6.11699 6.61877 9.02632 -0.066166 -0.058660 0.163870 8.49158 5.89577 7.15046 0.045170 0.029312 0.072146 7.95393 6.39963 15.27948 0.346165 0.393484 -0.096827 5.84218 8.47711 3.46119 0.040348 -0.000904 0.056254 5.70641 9.01642 10.85556 0.308100 -0.668292 0.636325 8.30775 8.28976 5.30811 -0.000943 0.014795 -0.045240 8.15201 8.34149 12.76833 0.025485 -0.000452 -0.008910 9.39782 3.78059 15.24581 0.256474 0.034727 -0.191837 5.31018 2.10513 15.27555 -0.277210 -0.326123 -0.211754 5.99825 4.74773 16.72150 -5.877660 3.565033 -0.964985 0.65333 0.17188 2.42458 -0.012044 -0.008939 -0.004391 0.74994 0.30361 10.27605 -0.128567 0.030355 -0.115501 2.89341 2.36961 6.29161 0.001162 0.024150 0.007044 2.97465 1.83137 12.94845 0.015568 -0.042105 -0.017252 1.46045 2.64167 2.52413 0.006302 0.032752 -0.013448 1.47769 2.71859 9.72552 -0.024094 -0.153801 -0.110396 4.03057 4.79419 6.27937 0.020710 -0.088006 -0.032735 3.46010 4.28814 13.94629 0.049408 -0.092658 -0.080120 4.48867 3.03385 4.31613 0.036079 -0.020665 -0.018634 4.32554 3.67707 11.26406 -0.447993 -0.683667 1.284380 2.12600 4.26732 4.55778 -0.049219 0.021014 -0.009255 1.88509 3.95778 12.04769 -0.023398 0.016573 -0.062677 2.56083 0.70821 8.35057 0.040572 -0.003022 -0.044822 1.47414 0.71947 14.92501 -0.049904 0.007639 0.024953 0.09234 1.43359 7.87808 -0.042955 0.024165 -0.058355 8.73440 2.24721 15.40949 -0.056264 0.094884 0.116831 0.45069 5.09392 2.57366 -0.009070 -0.004631 0.003329 0.64666 5.15975 10.10701 -0.234798 0.139929 -0.416267 2.96019 7.25541 6.28748 -0.016397 0.062143 -0.035457 3.65879 6.70346 13.14644 0.018341 0.063915 -0.188628 1.57142 7.45479 2.50207 0.001595 -0.009542 -0.005479 1.35941 7.60751 9.65855 -0.030803 0.100768 0.011360 4.06550 9.69238 6.28906 0.022232 -0.043042 -0.006534 3.63621 9.19292 13.86711 0.001034 0.039103 -0.026991 4.59993 7.91068 4.35144 0.026784 0.002427 -0.001541 4.24174 8.50351 11.33393 0.406275 0.230569 -0.454646 2.23129 9.13437 4.50555 -0.034547 0.023531 -0.002249 1.77824 8.44491 12.17638 -0.080975 0.024450 -0.066367 2.65578 5.64968 8.40041 0.061353 0.022066 -0.090258 0.23574 6.28246 7.66394 -0.022190 0.058348 -0.092986 9.06716 5.29511 15.87004 0.016980 -0.166837 0.240090 5.39286 9.64919 2.45196 0.009731 -0.013201 -0.011112 5.56414 0.80571 10.34677 0.097005 -0.033477 0.206159 7.92117 1.92295 6.01240 -0.027055 0.037730 0.012439 7.62117 1.95188 13.02269 0.024099 -0.014911 0.016961 6.29447 2.33133 2.54012 -0.011286 0.014791 -0.011566 6.37552 3.18754 9.61375 0.076978 -0.065596 0.157744 8.52188 4.35878 6.64657 -0.007162 -0.103031 -0.062795 8.93510 4.18435 13.73457 -0.057975 -0.038694 -0.066866 9.45771 3.23266 4.35854 0.068946 -0.027054 -0.028939 9.17844 3.20512 11.41567 1.101216 -0.302135 -1.767707 6.93539 3.97313 4.56129 -0.059161 0.015560 -0.014981 6.83545 4.25404 12.05736 -0.006848 0.016232 -0.012987 7.34988 0.97375 8.43341 -0.074670 0.023492 0.047893 6.50932 0.93990 15.25634 0.023822 0.044077 0.054967 4.90850 1.83569 7.92020 0.052544 0.011502 0.052403 3.84578 1.45124 15.53111 0.046262 0.016213 0.050939 5.35614 4.78866 2.48025 -0.005390 0.003866 -0.031726 5.68422 5.66589 10.26642 -0.169350 0.053686 -0.350184 8.00619 6.80270 5.89388 -0.030115 0.049007 -0.024230 8.06873 7.00358 13.73792 -0.035168 -0.004392 -0.069403 6.33458 7.19421 2.52223 0.007906 0.009349 -0.007484 6.27448 8.11851 9.63065 0.002671 0.099953 -0.088790 8.62408 9.22829 6.60010 0.010683 -0.042175 -0.010892 8.63165 9.53199 13.90280 -0.013760 0.047787 0.016568 9.55504 8.15649 4.28762 0.073064 -0.023768 -0.013697 9.08290 8.09782 11.38952 -0.823668 0.253473 1.782377 7.03777 8.88650 4.49301 -0.073955 0.046427 -0.031768 6.71371 8.84783 12.16819 0.000373 0.000803 -0.020630 7.51958 6.08489 8.43223 -0.009056 -0.012626 -0.036396 6.56552 5.57008 15.45402 -0.432161 0.291896 -0.767062 5.02470 6.66391 7.83341 -0.014836 0.018223 -0.075520 3.92186 5.94295 15.82698 -1.057571 2.964662 3.519412 5.54517 3.27156 16.35919 -0.855243 -1.001912 -0.488235 5.29666 2.66709 13.73047 0.013590 0.094094 -0.017711 8.09114 7.60946 16.37586 0.018105 -0.025528 -0.007040 1.17806 3.56058 15.75434 -0.060829 -0.004593 0.003303 1.58716 6.32110 14.61216 -0.220708 0.056147 -0.181588 7.05001 4.49363 17.74684 0.823332 -3.275616 3.324266 4.72163 5.91166 18.23269 -3.240486 1.652318 -10.208090 0.96103 1.11568 2.52083 0.002760 -0.016534 -0.007589 1.90207 2.92574 1.70741 0.008398 -0.015200 0.004544 0.89076 5.98822 2.57460 0.009546 0.006297 -0.003312 2.00258 7.70348 1.66802 0.001157 -0.012684 0.017659 5.72800 0.84158 2.53904 0.004082 -0.013954 -0.022839 6.67070 2.59686 1.68494 0.001378 -0.010862 0.009674 5.73064 5.71084 2.54542 0.013911 0.016326 -0.004535 6.72419 7.44694 1.66909 0.005636 -0.017300 0.013090 5.98352 2.25130 13.16610 0.055975 -0.034619 -0.032488 0.79419 0.16387 14.49426 0.025023 -0.000917 0.005074 7.49504 8.37170 16.28549 -0.019700 -0.008324 0.032193 1.43030 2.61395 15.77944 0.027260 -0.015343 0.003442 1.09242 5.99660 15.38676 0.016934 0.006100 0.043917 7.80054 4.92242 17.97498 3.913609 2.405375 1.282905 5.14279 5.62943 18.91471 4.726971 -3.035854 8.101111 3.51517 6.79671 16.82329 1.975049 -3.796847 -3.645617 ----------------------------------------------------------------------------------- total drift: 0.002272 -0.019646 0.049457 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -841.6476588211 eV energy without entropy= -841.6592546479 energy(sigma->0) = -841.65152410 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.633 0.990 0.503 2.125 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.627 0.997 0.526 2.149 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.470 2.035 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.599 0.893 0.434 1.926 29 0.623 0.953 0.470 2.046 30 0.627 0.978 0.498 2.103 31 0.633 0.975 0.504 2.112 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.235 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.991 0.006 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.955 0.006 4.202 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.969 0.004 4.202 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.990 0.007 4.236 93 1.231 3.007 0.005 4.242 94 1.254 2.834 0.005 4.094 95 1.232 3.018 0.005 4.255 96 1.246 2.982 0.011 4.239 97 1.243 2.956 0.011 4.210 98 1.247 2.955 0.011 4.213 99 1.243 2.965 0.010 4.219 100 1.240 3.094 0.012 4.347 101 1.263 2.894 0.013 4.170 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.176 0.009 0.001 0.186 116 0.206 0.011 0.001 0.217 117 0.083 0.001 0.000 0.084 -------------------------------------------------- tot 108.19 239.36 16.16 363.72 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1093.538 User time (sec): 905.740 System time (sec): 187.799 Elapsed time (sec): 1093.807 Maximum memory used (kb): 945592. Average memory used (kb): N/A Minor page faults: 310746 Major page faults: 0 Voluntary context switches: 22876