vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 03:34:19 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 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.65 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 1.59 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 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66 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 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.63 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 0.842 0.539- 51 1.61 57 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 0.809 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.67 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 0.354 0.536- 72 1.58 70 1.61 74 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 0.813 0.662 0.654- 92 1.63 97 1.65 82 1.67 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 0.835 0.857 0.546- 90 1.63 82 1.65 88 1.70 86 1.72 29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.538 0.226 0.653- 95 1.61 78 1.63 96 1.66 76 1.67 31 0.597 0.504 0.719- 95 1.65 92 1.66 101 1.67 100 1.68 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 0.303 0.186 0.551- 3 1.65 7 1.66 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 0.351 0.439 0.595- 10 1.61 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.66 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.406 0.514- 5 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.149 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.659- 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 0.371 0.688 0.560- 14 1.61 10 1.63 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 0.374 0.944 0.592- 3 1.63 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 0.869 0.520- 12 1.63 14 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 0.924 0.543 0.679- 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 0.780 0.203 0.557- 21 1.64 17 1.65 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 0.430 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 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.438 0.514- 21 1.61 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.663 0.109 0.654- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 0.663- 30 1.63 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 0.826 0.720 0.587- 28 1.65 24 1.67 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 0.879 0.980 0.595- 17 1.67 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.70 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.63 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.664 0.591 0.665- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.606 0.672- 117 0.97 10 1.64 95 0.551 0.350 0.698- 30 1.61 31 1.65 96 0.539 0.278 0.585- 110 0.98 30 1.66 97 0.839 0.787 0.700- 112 0.97 24 1.65 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.161 0.651 0.625- 114 0.98 10 1.63 100 0.725 0.467 0.765- 115 0.97 31 1.68 101 0.490 0.579 0.766- 116 0.96 31 1.67 102 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 0.611 0.232 0.563- 96 0.98 111 0.079 0.016 0.619- 45 0.98 112 0.775 0.863 0.698- 97 0.97 113 0.149 0.274 0.674- 98 0.98 114 0.112 0.616 0.658- 99 0.98 115 0.803 0.529 0.764- 100 0.97 116 0.531 0.582 0.803- 101 0.96 117 0.370 0.653 0.706- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.123625020 0.130482210 0.386154560 0.369294170 0.124380760 0.307290300 0.301926990 0.088848410 0.609026500 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342514350 0.347888680 0.536564120 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.315981400 0.594131350 0.613307570 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340603940 0.841729670 0.538727230 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.808691090 0.125345950 0.618134770 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833879260 0.354204430 0.536199990 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.813387210 0.661608100 0.654108340 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835326390 0.856578650 0.545613940 0.963332020 0.390220890 0.650942180 0.537891140 0.226493270 0.652764120 0.597057650 0.504120670 0.719348870 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303346740 0.186004600 0.551460050 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.350638020 0.438871410 0.594687540 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193846270 0.405614860 0.513976490 0.262802610 0.072679470 0.356440280 0.149407610 0.072666530 0.636811790 0.009476160 0.147120430 0.336272340 0.896324290 0.232791330 0.658705270 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.371126670 0.687534200 0.560130730 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373750180 0.943751600 0.591976550 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181831230 0.869028300 0.519897720 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923900670 0.543086100 0.678729610 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.780066620 0.202826110 0.556883550 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917174870 0.430413580 0.586089730 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701932560 0.437739870 0.514349420 0.754273190 0.099930330 0.359976310 0.663471360 0.109141210 0.653619450 0.503729170 0.188385610 0.338070050 0.389782690 0.153303300 0.662555970 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.825956790 0.720025280 0.587379250 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.879098360 0.979687800 0.595184060 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688610950 0.907691790 0.519316520 0.771688900 0.624455430 0.359925960 0.663832150 0.591139220 0.664997930 0.515654500 0.683876040 0.334365410 0.404590890 0.605882700 0.672443300 0.550784280 0.350348800 0.697659430 0.539356820 0.278123340 0.585362410 0.839372190 0.786898220 0.700097300 0.119959220 0.370345410 0.672850420 0.161081190 0.650577960 0.625011330 0.725115630 0.466825680 0.764821110 0.489852290 0.579016820 0.765722170 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 0.610593820 0.231953470 0.562802790 0.079066220 0.015622630 0.619037570 0.774554300 0.862967990 0.698118470 0.148505500 0.273922540 0.674086750 0.112176270 0.615588140 0.658463420 0.803247680 0.528935000 0.764101960 0.531003030 0.581505270 0.802872710 0.370050890 0.652794450 0.705825150 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 0.30192699 0.08884841 0.60902650 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34251435 0.34788868 0.53656412 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31598140 0.59413135 0.61330757 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34060394 0.84172967 0.53872723 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80869109 0.12534595 0.61813477 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83387926 0.35420443 0.53619999 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81338721 0.66160810 0.65410834 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83532639 0.85657865 0.54561394 0.96333202 0.39022089 0.65094218 0.53789114 0.22649327 0.65276412 0.59705765 0.50412067 0.71934887 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30334674 0.18600460 0.55146005 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35063802 0.43887141 0.59468754 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19384627 0.40561486 0.51397649 0.26280261 0.07267947 0.35644028 0.14940761 0.07266653 0.63681179 0.00947616 0.14712043 0.33627234 0.89632429 0.23279133 0.65870527 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37112667 0.68753420 0.56013073 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37375018 0.94375160 0.59197655 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18183123 0.86902830 0.51989772 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92390067 0.54308610 0.67872961 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78006662 0.20282611 0.55688355 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91717487 0.43041358 0.58608973 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70193256 0.43773987 0.51434942 0.75427319 0.09993033 0.35997631 0.66347136 0.10914121 0.65361945 0.50372917 0.18838561 0.33807005 0.38978269 0.15330330 0.66255597 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82595679 0.72002528 0.58737925 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87909836 0.97968780 0.59518406 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68861095 0.90769179 0.51931652 0.77168890 0.62445543 0.35992596 0.66383215 0.59113922 0.66499793 0.51565450 0.68387604 0.33436541 0.40459089 0.60588270 0.67244330 0.55078428 0.35034880 0.69765943 0.53935682 0.27812334 0.58536241 0.83937219 0.78689822 0.70009730 0.11995922 0.37034541 0.67285042 0.16108119 0.65057796 0.62501133 0.72511563 0.46682568 0.76482111 0.48985229 0.57901682 0.76572217 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 0.61059382 0.23195347 0.56280279 0.07906622 0.01562263 0.61903757 0.77455430 0.86296799 0.69811847 0.14850550 0.27392254 0.67408675 0.11217627 0.61558814 0.65846342 0.80324768 0.52893500 0.76410196 0.53100303 0.58150527 0.80287271 0.37005089 0.65279445 0.70582515 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94207321 0.86576734 14.26807795 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33756943 3.38993862 12.57045250 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.07902388 5.78940600 14.36837349 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.31895378 8.20208326 12.62112915 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88014476 1.22141105 14.48146359 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12558635 3.45148131 12.56192178 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92590526 6.44692104 15.32424087 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.13968765 8.34677647 12.78246879 9.38701547 3.80243722 15.25006509 5.24138339 2.20702290 15.29274892 5.81792080 4.91231313 16.85267513 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95590771 1.81248834 12.91942958 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.41672907 4.27650346 13.93214939 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88890009 3.95244099 12.04127674 2.56083273 0.70821201 8.35056882 1.45587556 0.70808592 14.91902284 0.09233874 1.43358855 7.87808077 8.73407071 2.26839321 15.43193628 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.61637703 6.69955326 13.12256350 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64194135 9.19621759 13.86863718 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77182169 8.46808984 12.17999742 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00278378 5.29200475 15.90106011 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60121877 1.97640252 13.04648961 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93724543 4.19408766 13.73072265 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83985548 4.26547737 12.05001362 7.34987933 0.97375311 8.43340980 6.46507724 1.06350688 15.31278732 4.90849823 1.83568967 7.92019695 3.79816726 1.49383641 15.52214925 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04838727 7.01615674 13.76093311 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56621573 9.54639142 13.94378170 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71004545 8.84483926 12.16638125 7.51958358 6.08489354 8.43223021 6.46859290 5.76024972 15.57935870 5.02470246 6.66390697 7.83340583 3.94246310 5.90391491 15.75378645 5.36701828 3.41391082 16.34454188 5.25566545 2.71012282 13.71368323 8.17911122 7.66778806 16.40165551 1.16892103 3.60876419 15.76332433 1.56962666 6.33943983 14.64256544 7.06575874 4.54889881 17.91798422 4.77327747 5.64212518 17.93909397 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 5.94982157 2.26022884 13.18516367 0.77044655 0.15223191 14.50261410 7.54750496 8.40903624 16.35529612 1.44708511 2.66918888 15.79228867 1.09308147 5.99848782 15.42627030 7.82710243 5.15411190 17.90113621 5.17426345 5.66637343 18.80944493 3.60589429 6.36103802 16.53584575 -------------------------------------------------------------------------------------------------------- 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 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. 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) : 0.4237924E+04 (-0.2386373E+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 = 46030.53387768 -Hartree energ DENC = -76136.61454183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07288609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01782181 eigenvalues EBANDS = -1929.11073758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.92357897 eV energy without entropy = 4237.94140077 energy(sigma->0) = 4237.92951957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4666945E+04 (-0.4569094E+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 = 46030.53387768 -Hartree energ DENC = -76136.61454183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07288609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01444483 eigenvalues EBANDS = -6596.08754323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.02096004 eV energy without entropy = -429.03540487 energy(sigma->0) = -429.02577499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5137907E+03 (-0.5115875E+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 = 46030.53387768 -Hartree energ DENC = -76136.61454183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07288609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10608640 eigenvalues EBANDS = -7109.96988473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.81165998 eV energy without entropy = -942.91774638 energy(sigma->0) = -942.84702211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222911E+02 (-0.1218389E+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 = 46030.53387768 -Hartree energ DENC = -76136.61454183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07288609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11515621 eigenvalues EBANDS = -7122.20806443 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.04076986 eV energy without entropy = -955.15592608 energy(sigma->0) = -955.07915527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4007252E+00 (-0.4001845E+00) number of electron 560.0000068 magnetization augmentation part 51.8940986 magnetization Broyden mixing: rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01 rms(prec ) = 0.84338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -76136.61454183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07288609 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11320430 eigenvalues EBANDS = -7122.60683769 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.44149503 eV energy without entropy = -955.55469934 energy(sigma->0) = -955.47922980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1079845E+03 (-0.4708088E+02) number of electron 560.0000057 magnetization augmentation part 42.2571170 magnetization Broyden mixing: rms(total) = 0.37628E+01 rms(broyden)= 0.37604E+01 rms(prec ) = 0.37966E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77461.52127360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.90676133 PAW double counting = 45872.01357807 -45475.37892197 entropy T*S EENTRO = 0.10282414 eigenvalues EBANDS = -5749.83104924 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.45703258 eV energy without entropy = -847.55985672 energy(sigma->0) = -847.49130729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5857238E+00 (-0.1484611E+01) number of electron 560.0000056 magnetization augmentation part 41.5705550 magnetization Broyden mixing: rms(total) = 0.14768E+01 rms(broyden)= 0.14766E+01 rms(prec ) = 0.15058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 1.2420 1.3268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77679.99301542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.04311939 PAW double counting = 65434.00457110 -65037.05537586 entropy T*S EENTRO = 0.08648248 eigenvalues EBANDS = -5542.20813910 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.87130874 eV energy without entropy = -846.95779121 energy(sigma->0) = -846.90013623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.3425842E+00 (-0.9184676E-01) number of electron 560.0000058 magnetization augmentation part 41.7549807 magnetization Broyden mixing: rms(total) = 0.59920E+00 rms(broyden)= 0.59909E+00 rms(prec ) = 0.61913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5008 1.0758 1.0758 2.3507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77789.25937595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.13875611 PAW double counting = 75852.61196000 -75455.67060357 entropy T*S EENTRO = 0.08931990 eigenvalues EBANDS = -5436.68982970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52872453 eV energy without entropy = -846.61804443 energy(sigma->0) = -846.55849783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3381 total energy-change (2. order) : 0.6538516E-01 (-0.7187072E-01) number of electron 560.0000057 magnetization augmentation part 41.7403639 magnetization Broyden mixing: rms(total) = 0.13681E+00 rms(broyden)= 0.13658E+00 rms(prec ) = 0.15188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3848 2.5306 1.1330 1.1330 0.7426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77908.64648888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.12464617 PAW double counting = 82750.18913806 -82353.71299419 entropy T*S EENTRO = 0.05900325 eigenvalues EBANDS = -5321.72769245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46333937 eV energy without entropy = -846.52234262 energy(sigma->0) = -846.48300712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.1993185E-01 (-0.1879294E-01) number of electron 560.0000058 magnetization augmentation part 41.6949864 magnetization Broyden mixing: rms(total) = 0.15187E+00 rms(broyden)= 0.15146E+00 rms(prec ) = 0.16786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 2.5262 1.1391 1.1391 0.7389 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77942.38919937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34759813 PAW double counting = 83360.99010075 -82964.61315438 entropy T*S EENTRO = 0.09110988 eigenvalues EBANDS = -5289.12091120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.44340752 eV energy without entropy = -846.53451740 energy(sigma->0) = -846.47377748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.1586585E-01 (-0.2582001E-02) number of electron 560.0000057 magnetization augmentation part 41.6843424 magnetization Broyden mixing: rms(total) = 0.10921E+00 rms(broyden)= 0.10900E+00 rms(prec ) = 0.12136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 2.5583 1.2377 1.1101 0.7978 0.7978 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77944.67852139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38363412 PAW double counting = 83271.63724750 -82875.25071641 entropy T*S EENTRO = 0.09915062 eigenvalues EBANDS = -5286.86938478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42754167 eV energy without entropy = -846.52669229 energy(sigma->0) = -846.46059188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4308 total energy-change (2. order) :-0.2863251E-02 (-0.1600408E-01) number of electron 560.0000059 magnetization augmentation part 41.6868880 magnetization Broyden mixing: rms(total) = 0.12886E+00 rms(broyden)= 0.12830E+00 rms(prec ) = 0.15174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0542 2.5647 1.4523 1.0603 0.7202 0.7202 0.6768 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77955.43775593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52589654 PAW double counting = 83018.33960367 -82621.89545594 entropy T*S EENTRO = 0.12164405 eigenvalues EBANDS = -5276.33538599 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43040492 eV energy without entropy = -846.55204897 energy(sigma->0) = -846.47095294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.2091591E-01 (-0.4607196E-02) number of electron 560.0000056 magnetization augmentation part 41.6806696 magnetization Broyden mixing: rms(total) = 0.69797E-01 rms(broyden)= 0.69467E-01 rms(prec ) = 0.81783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 2.5680 1.7849 0.9683 0.9683 0.7144 0.7144 0.4082 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77965.70499705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63747820 PAW double counting = 82803.18692719 -82406.71559190 entropy T*S EENTRO = 0.12678899 eigenvalues EBANDS = -5266.19114314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40948902 eV energy without entropy = -846.53627801 energy(sigma->0) = -846.45175201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) : 0.2197607E-02 (-0.5478931E-02) number of electron 560.0000057 magnetization augmentation part 41.6769620 magnetization Broyden mixing: rms(total) = 0.73682E-01 rms(broyden)= 0.73056E-01 rms(prec ) = 0.86841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9973 2.5745 1.8835 0.9965 0.9406 0.9406 0.5935 0.5935 0.2530 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77975.28881118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73312041 PAW double counting = 82572.57306581 -82176.06586179 entropy T*S EENTRO = 0.12569241 eigenvalues EBANDS = -5256.73554575 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40729141 eV energy without entropy = -846.53298382 energy(sigma->0) = -846.44918888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.2031090E-02 (-0.2099659E-02) number of electron 560.0000056 magnetization augmentation part 41.6777579 magnetization Broyden mixing: rms(total) = 0.48247E-01 rms(broyden)= 0.47662E-01 rms(prec ) = 0.57795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 2.5272 2.3255 1.0347 1.0347 0.8298 0.6913 0.6913 0.4265 0.1958 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77982.12278603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75492152 PAW double counting = 82505.62672797 -82109.09894351 entropy T*S EENTRO = 0.13505187 eigenvalues EBANDS = -5249.95128082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40526032 eV energy without entropy = -846.54031219 energy(sigma->0) = -846.45027761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.2722094E-02 (-0.7672593E-03) number of electron 560.0000056 magnetization augmentation part 41.6772855 magnetization Broyden mixing: rms(total) = 0.19269E-01 rms(broyden)= 0.19070E-01 rms(prec ) = 0.28045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0395 2.5678 2.5678 1.0713 1.0713 1.0625 1.0625 0.6131 0.6131 0.4129 0.1960 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -77991.14632344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80713130 PAW double counting = 82361.35471024 -81964.79741727 entropy T*S EENTRO = 0.13531242 eigenvalues EBANDS = -5241.00700015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40253822 eV energy without entropy = -846.53785065 energy(sigma->0) = -846.44764237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1573575E-02 (-0.8816024E-03) number of electron 560.0000056 magnetization augmentation part 41.6773522 magnetization Broyden mixing: rms(total) = 0.47373E-01 rms(broyden)= 0.47178E-01 rms(prec ) = 0.57198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0468 2.6194 2.6194 1.4381 1.0942 0.8668 0.8668 0.8645 0.8645 0.4668 0.4668 0.1971 0.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78003.03071598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86872743 PAW double counting = 82311.20496816 -81914.62815153 entropy T*S EENTRO = 0.13698414 eigenvalues EBANDS = -5229.20697269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40411180 eV energy without entropy = -846.54109594 energy(sigma->0) = -846.44977318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3363 total energy-change (2. order) : 0.6422053E-04 (-0.9687257E-03) number of electron 560.0000056 magnetization augmentation part 41.6783853 magnetization Broyden mixing: rms(total) = 0.16720E-01 rms(broyden)= 0.16229E-01 rms(prec ) = 0.20800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 2.9354 2.6127 1.5966 1.1102 1.0439 1.0439 0.8100 0.7448 0.7448 0.4396 0.4396 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78012.38426416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88952298 PAW double counting = 82318.36740858 -81921.77894952 entropy T*S EENTRO = 0.14260488 eigenvalues EBANDS = -5219.89141902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40404758 eV energy without entropy = -846.54665246 energy(sigma->0) = -846.45158254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3036621E-02 (-0.2231068E-03) number of electron 560.0000056 magnetization augmentation part 41.6786552 magnetization Broyden mixing: rms(total) = 0.16538E-01 rms(broyden)= 0.16496E-01 rms(prec ) = 0.20041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1031 3.3292 2.5779 1.6883 1.2264 1.2264 1.1100 0.8877 0.7700 0.7700 0.5184 0.5184 0.4262 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78019.51242403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91582104 PAW double counting = 82320.49521158 -81923.90258267 entropy T*S EENTRO = 0.14384645 eigenvalues EBANDS = -5212.79800524 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40708420 eV energy without entropy = -846.55093065 energy(sigma->0) = -846.45503302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2328926E-02 (-0.8568125E-04) number of electron 560.0000056 magnetization augmentation part 41.6780512 magnetization Broyden mixing: rms(total) = 0.99498E-02 rms(broyden)= 0.99364E-02 rms(prec ) = 0.11955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1440 3.6101 2.5519 2.1125 1.3074 1.3074 1.1218 0.9395 0.8300 0.8300 0.6013 0.6013 0.5108 0.4411 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78024.97731299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93613685 PAW double counting = 82335.43576534 -81938.84244549 entropy T*S EENTRO = 0.14444384 eigenvalues EBANDS = -5207.35704935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40941313 eV energy without entropy = -846.55385696 energy(sigma->0) = -846.45756107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2293219E-02 (-0.7247643E-04) number of electron 560.0000056 magnetization augmentation part 41.6778701 magnetization Broyden mixing: rms(total) = 0.47208E-02 rms(broyden)= 0.46548E-02 rms(prec ) = 0.58993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 4.3246 2.5833 2.3464 1.3659 1.3659 0.8324 0.8324 0.9496 0.9496 0.9894 0.7561 0.5310 0.5310 0.4327 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78028.48323922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94346971 PAW double counting = 82362.55426871 -81965.96424687 entropy T*S EENTRO = 0.14399600 eigenvalues EBANDS = -5203.85700333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41170634 eV energy without entropy = -846.55570234 energy(sigma->0) = -846.45970501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1585245E-02 (-0.1871962E-04) number of electron 560.0000056 magnetization augmentation part 41.6778376 magnetization Broyden mixing: rms(total) = 0.34049E-02 rms(broyden)= 0.33940E-02 rms(prec ) = 0.41495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 4.8063 2.6623 2.3068 1.5002 1.5002 0.8896 0.8896 1.0800 1.0800 0.9831 0.7712 0.7712 0.5171 0.5171 0.4319 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78031.21721915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94748659 PAW double counting = 82368.99272177 -81972.40364720 entropy T*S EENTRO = 0.14423528 eigenvalues EBANDS = -5201.12791755 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41329159 eV energy without entropy = -846.55752687 energy(sigma->0) = -846.46137002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.9252459E-03 (-0.1054048E-04) number of electron 560.0000056 magnetization augmentation part 41.6776546 magnetization Broyden mixing: rms(total) = 0.22853E-02 rms(broyden)= 0.22797E-02 rms(prec ) = 0.27451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 5.6105 2.7224 2.2946 2.1594 1.1428 1.1428 0.8954 0.8954 0.8979 0.8979 0.9546 0.8978 0.6868 0.5278 0.5278 0.4328 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78032.53617014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94813116 PAW double counting = 82368.30982496 -81971.72203360 entropy T*S EENTRO = 0.14446083 eigenvalues EBANDS = -5199.80947872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41421684 eV energy without entropy = -846.55867767 energy(sigma->0) = -846.46237045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2373 total energy-change (2. order) :-0.5624629E-03 (-0.4104827E-05) number of electron 560.0000056 magnetization augmentation part 41.6776193 magnetization Broyden mixing: rms(total) = 0.23792E-02 rms(broyden)= 0.23696E-02 rms(prec ) = 0.29022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 6.3993 2.7738 2.2943 2.2943 1.3617 1.3617 1.0286 1.0286 1.0409 1.0409 0.8362 0.8362 0.7169 0.7169 0.5257 0.5257 0.4326 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78033.40615025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94844421 PAW double counting = 82368.69732971 -81972.10996943 entropy T*S EENTRO = 0.14445657 eigenvalues EBANDS = -5198.93993878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41477930 eV energy without entropy = -846.55923587 energy(sigma->0) = -846.46293149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.3355742E-03 (-0.5018173E-05) number of electron 560.0000056 magnetization augmentation part 41.6775281 magnetization Broyden mixing: rms(total) = 0.10612E-02 rms(broyden)= 0.10398E-02 rms(prec ) = 0.12980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 6.9677 3.0305 2.5259 1.8150 1.8150 1.5114 1.0193 1.0193 0.9705 0.9705 0.9012 0.9012 0.7618 0.7618 0.6773 0.5279 0.5279 0.4326 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78033.93762791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94919529 PAW double counting = 82368.18415648 -81971.59689448 entropy T*S EENTRO = 0.14429570 eigenvalues EBANDS = -5198.40928862 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41511487 eV energy without entropy = -846.55941057 energy(sigma->0) = -846.46321344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1493563E-03 (-0.1775809E-05) number of electron 560.0000056 magnetization augmentation part 41.6775880 magnetization Broyden mixing: rms(total) = 0.10216E-02 rms(broyden)= 0.10195E-02 rms(prec ) = 0.11734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 7.3767 3.2580 2.5154 1.9003 1.9003 1.5980 1.0260 1.0260 1.0527 1.0527 0.9202 0.9202 0.7977 0.7977 0.6634 0.6634 0.5275 0.5275 0.4326 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78034.06108951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94871135 PAW double counting = 82368.59604554 -81972.00890299 entropy T*S EENTRO = 0.14422299 eigenvalues EBANDS = -5198.28530029 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41526423 eV energy without entropy = -846.55948722 energy(sigma->0) = -846.46333856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.6853422E-04 (-0.5658593E-06) number of electron 560.0000056 magnetization augmentation part 41.6775762 magnetization Broyden mixing: rms(total) = 0.76201E-03 rms(broyden)= 0.76118E-03 rms(prec ) = 0.90863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 7.6386 3.2690 2.5989 2.3569 2.3569 1.1364 1.1364 1.2723 1.0497 1.0497 1.0408 0.9103 0.9103 0.8256 0.8256 0.6658 0.6658 0.5280 0.5280 0.4326 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78034.18537745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94918173 PAW double counting = 82368.23220407 -81971.64515657 entropy T*S EENTRO = 0.14422561 eigenvalues EBANDS = -5198.16145882 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41533276 eV energy without entropy = -846.55955837 energy(sigma->0) = -846.46340797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3493464E-04 (-0.7166948E-06) number of electron 560.0000056 magnetization augmentation part 41.6775691 magnetization Broyden mixing: rms(total) = 0.44722E-03 rms(broyden)= 0.43857E-03 rms(prec ) = 0.51281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 8.0406 3.9854 2.6731 2.3739 2.3739 1.3549 1.0540 1.0540 1.1860 1.1860 0.9900 0.9900 0.8626 0.8626 0.8614 0.7946 0.7946 0.6276 0.5280 0.5280 0.4326 0.1972 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78034.22203975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94966705 PAW double counting = 82367.71247252 -81971.12529628 entropy T*S EENTRO = 0.14425236 eigenvalues EBANDS = -5198.12547229 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41536770 eV energy without entropy = -846.55962006 energy(sigma->0) = -846.46345182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1387367E-04 (-0.1976480E-06) number of electron 560.0000056 magnetization augmentation part 41.6775674 magnetization Broyden mixing: rms(total) = 0.33434E-03 rms(broyden)= 0.33421E-03 rms(prec ) = 0.36662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 8.0522 4.0324 2.7605 2.3543 2.3543 1.4114 1.4114 1.0999 1.0999 1.1332 1.0245 0.9717 0.9717 0.8640 0.8640 0.1972 0.1972 0.7392 0.7392 0.4326 0.5282 0.5282 0.6175 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78034.23149666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94957262 PAW double counting = 82367.32259131 -81970.73529790 entropy T*S EENTRO = 0.14421268 eigenvalues EBANDS = -5198.11601230 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41538157 eV energy without entropy = -846.55959425 energy(sigma->0) = -846.46345246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1862878E-05 (-0.1075997E-06) number of electron 560.0000056 magnetization augmentation part 41.6775674 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46030.53387768 -Hartree energ DENC = -78034.22673716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94949184 PAW double counting = 82367.38387821 -81970.79653461 entropy T*S EENTRO = 0.14420275 eigenvalues EBANDS = -5198.12073314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41538343 eV energy without entropy = -846.55958619 energy(sigma->0) = -846.46345102 -------------------------------------------------------------------------------------------------------- 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 -90.0956 2 -90.1166 3 -90.1710 4 -89.9151 5 -89.9464 6 -90.1056 7 -90.2443 8 -90.0489 9 -90.0659 10 -89.6985 11 -89.9148 12 -90.2210 13 -90.1032 14 -90.0772 15 -90.2312 16 -90.0776 17 -91.0149 18 -89.9184 19 -90.1928 20 -90.0724 21 -90.2734 22 -90.0143 23 -89.9964 24 -90.5354 25 -89.9198 26 -90.3527 27 -90.0849 28 -91.1098 29 -90.6684 30 -90.4786 31 -90.3224 32 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-803.42291 -795.68583 -779.58035 -8.99684 -0.65770 -4.32264 augment 336.92612 331.38142 328.88053 -0.39395 0.28984 3.19280 Kinetic 10556.73213 10467.41630 10427.41550 -8.44283 3.70519 47.99953 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8918995 -26.0261492 -40.9796347 7.2325657 0.7164143 2.7058196 in kB -11.4460077 -18.7451163 -29.5152392 5.2091950 0.5159914 1.9488439 external PRESSURE = -19.9021211 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.660E+01 -.498E+01 -.832E-02 0.146E-02 0.958E-03 0.145E-03 -.170E+02 -.182E+02 -.196E+03 0.207E+02 0.184E+02 0.205E+03 -.348E+01 -.309E+00 -.800E+01 -.289E-03 0.173E-03 0.803E-03 0.487E+02 -.680E+02 -.204E+03 -.516E+02 0.721E+02 0.211E+03 0.273E+01 -.393E+01 -.708E+01 -.290E-03 0.216E-03 0.223E-04 ----------------------------------------------------------------------------------------------- -.976E+02 -.779E+02 0.564E+02 -.213E-13 -.398E-12 0.682E-12 0.976E+02 0.779E+02 -.563E+02 -.182E-02 -.184E-03 -.877E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.043952 0.023121 0.043940 3.59852 1.21201 7.19910 -0.067572 -0.054604 0.026240 2.94207 0.86577 14.26808 0.042405 0.044366 -0.104611 0.93550 3.87752 3.50982 -0.016502 -0.011220 0.085559 0.86725 3.72603 10.84013 -0.190007 0.299828 -0.708374 3.38170 3.61775 5.35951 0.015086 0.013815 0.070749 3.33757 3.38994 12.57045 -0.092084 -0.155691 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-0.069889 -0.652836 0.96103 1.11568 2.52083 -0.000449 -0.002555 0.004681 1.90207 2.92574 1.70741 0.007079 -0.012030 0.017237 0.89076 5.98822 2.57460 -0.000221 -0.007211 0.009792 2.00258 7.70348 1.66802 0.001135 -0.010352 0.033018 5.72800 0.84158 2.53904 0.001753 -0.012062 -0.012979 6.67070 2.59686 1.68494 0.001575 -0.005908 0.021882 5.73064 5.71084 2.54542 0.006161 -0.005310 0.007147 6.72419 7.44694 1.66909 0.007983 -0.013729 0.029062 5.94982 2.26023 13.18516 0.086496 -0.007800 -0.074256 0.77045 0.15223 14.50261 -0.047643 -0.038163 -0.043585 7.54750 8.40904 16.35530 0.122916 -0.079731 0.030506 1.44709 2.66919 15.79229 0.015542 0.050896 0.004137 1.09308 5.99849 15.42627 0.038223 0.084192 -0.133146 7.82710 5.15411 17.90114 0.052964 -0.085446 -0.025883 5.17426 5.66637 18.80944 0.300400 -0.047962 0.680601 3.60589 6.36104 16.53585 -0.129493 0.170072 0.174746 ----------------------------------------------------------------------------------- total drift: -0.000807 -0.012389 0.055374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4153834347 eV energy without entropy= -846.5595861851 energy(sigma->0) = -846.46345102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.979 0.496 2.105 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.607 0.933 0.477 2.017 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.995 0.510 2.137 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 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 0.618 0.944 0.470 2.032 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.521 2.132 20 0.617 0.981 0.520 2.118 21 0.636 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.934 0.459 2.011 25 0.629 0.983 0.501 2.112 26 0.615 0.967 0.503 2.085 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.425 1.906 29 0.622 0.953 0.471 2.046 30 0.623 0.970 0.492 2.084 31 0.609 0.915 0.446 1.971 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.238 2.968 0.006 4.211 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.008 0.006 4.252 40 1.235 2.990 0.006 4.230 41 1.234 2.981 0.005 4.220 42 1.234 2.991 0.005 4.230 43 1.239 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.993 0.006 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.983 0.007 4.231 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.953 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.953 0.006 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.944 0.005 4.182 87 1.229 3.008 0.004 4.242 88 1.238 2.951 0.005 4.194 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.217 91 1.231 3.009 0.005 4.245 92 1.239 2.972 0.006 4.217 93 1.230 3.008 0.005 4.243 94 1.240 2.990 0.010 4.239 95 1.227 3.000 0.004 4.232 96 1.246 2.979 0.011 4.236 97 1.244 2.949 0.011 4.204 98 1.246 2.957 0.011 4.214 99 1.243 2.964 0.010 4.217 100 1.246 2.942 0.010 4.199 101 1.248 2.951 0.012 4.211 102 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 0.148 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 0.149 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.159 0.006 0.000 0.165 117 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 108.13 239.27 16.08 363.49 total amount of memory used by VASP MPI-rank0 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. 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): 1094.173 User time (sec): 885.713 System time (sec): 208.460 Elapsed time (sec): 1094.570 Maximum memory used (kb): 949452. Average memory used (kb): N/A Minor page faults: 339837 Major page faults: 0 Voluntary context switches: 25247