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 19:26:28 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- 43 1.64 39 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 94 1.63 51 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 1.48 95 1.58 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 0.403 0.610 0.675- 10 1.63 95 0.569 0.336 0.698- 31 1.58 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 0.724 0.461 0.757- 115 0.89 31 1.48 101 0.485 0.606 0.779- 116 0.82 102 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 0.081 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 0.800 0.505 0.767- 100 0.89 116 0.527 0.578 0.807- 101 0.82 117 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 0.303965860 0.089077250 0.609254830 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.341705140 0.349016410 0.536872380 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.320443390 0.595676900 0.614835410 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341182950 0.840588960 0.538760740 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813009500 0.121625780 0.616583800 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833682820 0.353417660 0.536115300 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.816226110 0.656714320 0.652205950 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836578790 0.856038890 0.545011740 0.964411640 0.387978440 0.650768150 0.544983400 0.216067440 0.652045370 0.616277160 0.486810360 0.713834370 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.305281450 0.187950060 0.552700720 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.355076010 0.440085480 0.595296960 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193447690 0.406159730 0.514255090 0.262802610 0.072679470 0.356440280 0.151285500 0.073843700 0.637064780 0.009476160 0.147120430 0.336272340 0.896361720 0.230610360 0.657740240 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.375470780 0.687926550 0.561153150 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373154190 0.943405550 0.591913750 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182490050 0.866654560 0.519746970 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.930528410 0.543438440 0.677391570 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782105970 0.200310480 0.555866120 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.916947140 0.429423820 0.586257370 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701472620 0.436567300 0.514663910 0.754273190 0.099930330 0.359976310 0.668010200 0.096445950 0.651208580 0.503729170 0.188385610 0.338070050 0.394663320 0.148922500 0.662938260 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.828025940 0.718738570 0.586402110 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885813420 0.978205290 0.593433690 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688978470 0.908002620 0.519395390 0.771688900 0.624455430 0.359925960 0.673837000 0.571578660 0.659699040 0.515654500 0.683876040 0.334365410 0.402567380 0.609609490 0.675408460 0.569153850 0.335835330 0.698320880 0.543569490 0.273717120 0.586089030 0.830348020 0.780923460 0.698998070 0.120904880 0.365398040 0.672463770 0.162890560 0.648701030 0.623711360 0.723578100 0.461384460 0.757361960 0.485257340 0.606245860 0.778781380 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 0.614044300 0.231053120 0.561997840 0.081498640 0.016826240 0.618678900 0.769177090 0.859144870 0.695139230 0.146773890 0.268250100 0.673532910 0.112076970 0.615403900 0.656761010 0.800229760 0.504837570 0.767184690 0.527230350 0.578039330 0.806901390 0.360592170 0.697885230 0.718191840 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 0.30396586 0.08907725 0.60925483 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34170514 0.34901641 0.53687238 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32044339 0.59567690 0.61483541 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34118295 0.84058896 0.53876074 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81300950 0.12162578 0.61658380 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83368282 0.35341766 0.53611530 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81622611 0.65671432 0.65220595 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83657879 0.85603889 0.54501174 0.96441164 0.38797844 0.65076815 0.54498340 0.21606744 0.65204537 0.61627716 0.48681036 0.71383437 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30528145 0.18795006 0.55270072 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35507601 0.44008548 0.59529696 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19344769 0.40615973 0.51425509 0.26280261 0.07267947 0.35644028 0.15128550 0.07384370 0.63706478 0.00947616 0.14712043 0.33627234 0.89636172 0.23061036 0.65774024 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37547078 0.68792655 0.56115315 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37315419 0.94340555 0.59191375 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18249005 0.86665456 0.51974697 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.93052841 0.54343844 0.67739157 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78210597 0.20031048 0.55586612 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91694714 0.42942382 0.58625737 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70147262 0.43656730 0.51466391 0.75427319 0.09993033 0.35997631 0.66801020 0.09644595 0.65120858 0.50372917 0.18838561 0.33807005 0.39466332 0.14892250 0.66293826 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82802594 0.71873857 0.58640211 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88581342 0.97820529 0.59343369 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68897847 0.90800262 0.51939539 0.77168890 0.62445543 0.35992596 0.67383700 0.57157866 0.65969904 0.51565450 0.68387604 0.33436541 0.40256738 0.60960949 0.67540846 0.56915385 0.33583533 0.69832088 0.54356949 0.27371712 0.58608903 0.83034802 0.78092346 0.69899807 0.12090488 0.36539804 0.67246377 0.16289056 0.64870103 0.62371136 0.72357810 0.46138446 0.75736196 0.48525734 0.60624586 0.77878138 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 0.61404430 0.23105312 0.56199784 0.08149864 0.01682624 0.61867890 0.76917709 0.85914487 0.69513923 0.14677389 0.26825010 0.67353291 0.11207697 0.61540390 0.65676101 0.80022976 0.50483757 0.76718469 0.52723035 0.57803933 0.80690139 0.36059217 0.69788523 0.71819184 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96194061 0.86799723 14.27342720 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.32968423 3.40092758 12.57767432 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.12250293 5.80446633 14.40416724 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32459584 8.19096781 12.62191421 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92222473 1.18516052 14.44512796 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12367218 3.44381477 12.55993769 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.95356841 6.39923448 15.27967229 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15189143 8.34151688 12.76836064 9.39753563 3.78058607 15.24598797 5.31049264 2.10543028 15.27591027 6.00520186 4.74363593 16.72348319 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.97476014 1.83144553 12.94849560 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.45997427 4.28833374 13.94642668 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88501619 3.95775038 12.04780369 2.56083273 0.70821201 8.35056882 1.47417432 0.71955664 14.92494981 0.09233874 1.43358855 7.87808077 8.73443544 2.24714114 15.40932787 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.65870743 6.70337644 13.14651643 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.63613384 9.19284557 13.86716592 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77824144 8.44495936 12.17646569 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.06736660 5.29543806 15.86971294 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62109085 1.95188942 13.02265358 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93502636 4.18444312 13.73465006 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83537368 4.25405147 12.05738139 7.34987933 0.97375311 8.43340980 6.50930515 0.93980020 15.25630623 4.90849823 1.83568967 7.92019695 3.84572568 1.45114850 15.53110542 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.06854973 7.00361862 13.73804098 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63164942 9.53194537 13.90277459 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71362668 8.84786809 12.16822899 7.51958358 6.08489354 8.43223021 6.56608336 5.56964537 15.45521801 5.02470246 6.66390697 7.83340583 3.92274537 5.94022995 15.82325327 5.54601724 3.27248692 16.36003811 5.29671505 2.66718721 13.73070625 8.09117682 7.60956809 16.37590310 1.17813584 3.56055543 15.75426602 1.58725774 6.32115042 14.61211015 7.05077655 4.49587782 17.74323364 4.72850280 5.90745366 18.24504096 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 5.98344415 2.25145554 13.16630556 0.79414883 0.16396027 14.49421129 7.49510770 8.37178254 16.28549944 1.43021175 2.61391481 15.77931348 1.09211386 5.99669253 15.38638678 7.79769485 4.91929883 17.97335742 5.13750124 5.63260020 18.90382756 3.51372549 6.80041700 16.82556861 -------------------------------------------------------------------------------------------------------- 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) : 0.4237546E+04 (-0.2386775E+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 = 46100.62368454 -Hartree energ DENC = -76199.23878687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65043601 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01209410 eigenvalues EBANDS = -1936.56183912 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.54550507 eV energy without entropy = 4237.53341096 energy(sigma->0) = 4237.54147370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4658525E+04 (-0.4557988E+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 = 46100.62368454 -Hartree energ DENC = -76199.23878687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65043601 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02481939 eigenvalues EBANDS = -6595.09909726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.97902779 eV energy without entropy = -421.00384718 energy(sigma->0) = -420.98730092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5180422E+03 (-0.5156483E+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 = 46100.62368454 -Hartree energ DENC = -76199.23878687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65043601 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01572451 eigenvalues EBANDS = -7113.13216163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -939.02118704 eV energy without entropy = -939.03691155 energy(sigma->0) = -939.02642854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1245881E+02 (-0.1241121E+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 = 46100.62368454 -Hartree energ DENC = -76199.23878687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65043601 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01589644 eigenvalues EBANDS = -7125.59114256 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.47999604 eV energy without entropy = -951.49589248 energy(sigma->0) = -951.48529485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4107679E+00 (-0.4102180E+00) number of electron 560.0000251 magnetization augmentation part 51.9667293 magnetization Broyden mixing: rms(total) = 0.81760E+01 rms(broyden)= 0.81705E+01 rms(prec ) = 0.84911E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -76199.23878687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.65043601 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01579147 eigenvalues EBANDS = -7126.00180546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.89076391 eV energy without entropy = -951.90655538 energy(sigma->0) = -951.89602773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1097111E+03 (-0.4754163E+02) number of electron 560.0000210 magnetization augmentation part 42.2243248 magnetization Broyden mixing: rms(total) = 0.37933E+01 rms(broyden)= 0.37909E+01 rms(prec ) = 0.38265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 1.1296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -77518.67730802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.96605829 PAW double counting = 46012.63481827 -45616.17209057 entropy T*S EENTRO = 0.01159622 eigenvalues EBANDS = -5757.28362462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.17969490 eV energy without entropy = -842.19129112 energy(sigma->0) = -842.18356031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.5815391E+00 (-0.1479280E+01) number of electron 560.0000209 magnetization augmentation part 41.5921610 magnetization Broyden mixing: rms(total) = 0.14705E+01 rms(broyden)= 0.14703E+01 rms(prec ) = 0.14990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 1.2734 1.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -77727.70238489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.75336101 PAW double counting = 65713.07220876 -65316.24532437 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5558.82846771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.59815585 eV energy without entropy = -841.60975167 energy(sigma->0) = -841.60202112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3697446E+00 (-0.9853218E-01) number of electron 560.0000210 magnetization augmentation part 41.7664340 magnetization Broyden mixing: rms(total) = 0.60374E+00 rms(broyden)= 0.60372E+00 rms(prec ) = 0.62136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 1.0853 1.0853 2.5011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -77832.26245436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.87067635 PAW double counting = 75891.74590021 -75495.06482425 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5457.87016051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.22841121 eV energy without entropy = -841.24000703 energy(sigma->0) = -841.23227648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.6151950E-01 (-0.4378180E-01) number of electron 560.0000210 magnetization augmentation part 41.7090868 magnetization Broyden mixing: rms(total) = 0.91647E-01 rms(broyden)= 0.91594E-01 rms(prec ) = 0.10358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.5061 1.3374 1.0283 1.0283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -77959.99082577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.59084530 PAW double counting = 83805.78664804 -83409.61664802 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5335.28936262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16689171 eV energy without entropy = -841.17848754 energy(sigma->0) = -841.17075699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.2214636E-02 (-0.6798944E-02) number of electron 560.0000210 magnetization augmentation part 41.6721182 magnetization Broyden mixing: rms(total) = 0.58521E-01 rms(broyden)= 0.58491E-01 rms(prec ) = 0.69033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 2.5476 1.6483 1.0212 1.0212 0.7454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -77984.06714309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11299216 PAW double counting = 83361.78033849 -82965.58121443 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5311.76210156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16467707 eV energy without entropy = -841.17627290 energy(sigma->0) = -841.16854235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.5074075E-02 (-0.9580495E-03) number of electron 560.0000210 magnetization augmentation part 41.6783598 magnetization Broyden mixing: rms(total) = 0.32142E-01 rms(broyden)= 0.32137E-01 rms(prec ) = 0.43265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 2.5110 2.2469 1.0245 1.0245 0.9783 0.9783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -77999.76503381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30835569 PAW double counting = 83160.65598623 -82764.37205954 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5296.33930293 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.15960300 eV energy without entropy = -841.17119883 energy(sigma->0) = -841.16346828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.4090139E-02 (-0.5721872E-03) number of electron 560.0000210 magnetization augmentation part 41.6772037 magnetization Broyden mixing: rms(total) = 0.12464E-01 rms(broyden)= 0.12454E-01 rms(prec ) = 0.23944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 2.9888 2.5156 1.1590 1.1590 0.9148 0.9504 0.9504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78018.47742105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46041332 PAW double counting = 82865.73828135 -82469.38798250 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5277.84125534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.15551286 eV energy without entropy = -841.16710869 energy(sigma->0) = -841.15937814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3508235E-03 (-0.4968582E-03) number of electron 560.0000210 magnetization augmentation part 41.6823473 magnetization Broyden mixing: rms(total) = 0.13140E-01 rms(broyden)= 0.13133E-01 rms(prec ) = 0.18274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 2.9518 2.5434 1.4213 1.0880 1.0880 1.0282 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78036.81629662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55884529 PAW double counting = 82750.86385221 -82354.45778141 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5259.65693452 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.15586368 eV energy without entropy = -841.16745951 energy(sigma->0) = -841.15972896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3778062E-02 (-0.3347623E-03) number of electron 560.0000210 magnetization augmentation part 41.6806410 magnetization Broyden mixing: rms(total) = 0.82592E-02 rms(broyden)= 0.82484E-02 rms(prec ) = 0.11965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 3.1758 2.5469 1.6498 1.0678 1.0678 1.0472 0.8958 0.8958 0.8197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78046.18031171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58530837 PAW double counting = 82830.14748279 -82433.75463865 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5250.30993391 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.15964175 eV energy without entropy = -841.17123757 energy(sigma->0) = -841.16350702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.2682594E-02 (-0.5087797E-04) number of electron 560.0000210 magnetization augmentation part 41.6799498 magnetization Broyden mixing: rms(total) = 0.51180E-02 rms(broyden)= 0.51159E-02 rms(prec ) = 0.78385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6838 4.6781 2.6999 2.4494 1.0907 1.0907 1.0703 1.0703 0.9001 0.9001 0.8888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78052.78025562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61157557 PAW double counting = 82849.00089433 -82452.60605251 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5243.74093747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16232434 eV energy without entropy = -841.17392017 energy(sigma->0) = -841.16618962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4018307E-02 (-0.8885470E-04) number of electron 560.0000210 magnetization augmentation part 41.6787645 magnetization Broyden mixing: rms(total) = 0.31856E-02 rms(broyden)= 0.31817E-02 rms(prec ) = 0.41246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7210 5.5707 2.7855 2.4916 1.0672 1.0672 1.1546 1.1546 0.9759 0.9759 0.8965 0.7919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78061.35998247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63335719 PAW double counting = 82897.14516672 -82500.75413823 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5235.18319722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16634265 eV energy without entropy = -841.17793847 energy(sigma->0) = -841.17020792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1273122E-02 (-0.2411623E-04) number of electron 560.0000210 magnetization augmentation part 41.6782924 magnetization Broyden mixing: rms(total) = 0.26317E-02 rms(broyden)= 0.26302E-02 rms(prec ) = 0.31932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6927 5.9135 2.8049 2.4652 1.6235 1.0988 1.0988 0.9984 0.9984 0.9866 0.9866 0.7644 0.5731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78062.93489149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63341048 PAW double counting = 82895.79953433 -82499.41014748 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5233.60797298 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16761577 eV energy without entropy = -841.17921160 energy(sigma->0) = -841.17148104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2868 total energy-change (2. order) :-0.9578089E-03 (-0.4820706E-05) number of electron 560.0000210 magnetization augmentation part 41.6785229 magnetization Broyden mixing: rms(total) = 0.15016E-02 rms(broyden)= 0.15010E-02 rms(prec ) = 0.19145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7935 6.6835 3.0611 2.5364 2.2545 0.9898 0.9898 1.1072 1.1072 0.8978 0.8978 0.9798 0.9798 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78063.57675349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62830027 PAW double counting = 82881.42571462 -82485.03521044 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5232.96307588 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16857358 eV energy without entropy = -841.18016941 energy(sigma->0) = -841.17243885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.7055593E-03 (-0.3498258E-05) number of electron 560.0000210 magnetization augmentation part 41.6788804 magnetization Broyden mixing: rms(total) = 0.68249E-03 rms(broyden)= 0.68177E-03 rms(prec ) = 0.88836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8815 7.6095 3.6344 2.6321 2.4436 1.3946 1.0538 1.0538 1.0524 1.0524 1.0211 0.8904 0.8904 0.8064 0.8064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78064.18182097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62412684 PAW double counting = 82878.23617754 -82481.84517474 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5232.35503916 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16927914 eV energy without entropy = -841.18087496 energy(sigma->0) = -841.17314441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.2159761E-03 (-0.3089609E-05) number of electron 560.0000210 magnetization augmentation part 41.6789831 magnetization Broyden mixing: rms(total) = 0.56018E-03 rms(broyden)= 0.55920E-03 rms(prec ) = 0.63235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 7.6960 3.7819 2.7011 2.4443 1.4240 1.0150 1.0150 1.1138 1.1138 1.0250 1.0250 0.8724 0.8724 0.7675 0.7675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78064.37665571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62441733 PAW double counting = 82876.98218202 -82480.59098960 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5232.16090051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16949511 eV energy without entropy = -841.18109094 energy(sigma->0) = -841.17336039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3924828E-04 (-0.6358897E-06) number of electron 560.0000210 magnetization augmentation part 41.6788892 magnetization Broyden mixing: rms(total) = 0.55106E-03 rms(broyden)= 0.55099E-03 rms(prec ) = 0.59115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8310 7.7690 3.7994 2.7865 2.4275 1.7689 1.0203 1.0203 1.1388 1.1388 0.9634 0.9634 1.0201 1.0201 0.8445 0.8445 0.7710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78064.38556468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62603916 PAW double counting = 82877.44102843 -82481.04958420 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5232.15390444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16953436 eV energy without entropy = -841.18113019 energy(sigma->0) = -841.17339964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1867786E-04 (-0.1674650E-06) number of electron 560.0000210 magnetization augmentation part 41.6789015 magnetization Broyden mixing: rms(total) = 0.37219E-03 rms(broyden)= 0.37216E-03 rms(prec ) = 0.40166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8951 7.9977 4.5534 2.9017 2.4591 2.1880 1.0694 1.0694 1.1062 1.1062 1.2656 1.0655 1.0655 0.9882 0.8898 0.8898 0.8009 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78064.38427710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62620978 PAW double counting = 82877.93166901 -82481.53985245 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5232.15575363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16955304 eV energy without entropy = -841.18114887 energy(sigma->0) = -841.17341832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1383848E-04 (-0.2074171E-06) number of electron 560.0000210 magnetization augmentation part 41.6788548 magnetization Broyden mixing: rms(total) = 0.13274E-03 rms(broyden)= 0.13253E-03 rms(prec ) = 0.15038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8737 7.8960 4.7726 2.9201 2.5530 2.3065 1.6099 1.0780 1.0780 1.0883 1.0883 1.0699 1.0699 0.9311 0.9311 0.9482 0.7852 0.8006 0.8006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78064.39480083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62699900 PAW double counting = 82878.39476956 -82482.00287387 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5232.14611209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16956688 eV energy without entropy = -841.18116271 energy(sigma->0) = -841.17343215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1836503E-05 (-0.6024549E-07) number of electron 560.0000210 magnetization augmentation part 41.6788548 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46100.62368454 -Hartree energ DENC = -78064.40618786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62725254 PAW double counting = 82878.41743092 -82482.02563868 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5232.13487700 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.16956871 eV energy without entropy = -841.18116454 energy(sigma->0) = -841.17343399 -------------------------------------------------------------------------------------------------------- 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 -90.2374 2 -90.2658 3 -90.1428 4 -89.9899 5 -90.0029 6 -90.2232 7 -90.2658 8 -90.1394 9 -90.2145 10 -89.4843 11 -89.9654 12 -90.3215 13 -90.2112 14 -90.0667 15 -90.3804 16 -90.2456 17 -91.0857 18 -90.0022 19 -90.3012 20 -90.1938 21 -90.3508 22 -90.1762 23 -90.1464 24 -90.6278 25 -89.9829 26 -90.4626 27 -90.1895 28 -91.1396 29 -90.7435 30 -90.5862 31 -90.5788 32 -75.4947 33 -76.2127 34 -76.1355 35 -75.9449 36 -76.5088 37 -76.0446 38 -76.1309 39 -75.6362 40 -76.0799 41 -76.1753 42 -76.0882 43 -75.6759 44 -76.1414 45 -76.2454 46 -76.1458 47 -76.6714 48 -75.5218 49 -75.9432 50 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-.547E-04 0.502E-04 0.299E+02 -.534E+02 -.166E+03 -.284E+02 0.509E+02 0.164E+03 0.521E+00 -.130E+01 -.173E+01 -.232E-04 0.480E-04 0.188E-03 ----------------------------------------------------------------------------------------------- -.717E+02 -.874E+02 0.537E+02 0.146E-11 -.256E-12 -.287E-11 0.717E+02 0.874E+02 -.537E+02 0.125E-03 -.888E-03 0.259E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.006202 0.071214 0.142692 3.59852 1.21201 7.19910 -0.073375 -0.060400 -0.005170 2.96194 0.86800 14.27343 0.022287 -0.033437 -0.065889 0.93550 3.87752 3.50982 0.000200 -0.034170 0.032390 0.86725 3.72603 10.84013 -0.117412 0.413899 -0.507520 3.38170 3.61775 5.35951 -0.006037 0.016842 -0.025987 3.32968 3.40093 12.57767 -0.051861 0.092499 0.141116 1.21249 6.15458 8.95201 -0.089396 -0.195408 0.252698 3.65594 6.08705 7.18763 -0.022121 0.009116 0.099771 3.12250 5.80447 14.40417 -0.135557 0.267436 0.411266 1.06302 8.73520 3.43736 0.006344 -0.006065 0.023877 0.81718 8.54004 10.86348 0.304490 -0.111144 0.007669 3.46113 8.49872 5.35635 -0.012857 -0.034839 -0.028334 3.32460 8.19097 12.62191 0.039914 -0.103550 0.166527 6.04509 1.69179 9.06343 0.024095 -0.057437 -0.148359 8.42924 0.96791 7.22369 0.071004 -0.027478 -0.042350 7.92222 1.18516 14.44513 -0.006791 -0.074412 -0.067423 5.77098 3.59982 3.48316 0.045092 -0.005874 0.051553 5.80366 4.14238 10.80307 -0.277689 0.833926 -0.204368 8.20936 3.39079 5.37960 0.028434 0.037091 -0.025318 8.12367 3.44381 12.55994 0.044749 0.016562 -0.030707 6.11699 6.61877 9.02632 -0.066198 -0.058702 0.163138 8.49158 5.89577 7.15046 0.045122 0.029329 0.071414 7.95357 6.39923 15.27967 0.361380 0.427027 -0.106899 5.84218 8.47711 3.46119 0.040323 -0.000998 0.055360 5.70641 9.01642 10.85556 0.306767 -0.668451 0.635323 8.30775 8.28976 5.30811 -0.001010 0.014917 -0.046034 8.15189 8.34152 12.76836 0.027376 -0.004558 -0.009734 9.39754 3.78059 15.24599 0.280168 0.039076 -0.202794 5.31049 2.10543 15.27591 -0.293361 -0.325650 -0.209189 6.00520 4.74364 16.72348 -6.253613 3.691921 -1.340553 0.65333 0.17188 2.42458 -0.012110 -0.008871 -0.004200 0.74994 0.30361 10.27605 -0.128563 0.030397 -0.115229 2.89341 2.36961 6.29161 0.001163 0.024021 0.007446 2.97476 1.83145 12.94850 0.016138 -0.045365 -0.015849 1.46045 2.64167 2.52413 0.006205 0.032875 -0.013232 1.47769 2.71859 9.72552 -0.024090 -0.153558 -0.110058 4.03057 4.79419 6.27937 0.020714 -0.087765 -0.032358 3.45997 4.28833 13.94643 0.049815 -0.127531 -0.108336 4.48867 3.03385 4.31613 0.035867 -0.020643 -0.018221 4.32554 3.67707 11.26406 -0.446941 -0.684256 1.283279 2.12600 4.26732 4.55778 -0.049075 0.021045 -0.008877 1.88502 3.95775 12.04780 -0.025081 0.016064 -0.065522 2.56083 0.70821 8.35057 0.040402 -0.002931 -0.044444 1.47417 0.71956 14.92495 -0.054638 0.007193 0.025903 0.09234 1.43359 7.87808 -0.042811 0.024273 -0.057970 8.73444 2.24714 15.40933 -0.058192 0.098436 0.125080 0.45069 5.09392 2.57366 -0.009137 -0.004711 0.003600 0.64666 5.15975 10.10701 -0.234817 0.139743 -0.416009 2.96019 7.25541 6.28748 -0.016402 0.062041 -0.035081 3.65871 6.70338 13.14652 0.018397 0.083941 -0.210261 1.57142 7.45479 2.50207 0.001462 -0.009304 -0.005150 1.35941 7.60751 9.65855 -0.030791 0.101174 0.011913 4.06550 9.69238 6.28906 0.022227 -0.042742 -0.006120 3.63613 9.19285 13.86717 0.000066 0.043526 -0.027084 4.59993 7.91068 4.35144 0.026550 0.002515 -0.001095 4.24174 8.50351 11.33393 0.407871 0.232164 -0.457489 2.23129 9.13437 4.50555 -0.034403 0.023617 -0.001856 1.77824 8.44496 12.17647 -0.087696 0.026491 -0.070967 2.65578 5.64968 8.40041 0.061189 0.022130 -0.089951 0.23574 6.28246 7.66394 -0.022065 0.058447 -0.092640 9.06737 5.29544 15.86971 0.019513 -0.177545 0.249162 5.39286 9.64919 2.45196 0.009741 -0.013118 -0.010821 5.56414 0.80571 10.34677 0.097067 -0.033250 0.206498 7.92117 1.92295 6.01240 -0.027051 0.037610 0.012842 7.62109 1.95189 13.02265 0.024179 -0.016800 0.021137 6.29447 2.33133 2.54012 -0.011262 0.014879 -0.011347 6.37552 3.18754 9.61375 0.077076 -0.065202 0.158481 8.52188 4.35878 6.64657 -0.007158 -0.102803 -0.062420 8.93503 4.18444 13.73465 -0.061258 -0.042144 -0.066033 9.45771 3.23266 4.35854 0.068737 -0.027049 -0.028576 9.17844 3.20512 11.41567 1.096617 -0.301533 -1.762945 6.93539 3.97313 4.56129 -0.058934 0.015566 -0.014513 6.83537 4.25405 12.05738 -0.006210 0.016109 -0.011410 7.34988 0.97375 8.43341 -0.074928 0.023664 0.048353 6.50931 0.93980 15.25631 0.022319 0.049748 0.059926 4.90850 1.83569 7.92020 0.052799 0.011657 0.052879 3.84573 1.45115 15.53111 0.066183 0.029843 0.058750 5.35614 4.78866 2.48025 -0.005341 0.003708 -0.031285 5.68422 5.66589 10.26642 -0.169195 0.053236 -0.349807 8.00619 6.80270 5.89388 -0.030105 0.048901 -0.023840 8.06855 7.00362 13.73804 -0.037652 -0.007050 -0.065787 6.33458 7.19421 2.52223 0.007903 0.009598 -0.007081 6.27448 8.11851 9.63065 0.002706 0.100298 -0.088242 8.62408 9.22829 6.60010 0.010678 -0.041893 -0.010475 8.63165 9.53195 13.90277 -0.015384 0.054435 0.019962 9.55504 8.15649 4.28762 0.072840 -0.023716 -0.013305 9.08290 8.09782 11.38952 -0.825351 0.253812 1.784078 7.03777 8.88650 4.49301 -0.073742 0.046509 -0.031328 6.71363 8.84787 12.16823 0.000971 0.001285 -0.020315 7.51958 6.08489 8.43223 -0.009262 -0.012516 -0.036009 6.56608 5.56965 15.45522 -0.446993 0.276366 -0.759632 5.02470 6.66391 7.83341 -0.014633 0.018332 -0.075116 3.92275 5.94023 15.82325 -1.015646 2.983706 3.625188 5.54602 3.27249 16.36004 -0.880554 -1.108733 -0.525208 5.29672 2.66719 13.73071 0.012267 0.097668 -0.007193 8.09118 7.60957 16.37590 0.019066 -0.033398 -0.010991 1.17814 3.56056 15.75427 -0.072818 -0.002312 0.002561 1.58726 6.32115 14.61211 -0.224505 0.058711 -0.185568 7.05078 4.49588 17.74323 0.871863 -3.525138 3.563449 4.72850 5.90745 18.24504 -5.066489 2.887625 -13.093670 0.96103 1.11568 2.52083 0.002761 -0.016445 -0.007626 1.90207 2.92574 1.70741 0.008440 -0.015096 0.004450 0.89076 5.98822 2.57460 0.009576 0.006439 -0.003411 2.00258 7.70348 1.66802 0.001208 -0.012690 0.017481 5.72800 0.84158 2.53904 0.004033 -0.013911 -0.022888 6.67070 2.59686 1.68494 0.001276 -0.010752 0.009640 5.73064 5.71084 2.54542 0.013870 0.016442 -0.004679 6.72419 7.44694 1.66909 0.005514 -0.017290 0.012897 5.98344 2.25146 13.16631 0.059546 -0.036810 -0.034796 0.79415 0.16396 14.49421 0.026990 -0.000365 0.005785 7.49511 8.37178 16.28550 -0.021409 -0.007912 0.031989 1.43021 2.61391 15.77931 0.028026 -0.016997 0.003444 1.09211 5.99669 15.38639 0.019555 0.005651 0.044676 7.79769 4.91930 17.97336 4.289244 2.580982 1.433171 5.13750 5.63260 18.90383 6.517281 -4.247580 10.950762 3.51373 6.80042 16.82557 1.970515 -3.793430 -3.638628 ----------------------------------------------------------------------------------- total drift: 0.004899 -0.027732 0.048810 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -841.1695687143 eV energy without entropy= -841.1811645417 energy(sigma->0) = -841.17343399 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.991 0.504 2.129 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 2.036 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 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 0.497 2.101 31 0.635 0.983 0.512 2.131 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 4.260 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 2.952 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 4.237 93 1.231 3.007 0.005 4.242 94 1.255 2.833 0.005 4.094 95 1.232 3.019 0.005 4.256 96 1.246 2.982 0.011 4.239 97 1.243 2.956 0.011 4.209 98 1.247 2.954 0.011 4.213 99 1.243 2.966 0.010 4.219 100 1.241 3.103 0.013 4.357 101 1.263 2.916 0.015 4.194 102 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 0.178 0.009 0.001 0.188 116 0.219 0.012 0.001 0.233 117 0.082 0.001 0.000 0.083 -------------------------------------------------- tot 108.21 239.41 16.17 363.79 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): 1024.806 User time (sec): 832.446 System time (sec): 192.360 Elapsed time (sec): 1025.065 Maximum memory used (kb): 942560. Average memory used (kb): N/A Minor page faults: 294225 Major page faults: 0 Voluntary context switches: 22368