vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 06:33:27 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 0.305 0.090 0.609- 55 1.62 45 1.64 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 0.343 0.350 0.537- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.320 0.597 0.616- 94 1.62 39 1.62 99 1.64 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 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.811 0.123 0.617- 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 68 1.63 74 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 1.57 70 1.60 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 0.810 0.656 0.653- 92 1.62 97 1.63 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 0.837 0.855 0.546- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.225 0.653- 95 1.60 78 1.62 96 1.65 76 1.68 31 0.594 0.505 0.719- 95 1.65 100 1.66 92 1.66 101 1.70 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 0.304 0.189 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 0.356 0.441 0.596- 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 0.195 0.407 0.514- 5 1.60 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.64 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 0.377 0.690 0.562- 14 1.62 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 0.944 0.592- 14 1.62 3 1.62 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 0.183 0.865 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 0.922 0.541 0.678- 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 0.783 0.201 0.556- 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 0.918 0.429 0.586- 21 1.60 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 0.702 0.437 0.515- 21 1.61 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.665 0.105 0.652- 17 1.65 30 1.68 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.150 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 0.717 0.587- 28 1.66 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 0.885 0.979 0.594- 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 1.69 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 0.662 0.585 0.663- 24 1.62 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.406 0.612 0.675- 117 1.01 10 1.62 95 0.549 0.351 0.696- 30 1.60 31 1.65 96 0.542 0.273 0.585- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.161 0.649 0.625- 114 0.98 10 1.64 100 0.715 0.466 0.766- 115 0.97 31 1.66 101 0.489 0.590 0.764- 116 1.02 31 1.70 102 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 0.613 0.229 0.562- 96 0.98 111 0.081 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.112 0.615 0.659- 99 0.98 115 0.795 0.525 0.768- 100 0.97 116 0.523 0.587 0.806- 101 1.02 117 0.373 0.661 0.710- 94 1.01 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 0.304526200 0.089696770 0.609414780 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.343145730 0.349913340 0.537462750 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.319956980 0.596759110 0.615835420 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341675290 0.841446650 0.538841340 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.811178890 0.122588540 0.617217580 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.834342520 0.353510240 0.536223870 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.810006830 0.656188360 0.652985040 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.836677010 0.854895480 0.545524310 0.964113820 0.388224560 0.650869470 0.541753240 0.224589430 0.652528970 0.593751690 0.504732210 0.718641620 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303719430 0.189413530 0.553048700 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356451640 0.441074960 0.596187090 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194614600 0.407260420 0.514187570 0.262802610 0.072679470 0.356440280 0.151358760 0.072585450 0.637087680 0.009476160 0.147120430 0.336272340 0.896087300 0.231006690 0.658227090 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.377144550 0.689627940 0.562353100 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373494110 0.944177610 0.591699780 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182596470 0.865249200 0.519527250 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.922430130 0.540642520 0.678276790 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782797370 0.200571220 0.556013250 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918045770 0.429269980 0.586049870 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.702002280 0.436971280 0.514590680 0.754273190 0.099930330 0.359976310 0.665221550 0.104573020 0.652158430 0.503729170 0.188385610 0.338070050 0.395437050 0.149541490 0.662834940 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.828103310 0.717059020 0.586964250 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.884954000 0.978685030 0.593715110 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689325360 0.907755080 0.519351880 0.771688900 0.624455430 0.359925960 0.661640830 0.584813460 0.662654360 0.515654500 0.683876040 0.334365410 0.405557340 0.611591630 0.674768510 0.548649710 0.350535960 0.696343010 0.542061330 0.273110070 0.585105260 0.830060420 0.780088340 0.698892490 0.120846880 0.366170830 0.672680940 0.161368970 0.648514400 0.625065880 0.714826160 0.465819320 0.765888790 0.489179610 0.590065550 0.764376240 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 0.613099860 0.229318280 0.561640360 0.081159700 0.015770360 0.618824930 0.769195460 0.858057800 0.695184280 0.147699390 0.269085160 0.673970740 0.111795050 0.615270760 0.658544900 0.794595270 0.524887220 0.767876000 0.522718020 0.586528670 0.805799310 0.372671760 0.660873940 0.710281090 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 0.30452620 0.08969677 0.60941478 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34314573 0.34991334 0.53746275 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31995698 0.59675911 0.61583542 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34167529 0.84144665 0.53884134 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81117889 0.12258854 0.61721758 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83434252 0.35351024 0.53622387 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81000683 0.65618836 0.65298504 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83667701 0.85489548 0.54552431 0.96411382 0.38822456 0.65086947 0.54175324 0.22458943 0.65252897 0.59375169 0.50473221 0.71864162 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30371943 0.18941353 0.55304870 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35645164 0.44107496 0.59618709 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19461460 0.40726042 0.51418757 0.26280261 0.07267947 0.35644028 0.15135876 0.07258545 0.63708768 0.00947616 0.14712043 0.33627234 0.89608730 0.23100669 0.65822709 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37714455 0.68962794 0.56235310 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37349411 0.94417761 0.59169978 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18259647 0.86524920 0.51952725 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92243013 0.54064252 0.67827679 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78279737 0.20057122 0.55601325 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91804577 0.42926998 0.58604987 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70200228 0.43697128 0.51459068 0.75427319 0.09993033 0.35997631 0.66522155 0.10457302 0.65215843 0.50372917 0.18838561 0.33807005 0.39543705 0.14954149 0.66283494 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82810331 0.71705902 0.58696425 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88495400 0.97868503 0.59371511 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68932536 0.90775508 0.51935188 0.77168890 0.62445543 0.35992596 0.66164083 0.58481346 0.66265436 0.51565450 0.68387604 0.33436541 0.40555734 0.61159163 0.67476851 0.54864971 0.35053596 0.69634301 0.54206133 0.27311007 0.58510526 0.83006042 0.78008834 0.69889249 0.12084688 0.36617083 0.67268094 0.16136897 0.64851440 0.62506588 0.71482616 0.46581932 0.76588879 0.48917961 0.59006555 0.76437624 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 0.61309986 0.22931828 0.56164036 0.08115970 0.01577036 0.61882493 0.76919546 0.85805780 0.69518428 0.14769939 0.26908516 0.67397074 0.11179505 0.61527076 0.65854490 0.79459527 0.52488722 0.76787600 0.52271802 0.58652867 0.80579931 0.37267176 0.66087394 0.71028109 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.96740074 0.87403403 14.27717445 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.34372180 3.40966756 12.59150532 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.11776320 5.81501173 14.42759515 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.32939336 8.19932542 12.62380248 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.90438668 1.19454196 14.45997595 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.13010050 3.44471690 12.56248123 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.89296575 6.39410936 15.29792456 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15284852 8.33037512 12.78036897 9.39463358 3.78298434 15.24836166 5.27901693 2.18847127 15.28723990 5.78570647 4.91827217 16.83610591 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95953932 1.84570605 12.95664797 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47337884 4.29797555 13.96728036 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89638694 3.96847586 12.04622185 2.56083273 0.70821201 8.35056882 1.47488819 0.70729585 14.92548630 0.09233874 1.43358855 7.87808077 8.73176140 2.25100311 15.42073363 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.67501718 6.71995533 13.17462847 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.63944613 9.20036877 13.86215310 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77927843 8.43126508 12.17131816 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 8.98845436 5.26819372 15.89045159 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62782807 1.95443015 13.02610050 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94573176 4.18294405 13.72978882 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.84053486 4.25798798 12.05566578 7.34987933 0.97375311 8.43340980 6.48213165 1.01899297 15.27855901 4.90849823 1.83568967 7.92019695 3.85326516 1.45718013 15.52868487 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.06930365 6.98725255 13.75121062 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.62327496 9.53662011 13.90936761 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71700689 8.84545598 12.16720965 7.51958358 6.08489354 8.43223021 6.44723997 5.69860949 15.52445430 5.02470246 6.66390697 7.83340583 3.95188050 5.95954455 15.80826073 5.34621834 3.41573457 16.31370121 5.28201906 2.66127192 13.70765880 8.08837435 7.60143041 16.37342961 1.17757067 3.56808574 15.75935380 1.57243088 6.31933184 14.64384342 6.96549485 4.53909252 17.94299749 4.76672266 5.74978754 17.90756195 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 5.97424123 2.23455070 13.15793063 0.79084609 0.15367143 14.49763244 7.49528670 8.36118978 16.28655485 1.43923012 2.62205191 15.78957083 1.08936674 5.99539517 15.42817918 7.74279058 5.11466904 17.98955321 5.09353166 5.71532305 18.87800838 3.63143288 6.43976715 16.64023809 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1362 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236280E+04 (-0.2385960E+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 = 46072.92497969 -Hartree energ DENC = -76183.74970850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90535598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01684914 eigenvalues EBANDS = -1925.84355306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.28014139 eV energy without entropy = 4236.29699053 energy(sigma->0) = 4236.28575777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4661270E+04 (-0.4563265E+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 = 46072.92497969 -Hartree energ DENC = -76183.74970850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90535598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01582025 eigenvalues EBANDS = -6587.14588708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.98952324 eV energy without entropy = -425.00534349 energy(sigma->0) = -424.99479666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5173081E+03 (-0.5150217E+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 = 46072.92497969 -Hartree energ DENC = -76183.74970850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90535598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03000652 eigenvalues EBANDS = -7104.46813894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.29758884 eV energy without entropy = -942.32759536 energy(sigma->0) = -942.30759101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1244854E+02 (-0.1240192E+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 = 46072.92497969 -Hartree energ DENC = -76183.74970850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90535598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03109732 eigenvalues EBANDS = -7116.91777194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.74613104 eV energy without entropy = -954.77722835 energy(sigma->0) = -954.75649681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3984124E+00 (-0.3978695E+00) number of electron 560.0000357 magnetization augmentation part 51.8791373 magnetization Broyden mixing: rms(total) = 0.81159E+01 rms(broyden)= 0.81103E+01 rms(prec ) = 0.84280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -76183.74970850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90535598 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03049998 eigenvalues EBANDS = -7117.31558705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.14454349 eV energy without entropy = -955.17504347 energy(sigma->0) = -955.15471015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080067E+03 (-0.4704784E+02) number of electron 560.0000305 magnetization augmentation part 42.2405387 magnetization Broyden mixing: rms(total) = 0.37555E+01 rms(broyden)= 0.37532E+01 rms(prec ) = 0.37886E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -77503.55024441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.67831035 PAW double counting = 45860.44097079 -45463.79312381 entropy T*S EENTRO = 0.01908041 eigenvalues EBANDS = -5749.57499839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13785437 eV energy without entropy = -847.15693477 energy(sigma->0) = -847.14421450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.4830227E+00 (-0.1453000E+01) number of electron 560.0000303 magnetization augmentation part 41.5567737 magnetization Broyden mixing: rms(total) = 0.14585E+01 rms(broyden)= 0.14583E+01 rms(prec ) = 0.14871E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.2773 1.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -77722.23182849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.76634368 PAW double counting = 65435.84109550 -65038.87312126 entropy T*S EENTRO = 0.01947191 eigenvalues EBANDS = -5541.81894365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65483163 eV energy without entropy = -846.67430354 energy(sigma->0) = -846.66132227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3685377E+00 (-0.9461587E-01) number of electron 560.0000304 magnetization augmentation part 41.7699979 magnetization Broyden mixing: rms(total) = 0.59902E+00 rms(broyden)= 0.59898E+00 rms(prec ) = 0.61875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 1.0854 1.0854 2.4987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -77829.74701537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.70436908 PAW double counting = 75393.67848732 -74996.75693993 entropy T*S EENTRO = 0.04775513 eigenvalues EBANDS = -5437.85510083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28629392 eV energy without entropy = -846.33404905 energy(sigma->0) = -846.30221230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.4763012E-01 (-0.5327819E-01) number of electron 560.0000301 magnetization augmentation part 41.7002069 magnetization Broyden mixing: rms(total) = 0.16665E+00 rms(broyden)= 0.16609E+00 rms(prec ) = 0.18685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 2.5109 1.0976 1.0976 0.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -77974.26929685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.57226124 PAW double counting = 83203.95069401 -82807.58760739 entropy T*S EENTRO = 0.07513961 eigenvalues EBANDS = -5298.62200510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23866380 eV energy without entropy = -846.31380340 energy(sigma->0) = -846.26371033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.4117265E-01 (-0.1286008E-01) number of electron 560.0000305 magnetization augmentation part 41.6775731 magnetization Broyden mixing: rms(total) = 0.14347E+00 rms(broyden)= 0.14287E+00 rms(prec ) = 0.16357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 2.5312 1.1054 1.1054 0.4943 0.4943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -77982.49892966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86674575 PAW double counting = 83075.76702991 -82679.39648661 entropy T*S EENTRO = 0.09821498 eigenvalues EBANDS = -5290.67621621 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19749115 eV energy without entropy = -846.29570613 energy(sigma->0) = -846.23022948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2423106E-01 (-0.7795098E-02) number of electron 560.0000301 magnetization augmentation part 41.6727321 magnetization Broyden mixing: rms(total) = 0.12282E+00 rms(broyden)= 0.12225E+00 rms(prec ) = 0.13870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 2.5454 1.1173 1.1173 0.7981 0.7981 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -77991.81400273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99553469 PAW double counting = 83041.32291154 -82644.92933536 entropy T*S EENTRO = 0.11434833 eigenvalues EBANDS = -5281.50486725 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17326009 eV energy without entropy = -846.28760842 energy(sigma->0) = -846.21137620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) :-0.1473062E-01 (-0.1636944E-01) number of electron 560.0000303 magnetization augmentation part 41.6712634 magnetization Broyden mixing: rms(total) = 0.17137E+00 rms(broyden)= 0.17026E+00 rms(prec ) = 0.19822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 2.5378 1.7146 1.0407 1.0407 0.5186 0.5186 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78001.12116902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13834674 PAW double counting = 82865.42592148 -82468.97034549 entropy T*S EENTRO = 0.09315055 eigenvalues EBANDS = -5272.39604568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18799072 eV energy without entropy = -846.28114127 energy(sigma->0) = -846.21904090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) : 0.2729138E-01 (-0.2217331E-02) number of electron 560.0000304 magnetization augmentation part 41.6649507 magnetization Broyden mixing: rms(total) = 0.97777E-01 rms(broyden)= 0.96334E-01 rms(prec ) = 0.11725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 2.5378 1.7096 1.0366 1.0366 0.5957 0.5957 0.2565 0.2114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78019.06628508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34974347 PAW double counting = 82567.43629739 -82170.93857708 entropy T*S EENTRO = 0.12101971 eigenvalues EBANDS = -5254.70504843 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16069934 eV energy without entropy = -846.28171905 energy(sigma->0) = -846.20103924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2490476E-02 (-0.2330979E-02) number of electron 560.0000303 magnetization augmentation part 41.6633408 magnetization Broyden mixing: rms(total) = 0.78877E-01 rms(broyden)= 0.78648E-01 rms(prec ) = 0.93156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 2.5404 1.9566 1.0303 1.0303 0.6643 0.6643 0.3239 0.3239 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78023.17288591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36330752 PAW double counting = 82536.01011210 -82139.50396459 entropy T*S EENTRO = 0.12512351 eigenvalues EBANDS = -5250.62205218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15820886 eV energy without entropy = -846.28333238 energy(sigma->0) = -846.19991670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.9738321E-02 (-0.9676733E-03) number of electron 560.0000302 magnetization augmentation part 41.6652267 magnetization Broyden mixing: rms(total) = 0.59952E-01 rms(broyden)= 0.59853E-01 rms(prec ) = 0.70704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 2.5509 2.3378 1.0716 1.0716 0.8460 0.8460 0.4767 0.4767 0.2802 0.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78036.10705723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43334846 PAW double counting = 82385.29337105 -81988.73853635 entropy T*S EENTRO = 0.13175604 eigenvalues EBANDS = -5237.80350319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14847054 eV energy without entropy = -846.28022658 energy(sigma->0) = -846.19238922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4926265E-02 (-0.1855266E-02) number of electron 560.0000302 magnetization augmentation part 41.6691674 magnetization Broyden mixing: rms(total) = 0.18567E-01 rms(broyden)= 0.17984E-01 rms(prec ) = 0.26236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 2.7474 2.5366 1.1444 1.1444 0.9571 0.6739 0.6739 0.4848 0.4848 0.2778 0.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78049.75072268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50065994 PAW double counting = 82279.46120881 -81882.86545104 entropy T*S EENTRO = 0.13337580 eigenvalues EBANDS = -5224.26476579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14354428 eV energy without entropy = -846.27692008 energy(sigma->0) = -846.18800288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2096505E-02 (-0.8078011E-03) number of electron 560.0000302 magnetization augmentation part 41.6688433 magnetization Broyden mixing: rms(total) = 0.40705E-01 rms(broyden)= 0.40509E-01 rms(prec ) = 0.47716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 2.8510 2.5604 1.1763 1.1763 0.9271 0.9271 0.8332 0.4847 0.4847 0.5217 0.2795 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78060.56773917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55651185 PAW double counting = 82240.00650361 -81843.39396728 entropy T*S EENTRO = 0.13521900 eigenvalues EBANDS = -5213.52431948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14564078 eV energy without entropy = -846.28085978 energy(sigma->0) = -846.19071378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5070259E-03 (-0.2455157E-03) number of electron 560.0000302 magnetization augmentation part 41.6671829 magnetization Broyden mixing: rms(total) = 0.22192E-01 rms(broyden)= 0.22147E-01 rms(prec ) = 0.26399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 2.8793 2.6133 1.5963 1.2219 1.0963 1.0963 0.7391 0.7391 0.4900 0.4900 0.4830 0.2800 0.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78067.92722520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58713074 PAW double counting = 82254.64203729 -81858.02916357 entropy T*S EENTRO = 0.13720853 eigenvalues EBANDS = -5206.19828629 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14614781 eV energy without entropy = -846.28335634 energy(sigma->0) = -846.19188399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.2600587E-02 (-0.1323978E-03) number of electron 560.0000302 magnetization augmentation part 41.6661515 magnetization Broyden mixing: rms(total) = 0.18175E-01 rms(broyden)= 0.18165E-01 rms(prec ) = 0.21749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1124 3.2019 2.5917 2.1798 1.0537 1.0537 1.0481 0.9083 0.9083 0.4878 0.4878 0.6050 0.4876 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78074.60391603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60782827 PAW double counting = 82284.66220654 -81888.05108427 entropy T*S EENTRO = 0.13797823 eigenvalues EBANDS = -5199.54391183 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14874839 eV energy without entropy = -846.28672662 energy(sigma->0) = -846.19474114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.2329052E-02 (-0.1313507E-03) number of electron 560.0000302 magnetization augmentation part 41.6659253 magnetization Broyden mixing: rms(total) = 0.65853E-02 rms(broyden)= 0.64411E-02 rms(prec ) = 0.86305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 3.3423 2.5899 2.2435 1.1291 0.9927 0.9927 1.0131 1.0131 0.6736 0.6736 0.4878 0.4878 0.4597 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78080.50584807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62262965 PAW double counting = 82299.30234744 -81902.69009415 entropy T*S EENTRO = 0.13991939 eigenvalues EBANDS = -5193.66218239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15107745 eV energy without entropy = -846.29099684 energy(sigma->0) = -846.19771724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1844040E-02 (-0.5142919E-04) number of electron 560.0000302 magnetization augmentation part 41.6660700 magnetization Broyden mixing: rms(total) = 0.62742E-02 rms(broyden)= 0.62606E-02 rms(prec ) = 0.80228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 3.7753 2.5592 2.3069 1.5507 1.1807 1.1807 1.0403 0.8177 0.8177 0.4879 0.4879 0.6209 0.6209 0.4621 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78082.87155575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62443264 PAW double counting = 82307.91788820 -81911.30612904 entropy T*S EENTRO = 0.13960054 eigenvalues EBANDS = -5191.29930876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15292149 eV energy without entropy = -846.29252203 energy(sigma->0) = -846.19945500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2319352E-02 (-0.4050215E-04) number of electron 560.0000302 magnetization augmentation part 41.6657383 magnetization Broyden mixing: rms(total) = 0.48454E-02 rms(broyden)= 0.47986E-02 rms(prec ) = 0.58205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2231 4.9091 2.6080 2.1963 1.8685 1.1321 1.1321 1.0634 0.9351 0.9351 0.7024 0.7024 0.4880 0.4880 0.6063 0.4654 0.2799 0.2799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78087.01197525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63269011 PAW double counting = 82315.81040272 -81919.19861841 entropy T*S EENTRO = 0.14038484 eigenvalues EBANDS = -5187.17027553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15524084 eV energy without entropy = -846.29562568 energy(sigma->0) = -846.20203578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1123869E-02 (-0.1736980E-04) number of electron 560.0000302 magnetization augmentation part 41.6654626 magnetization Broyden mixing: rms(total) = 0.31377E-02 rms(broyden)= 0.31256E-02 rms(prec ) = 0.37693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 5.5085 2.5967 2.2147 2.2147 1.0072 1.0072 1.2032 1.1107 1.0489 0.8034 0.8034 0.4880 0.4880 0.5803 0.5803 0.2799 0.2799 0.4612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78088.96036454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63660114 PAW double counting = 82318.17892227 -81921.56754940 entropy T*S EENTRO = 0.14020392 eigenvalues EBANDS = -5185.22632878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15636471 eV energy without entropy = -846.29656863 energy(sigma->0) = -846.20309935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.5622440E-03 (-0.8347217E-05) number of electron 560.0000302 magnetization augmentation part 41.6655575 magnetization Broyden mixing: rms(total) = 0.16711E-02 rms(broyden)= 0.16556E-02 rms(prec ) = 0.20675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 6.0671 2.6962 2.2574 2.2574 1.3922 0.9828 0.9828 1.0613 1.0613 0.8099 0.8099 0.8378 0.4880 0.4880 0.2799 0.2799 0.5995 0.5995 0.4620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78089.91198786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63733836 PAW double counting = 82317.20135420 -81920.58996018 entropy T*S EENTRO = 0.14051922 eigenvalues EBANDS = -5184.27634138 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15692695 eV energy without entropy = -846.29744618 energy(sigma->0) = -846.20376669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.3636234E-03 (-0.2800798E-05) number of electron 560.0000302 magnetization augmentation part 41.6655149 magnetization Broyden mixing: rms(total) = 0.10900E-02 rms(broyden)= 0.10850E-02 rms(prec ) = 0.13626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 6.8814 2.8316 2.5523 2.0301 2.0301 1.0893 1.0893 1.0789 1.0789 0.8370 0.8370 0.8281 0.8281 0.4880 0.4880 0.2799 0.2799 0.5865 0.5865 0.4609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78090.24534980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63608943 PAW double counting = 82319.74460024 -81923.13424562 entropy T*S EENTRO = 0.14029863 eigenvalues EBANDS = -5183.94083414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15729057 eV energy without entropy = -846.29758921 energy(sigma->0) = -846.20405678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.2403234E-03 (-0.2504697E-05) number of electron 560.0000302 magnetization augmentation part 41.6656145 magnetization Broyden mixing: rms(total) = 0.71114E-03 rms(broyden)= 0.70921E-03 rms(prec ) = 0.84227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 7.3268 3.1697 2.5404 2.3078 2.3078 1.0760 1.0760 1.1005 1.1005 0.9374 0.9003 0.9003 0.8091 0.8091 0.4880 0.4880 0.2799 0.2799 0.5789 0.5789 0.4609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78090.55334242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63582517 PAW double counting = 82320.83278491 -81924.22267467 entropy T*S EENTRO = 0.14028009 eigenvalues EBANDS = -5183.63255467 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15753090 eV energy without entropy = -846.29781099 energy(sigma->0) = -846.20429093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1166777E-03 (-0.6500569E-06) number of electron 560.0000302 magnetization augmentation part 41.6655504 magnetization Broyden mixing: rms(total) = 0.43536E-03 rms(broyden)= 0.43254E-03 rms(prec ) = 0.51076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 7.6841 3.3301 2.6619 2.4745 1.6704 1.6704 1.1271 1.1271 1.1256 1.1256 0.8223 0.8223 0.8749 0.8749 0.8771 0.4880 0.4880 0.2799 0.2799 0.5792 0.5792 0.4609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78090.59538988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63575153 PAW double counting = 82320.29357726 -81923.68366200 entropy T*S EENTRO = 0.14026576 eigenvalues EBANDS = -5183.59034093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15764758 eV energy without entropy = -846.29791334 energy(sigma->0) = -846.20440283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4050171E-04 (-0.5542751E-06) number of electron 560.0000302 magnetization augmentation part 41.6655355 magnetization Broyden mixing: rms(total) = 0.33431E-03 rms(broyden)= 0.33380E-03 rms(prec ) = 0.37535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 7.7771 3.6421 2.5801 2.2625 2.2625 1.4439 1.4439 1.0217 1.0217 1.0580 1.0580 0.8504 0.8504 0.8155 0.8155 0.4880 0.4880 0.7961 0.2799 0.2799 0.5819 0.5819 0.4609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78090.62116696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63591020 PAW double counting = 82319.64082320 -81923.03068127 entropy T*S EENTRO = 0.14020162 eigenvalues EBANDS = -5183.56492556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15768808 eV energy without entropy = -846.29788970 energy(sigma->0) = -846.20442195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1085620E-04 (-0.2066343E-06) number of electron 560.0000302 magnetization augmentation part 41.6655416 magnetization Broyden mixing: rms(total) = 0.28599E-03 rms(broyden)= 0.28502E-03 rms(prec ) = 0.31728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 7.8831 3.8147 2.6270 2.4755 2.2188 1.1155 1.1155 1.1607 1.1607 1.1118 1.1118 1.0371 0.8261 0.8261 0.9238 0.8860 0.8860 0.4880 0.4880 0.2799 0.2799 0.5796 0.5796 0.4609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78090.60703133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63578180 PAW double counting = 82319.81652156 -81923.20638549 entropy T*S EENTRO = 0.14016433 eigenvalues EBANDS = -5183.57890049 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15769893 eV energy without entropy = -846.29786326 energy(sigma->0) = -846.20442038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5554444E-05 (-0.9728924E-07) number of electron 560.0000302 magnetization augmentation part 41.6655416 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46072.92497969 -Hartree energ DENC = -78090.60273285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63578091 PAW double counting = 82319.63034328 -81923.02021432 entropy T*S EENTRO = 0.14015131 eigenvalues EBANDS = -5183.58318349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15770449 eV energy without entropy = -846.29785580 energy(sigma->0) = -846.20442159 -------------------------------------------------------------------------------------------------------- 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 -90.0765 2 -90.0882 3 -90.1247 4 -89.8902 5 -89.9518 6 -90.0777 7 -90.2582 8 -90.0100 9 -90.0374 10 -89.7353 11 -89.8900 12 -90.1950 13 -90.0750 14 -90.0298 15 -90.2027 16 -90.0474 17 -91.0110 18 -89.8937 19 -90.1614 20 -90.0448 21 -90.2287 22 -89.9907 23 -89.9684 24 -90.4518 25 -89.8949 26 -90.3321 27 -90.0551 28 -91.0732 29 -90.6623 30 -90.4233 31 -90.4079 32 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-.684E+01 -.483E+01 -.557E+00 -.135E-02 -.103E-02 -.644E-04 -.725E+01 -.129E+02 -.189E+03 0.882E+01 0.127E+02 0.194E+03 -.204E+01 0.131E+00 -.657E+01 0.195E-03 -.349E-03 -.868E-03 0.486E+02 -.670E+02 -.197E+03 -.502E+02 0.695E+02 0.202E+03 0.205E+01 -.332E+01 -.607E+01 0.371E-03 -.389E-03 0.343E-03 ----------------------------------------------------------------------------------------------- -.939E+02 -.783E+02 0.475E+02 0.490E-12 -.810E-12 -.449E-11 0.939E+02 0.783E+02 -.475E+02 0.502E-02 -.362E-02 0.631E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.037064 0.036145 0.016157 3.59852 1.21201 7.19910 -0.066927 -0.053795 0.026766 2.96740 0.87403 14.27717 -0.116445 -0.092253 0.118619 0.93550 3.87752 3.50982 -0.020347 -0.005476 0.094753 0.86725 3.72603 10.84013 0.025398 0.376867 -0.467420 3.38170 3.61775 5.35951 0.016611 0.012157 0.071343 3.34372 3.40967 12.59151 0.006252 0.315562 0.130659 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0.084089 0.065263 0.010839 0.09234 1.43359 7.87808 -0.020768 0.026479 -0.033389 8.73176 2.25100 15.42073 0.035115 0.084732 0.044089 0.45069 5.09392 2.57366 0.008453 -0.001166 -0.022401 0.64666 5.15975 10.10701 -0.248003 0.107272 -0.337793 2.96019 7.25541 6.28748 -0.023741 0.083741 -0.069806 3.67502 6.71996 13.17463 -0.197327 -0.065627 0.058275 1.57142 7.45479 2.50207 0.004534 -0.015256 -0.039067 1.35941 7.60751 9.65855 -0.037669 0.079878 0.018425 4.06550 9.69238 6.28906 0.018006 -0.063202 -0.042160 3.63945 9.20037 13.86215 0.028123 0.222226 0.068905 4.59993 7.91068 4.35144 0.059335 0.007030 -0.046625 4.24174 8.50351 11.33393 0.391457 0.221869 -0.439874 2.23129 9.13437 4.50555 -0.070198 0.021924 -0.056841 1.77928 8.43127 12.17132 0.085194 0.043067 0.114632 2.65578 5.64968 8.40041 0.026989 0.017577 -0.057440 0.23574 6.28246 7.66394 0.002875 0.041190 -0.058709 8.98845 5.26819 15.89045 0.072258 -0.250234 0.127621 5.39286 9.64919 2.45196 0.026688 -0.017732 -0.031732 5.56414 0.80571 10.34677 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1.11568 2.52083 -0.000878 -0.006096 0.006502 1.90207 2.92574 1.70741 0.006375 -0.011717 0.021878 0.89076 5.98822 2.57460 -0.001628 -0.011270 0.012137 2.00258 7.70348 1.66802 0.000679 -0.009173 0.037552 5.72800 0.84158 2.53904 0.001135 -0.015835 -0.011294 6.67070 2.59686 1.68494 0.001096 -0.005649 0.026122 5.73064 5.71084 2.54542 0.005454 -0.009227 0.009247 6.72419 7.44694 1.66909 0.007775 -0.012737 0.033475 5.97424 2.23455 13.15793 0.048941 -0.046341 0.021676 0.79085 0.15367 14.49763 0.042314 0.019712 -0.010615 7.49529 8.36119 16.28655 -0.089740 0.175405 0.036601 1.43923 2.62205 15.78957 -0.039035 0.078779 -0.016887 1.08937 5.99540 15.42818 0.006866 0.049338 -0.065397 7.74279 5.11467 17.98955 0.161338 0.050934 -0.039973 5.09353 5.71532 18.87801 -0.470274 -0.087441 -2.102206 3.63143 6.43977 16.64024 0.479771 -0.791476 -1.348435 ----------------------------------------------------------------------------------- total drift: 0.021383 0.007176 0.044523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1577044877 eV energy without entropy= -846.2978557959 energy(sigma->0) = -846.20442159 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.983 0.501 2.114 4 0.627 0.982 0.504 2.113 5 0.623 0.992 0.526 2.141 6 0.619 0.975 0.509 2.103 7 0.605 0.923 0.468 1.996 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.987 0.502 2.118 11 0.627 0.983 0.505 2.115 12 0.620 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.627 0.998 0.527 2.153 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.943 0.468 2.029 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.128 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.561 2.233 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.621 0.950 0.475 2.046 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.425 1.906 29 0.622 0.951 0.470 2.043 30 0.624 0.976 0.499 2.099 31 0.606 0.910 0.444 1.959 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.975 0.006 4.218 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 2.994 0.006 4.237 40 1.235 2.990 0.006 4.230 41 1.235 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 2.998 0.006 4.241 44 1.235 2.992 0.006 4.232 45 1.238 2.969 0.010 4.217 46 1.230 3.006 0.005 4.241 47 1.236 2.960 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.233 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.986 0.006 4.231 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.990 0.006 4.231 57 1.233 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.233 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 2.954 0.006 4.200 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 1.243 2.989 0.007 4.238 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 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.233 2.995 0.005 4.233 74 1.237 2.997 0.006 4.240 75 1.231 3.006 0.005 4.242 76 1.240 2.951 0.006 4.198 77 1.231 3.006 0.005 4.241 78 1.242 2.978 0.007 4.227 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.197 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 1.234 2.943 0.005 4.182 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.006 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.978 0.004 4.211 91 1.231 3.009 0.005 4.245 92 1.240 2.975 0.006 4.221 93 1.230 3.008 0.005 4.243 94 1.240 2.975 0.009 4.224 95 1.227 3.001 0.004 4.232 96 1.245 2.984 0.010 4.239 97 1.243 2.965 0.011 4.219 98 1.245 2.955 0.011 4.212 99 1.243 2.959 0.010 4.213 100 1.245 2.954 0.011 4.209 101 1.250 2.911 0.009 4.170 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.154 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.157 115 0.154 0.006 0.000 0.160 116 0.140 0.004 0.000 0.145 117 0.137 0.005 0.000 0.142 -------------------------------------------------- tot 108.09 239.22 16.08 363.39 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1066.128 User time (sec): 854.447 System time (sec): 211.681 Elapsed time (sec): 1066.795 Maximum memory used (kb): 948232. Average memory used (kb): N/A Minor page faults: 338542 Major page faults: 0 Voluntary context switches: 25177