vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 04:14:48 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.65 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.63 94 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.842 0.539- 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 0.809 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.67 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.354 0.536- 72 1.58 74 1.61 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 0.813 0.662 0.654- 92 1.63 97 1.65 82 1.67 62 1.68 25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.835 0.857 0.546- 90 1.63 82 1.65 88 1.70 86 1.72 29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.538 0.226 0.653- 95 1.60 78 1.63 96 1.66 76 1.67 31 0.597 0.504 0.719- 95 1.64 92 1.66 101 1.68 100 1.69 32 0.067 0.018 0.103- 102 1.00 11 1.61 33 0.077 0.031 0.439- 12 1.62 1 1.63 34 0.297 0.243 0.269- 2 1.63 6 1.63 35 0.303 0.186 0.551- 3 1.65 7 1.66 36 0.150 0.271 0.108- 103 0.97 4 1.67 37 0.152 0.279 0.415- 1 1.62 5 1.62 38 0.414 0.492 0.268- 9 1.62 6 1.63 39 0.351 0.439 0.595- 10 1.61 7 1.63 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.66 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 0.406 0.514- 5 1.59 7 1.64 44 0.263 0.073 0.356- 1 1.63 2 1.63 45 0.149 0.073 0.637- 111 0.98 3 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.659- 17 1.65 29 1.68 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.371 0.687 0.560- 14 1.61 10 1.63 52 0.161 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.781 0.412- 12 1.62 8 1.62 54 0.417 0.995 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.63 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.182 0.869 0.520- 12 1.63 14 1.63 60 0.273 0.580 0.359- 8 1.63 9 1.63 61 0.024 0.645 0.327- 23 1.62 8 1.62 62 0.924 0.543 0.679- 29 1.67 24 1.68 63 0.553 0.990 0.105- 106 1.00 25 1.61 64 0.571 0.083 0.442- 26 1.62 15 1.63 65 0.813 0.197 0.257- 16 1.62 20 1.62 66 0.780 0.203 0.557- 21 1.64 17 1.65 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.917 0.430 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.58 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.438 0.514- 21 1.61 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.663 0.109 0.654- 17 1.65 30 1.67 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 0.663- 30 1.63 3 1.64 79 0.550 0.491 0.106- 108 1.00 18 1.61 80 0.583 0.581 0.438- 19 1.62 22 1.62 81 0.822 0.698 0.252- 23 1.62 27 1.63 82 0.826 0.720 0.587- 28 1.65 24 1.67 83 0.650 0.738 0.108- 109 0.97 25 1.66 84 0.644 0.833 0.411- 26 1.62 22 1.62 85 0.885 0.947 0.282- 16 1.62 27 1.63 86 0.879 0.980 0.595- 17 1.67 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.70 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.63 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.664 0.591 0.665- 24 1.63 31 1.66 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.405 0.606 0.673- 117 0.96 10 1.64 95 0.551 0.350 0.698- 30 1.60 31 1.64 96 0.539 0.278 0.585- 110 0.98 30 1.66 97 0.839 0.787 0.700- 112 0.97 24 1.65 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.161 0.651 0.625- 114 0.98 10 1.63 100 0.725 0.467 0.765- 115 0.97 31 1.69 101 0.490 0.579 0.766- 116 0.97 31 1.68 102 0.099 0.114 0.108- 32 1.00 103 0.195 0.300 0.073- 36 0.97 104 0.091 0.615 0.110- 48 1.00 105 0.206 0.791 0.071- 52 0.97 106 0.588 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.588 0.586 0.109- 79 1.00 109 0.690 0.764 0.071- 83 0.97 110 0.611 0.232 0.563- 96 0.98 111 0.079 0.016 0.619- 45 0.98 112 0.775 0.863 0.698- 97 0.97 113 0.149 0.274 0.674- 98 0.98 114 0.112 0.616 0.658- 99 0.98 115 0.804 0.529 0.764- 100 0.97 116 0.531 0.582 0.803- 101 0.97 117 0.370 0.653 0.706- 94 0.96 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 0.301925480 0.088785770 0.608963240 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342493140 0.347789620 0.536579980 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.315964790 0.594133050 0.613355890 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.340582260 0.841742750 0.538746140 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.808694110 0.125364810 0.618140130 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833845330 0.354166920 0.536160560 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.813282960 0.661594010 0.654073330 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.835357670 0.856525530 0.545592770 0.963296280 0.390220220 0.650938920 0.537945290 0.226465800 0.652768990 0.596925910 0.504098910 0.719155550 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.303427230 0.185974790 0.551474810 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.350672800 0.438861530 0.594746820 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.193876080 0.405564690 0.513987580 0.262802610 0.072679470 0.356440280 0.149379980 0.072705690 0.636787220 0.009476160 0.147120430 0.336272340 0.896264140 0.232907030 0.658716210 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.371229430 0.687432890 0.560120840 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373724000 0.943708780 0.591996440 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.181791290 0.869045880 0.519863150 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.923865500 0.543191220 0.678711370 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.780072510 0.202877250 0.556891160 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.917187630 0.430495890 0.586096950 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701937100 0.437747140 0.514363890 0.754273190 0.099930330 0.359976310 0.663402230 0.109053630 0.653564960 0.503729170 0.188385610 0.338070050 0.389860150 0.153326560 0.662541140 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.826080690 0.720033360 0.587388940 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.879262210 0.979788220 0.595153870 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.688691940 0.907721100 0.519346030 0.771688900 0.624455430 0.359925960 0.664054980 0.591205590 0.665013110 0.515654500 0.683876040 0.334365410 0.404594290 0.606095760 0.672590290 0.550980260 0.350251070 0.697619510 0.539306460 0.278011040 0.585380970 0.839349950 0.786827110 0.700068130 0.120028900 0.370315750 0.672862580 0.160935000 0.650603590 0.625014320 0.725256340 0.466858410 0.764879050 0.489819380 0.578992630 0.765620370 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 0.610673940 0.232032280 0.562768130 0.078977480 0.015576860 0.619024990 0.774747570 0.862983650 0.698163590 0.148598650 0.273954340 0.674097500 0.112221880 0.615616700 0.658446160 0.803592060 0.528893380 0.764032900 0.531146640 0.581516110 0.803109290 0.369904880 0.652976890 0.705867860 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 0.30192548 0.08878577 0.60896324 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34249314 0.34778962 0.53657998 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.31596479 0.59413305 0.61335589 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34058226 0.84174275 0.53874614 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.80869411 0.12536481 0.61814013 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83384533 0.35416692 0.53616056 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81328296 0.66159401 0.65407333 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83535767 0.85652553 0.54559277 0.96329628 0.39022022 0.65093892 0.53794529 0.22646580 0.65276899 0.59692591 0.50409891 0.71915555 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30342723 0.18597479 0.55147481 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35067280 0.43886153 0.59474682 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19387608 0.40556469 0.51398758 0.26280261 0.07267947 0.35644028 0.14937998 0.07270569 0.63678722 0.00947616 0.14712043 0.33627234 0.89626414 0.23290703 0.65871621 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37122943 0.68743289 0.56012084 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37372400 0.94370878 0.59199644 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18179129 0.86904588 0.51986315 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92386550 0.54319122 0.67871137 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78007251 0.20287725 0.55689116 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91718763 0.43049589 0.58609695 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70193710 0.43774714 0.51436389 0.75427319 0.09993033 0.35997631 0.66340223 0.10905363 0.65356496 0.50372917 0.18838561 0.33807005 0.38986015 0.15332656 0.66254114 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82608069 0.72003336 0.58738894 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.87926221 0.97978822 0.59515387 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68869194 0.90772110 0.51934603 0.77168890 0.62445543 0.35992596 0.66405498 0.59120559 0.66501311 0.51565450 0.68387604 0.33436541 0.40459429 0.60609576 0.67259029 0.55098026 0.35025107 0.69761951 0.53930646 0.27801104 0.58538097 0.83934995 0.78682711 0.70006813 0.12002890 0.37031575 0.67286258 0.16093500 0.65060359 0.62501432 0.72525634 0.46685841 0.76487905 0.48981938 0.57899263 0.76562037 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 0.61067394 0.23203228 0.56276813 0.07897748 0.01557686 0.61902499 0.77474757 0.86298365 0.69816359 0.14859865 0.27395434 0.67409750 0.11222188 0.61561670 0.65844616 0.80359206 0.52889338 0.76403290 0.53114664 0.58151611 0.80310929 0.36990488 0.65297689 0.70586786 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.94205849 0.86515695 14.26659592 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33736275 3.38897335 12.57082407 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.07886202 5.78942256 14.36950552 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.31874253 8.20221071 12.62157217 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.88017419 1.22159483 14.48158916 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12525573 3.45111580 12.56099803 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.92488941 6.44678374 15.32342067 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.13999245 8.34625885 12.78197283 9.38666721 3.80243069 15.24998872 5.24191105 2.20675522 15.29286301 5.81663708 4.91210109 16.84814610 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.95669203 1.81219787 12.91977538 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.41706798 4.27640718 13.93353818 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.88919056 3.95195212 12.04153655 2.56083273 0.70821201 8.35056882 1.45560633 0.70846751 14.91844722 0.09233874 1.43358855 7.87808077 8.73348458 2.26952063 15.43219258 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.61737836 6.69856606 13.12233180 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64168625 9.19580034 13.86910316 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.77143250 8.46826115 12.17918752 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.00244107 5.29302907 15.90063279 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.60127616 1.97690084 13.04666789 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.93736977 4.19488971 13.73089179 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83989972 4.26554821 12.05035262 7.34987933 0.97375311 8.43340980 6.46440362 1.06265347 15.31151074 4.90849823 1.83568967 7.92019695 3.79892206 1.49406307 15.52180181 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.04959459 7.01623547 13.76116012 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.56781234 9.54736995 13.94307442 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71083464 8.84512487 12.16707260 7.51958358 6.08489354 8.43223021 6.47076422 5.76089645 15.57971434 5.02470246 6.66390697 7.83340583 3.94249623 5.90599104 15.75723009 5.36892797 3.41295851 16.34360664 5.25517472 2.70902854 13.71411804 8.17889450 7.66709514 16.40097213 1.16960001 3.60847517 15.76360921 1.56820214 6.33968957 14.64263548 7.06712986 4.54921774 17.91934162 4.77295678 5.64188946 17.93670903 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 5.95060229 2.26099679 13.18435166 0.76958184 0.15178591 14.50231938 7.54938824 8.40918884 16.35635317 1.44799280 2.66949875 15.79254052 1.09352591 5.99876612 15.42586593 7.83045818 5.15370634 17.89951829 5.17566283 5.66647906 18.81498745 3.60447152 6.36281577 16.53684635 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4237725E+04 (-0.2386335E+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 = 46031.19483810 -Hartree energ DENC = -76137.79317162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.05395765 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01798869 eigenvalues EBANDS = -1928.77262947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.72492237 eV energy without entropy = 4237.74291106 energy(sigma->0) = 4237.73091860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4666713E+04 (-0.4568832E+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 = 46031.19483810 -Hartree energ DENC = -76137.79317162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.05395765 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01442153 eigenvalues EBANDS = -6595.51822164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.98825958 eV energy without entropy = -429.00268111 energy(sigma->0) = -428.99306676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138091E+03 (-0.5115977E+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 = 46031.19483810 -Hartree energ DENC = -76137.79317162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.05395765 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06629861 eigenvalues EBANDS = -7109.37917887 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.79733974 eV energy without entropy = -942.86363834 energy(sigma->0) = -942.81943927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1223246E+02 (-0.1218727E+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 = 46031.19483810 -Hartree energ DENC = -76137.79317162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.05395765 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07286397 eigenvalues EBANDS = -7121.61820657 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02980208 eV energy without entropy = -955.10266604 energy(sigma->0) = -955.05409007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4006589E+00 (-0.4001184E+00) number of electron 560.0000053 magnetization augmentation part 51.8922456 magnetization Broyden mixing: rms(total) = 0.81191E+01 rms(broyden)= 0.81135E+01 rms(prec ) = 0.84313E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -76137.79317162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.05395765 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07102062 eigenvalues EBANDS = -7122.01702212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.43046096 eV energy without entropy = -955.50148159 energy(sigma->0) = -955.45413451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080534E+03 (-0.4706063E+02) number of electron 560.0000046 magnetization augmentation part 42.2535073 magnetization Broyden mixing: rms(total) = 0.37599E+01 rms(broyden)= 0.37576E+01 rms(prec ) = 0.37934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77458.89180413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.88497799 PAW double counting = 45868.41218007 -45471.77285423 entropy T*S EENTRO = 0.11555987 eigenvalues EBANDS = -5753.03713098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.37706232 eV energy without entropy = -847.49262219 energy(sigma->0) = -847.41558227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.4827264E+00 (-0.1480655E+01) number of electron 560.0000046 magnetization augmentation part 41.5678100 magnetization Broyden mixing: rms(total) = 0.14679E+01 rms(broyden)= 0.14677E+01 rms(prec ) = 0.14962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 1.2809 1.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77677.09333750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.01625638 PAW double counting = 65446.30074954 -65049.34693776 entropy T*S EENTRO = 0.01454678 eigenvalues EBANDS = -5545.69762247 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89433594 eV energy without entropy = -846.90888272 energy(sigma->0) = -846.89918487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3503898E+00 (-0.1075285E+00) number of electron 560.0000047 magnetization augmentation part 41.7720199 magnetization Broyden mixing: rms(total) = 0.59089E+00 rms(broyden)= 0.59087E+00 rms(prec ) = 0.60897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5577 1.0919 1.0919 2.4892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77782.09122860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.06131038 PAW double counting = 75650.91387170 -75253.98262139 entropy T*S EENTRO = 0.01367516 eigenvalues EBANDS = -5444.37096244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.54394611 eV energy without entropy = -846.55762127 energy(sigma->0) = -846.54850450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7534012E-01 (-0.4883599E-01) number of electron 560.0000046 magnetization augmentation part 41.7097931 magnetization Broyden mixing: rms(total) = 0.10237E+00 rms(broyden)= 0.10222E+00 rms(prec ) = 0.11811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 2.5128 1.2556 0.9683 1.0780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77913.59594031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83865974 PAW double counting = 83307.08622567 -82910.70946272 entropy T*S EENTRO = 0.03869357 eigenvalues EBANDS = -5318.03879103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46860599 eV energy without entropy = -846.50729956 energy(sigma->0) = -846.48150385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.1046424E-01 (-0.8465425E-02) number of electron 560.0000043 magnetization augmentation part 41.6689415 magnetization Broyden mixing: rms(total) = 0.16137E+00 rms(broyden)= 0.16053E+00 rms(prec ) = 0.18347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2248 2.5169 1.3346 1.0160 1.0160 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77941.26876304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36258479 PAW double counting = 82950.90527964 -82554.51777094 entropy T*S EENTRO = 0.09818652 eigenvalues EBANDS = -5290.94966782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.45814175 eV energy without entropy = -846.55632827 energy(sigma->0) = -846.49087059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.2923924E-01 (-0.2318438E-02) number of electron 560.0000045 magnetization augmentation part 41.6724692 magnetization Broyden mixing: rms(total) = 0.82102E-01 rms(broyden)= 0.81213E-01 rms(prec ) = 0.10090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0968 2.5276 1.4128 1.0041 1.0041 0.4083 0.2240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77943.52966142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42994368 PAW double counting = 82861.41261697 -82465.00220677 entropy T*S EENTRO = 0.10021302 eigenvalues EBANDS = -5288.75181709 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42890252 eV energy without entropy = -846.52911554 energy(sigma->0) = -846.46230686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3108466E-02 (-0.1534182E-02) number of electron 560.0000046 magnetization augmentation part 41.6744452 magnetization Broyden mixing: rms(total) = 0.80076E-01 rms(broyden)= 0.79708E-01 rms(prec ) = 0.90955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 2.5407 1.4667 0.9910 0.8408 0.8408 0.3247 0.1366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77948.49226465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47480531 PAW double counting = 82797.89466544 -82401.46306496 entropy T*S EENTRO = 0.10892484 eigenvalues EBANDS = -5283.86086913 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42579405 eV energy without entropy = -846.53471889 energy(sigma->0) = -846.46210233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.6918696E-02 (-0.1261041E-02) number of electron 560.0000045 magnetization augmentation part 41.6779503 magnetization Broyden mixing: rms(total) = 0.51378E-01 rms(broyden)= 0.51275E-01 rms(prec ) = 0.61675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0515 2.5735 1.6725 1.0582 1.0582 1.0271 0.5859 0.2827 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77959.42903422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55482439 PAW double counting = 82658.11173458 -82261.63578986 entropy T*S EENTRO = 0.11447961 eigenvalues EBANDS = -5273.04709895 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41887536 eV energy without entropy = -846.53335496 energy(sigma->0) = -846.45703522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.5605109E-02 (-0.1969096E-02) number of electron 560.0000046 magnetization augmentation part 41.6801390 magnetization Broyden mixing: rms(total) = 0.62705E-01 rms(broyden)= 0.62560E-01 rms(prec ) = 0.75150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1125 2.5952 2.3911 1.0821 1.0821 0.9352 0.9352 0.5615 0.2799 0.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77975.83028368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67895625 PAW double counting = 82476.28318735 -82079.75280507 entropy T*S EENTRO = 0.12651611 eigenvalues EBANDS = -5256.83085031 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41327025 eV energy without entropy = -846.53978636 energy(sigma->0) = -846.45544228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5220979E-02 (-0.1354442E-02) number of electron 560.0000045 magnetization augmentation part 41.6770074 magnetization Broyden mixing: rms(total) = 0.49232E-01 rms(broyden)= 0.49204E-01 rms(prec ) = 0.59196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 2.5765 2.3766 1.0222 1.0222 1.0605 1.0605 0.7483 0.4886 0.2782 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77994.12526377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79336853 PAW double counting = 82296.93781596 -81900.36233845 entropy T*S EENTRO = 0.13536089 eigenvalues EBANDS = -5238.69900151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40804927 eV energy without entropy = -846.54341016 energy(sigma->0) = -846.45316956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.8832282E-03 (-0.6951863E-03) number of electron 560.0000045 magnetization augmentation part 41.6774271 magnetization Broyden mixing: rms(total) = 0.33262E-01 rms(broyden)= 0.33214E-01 rms(prec ) = 0.40867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 2.5773 2.3410 1.2277 1.2277 1.0603 1.0603 0.6128 0.5916 0.4362 0.2786 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -77998.28238829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80625278 PAW double counting = 82303.78396193 -81907.20496038 entropy T*S EENTRO = 0.13412914 eigenvalues EBANDS = -5234.55617030 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40716604 eV energy without entropy = -846.54129518 energy(sigma->0) = -846.45187575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2421643E-03 (-0.2538935E-03) number of electron 560.0000045 magnetization augmentation part 41.6774652 magnetization Broyden mixing: rms(total) = 0.13921E-01 rms(broyden)= 0.13761E-01 rms(prec ) = 0.20239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 2.5252 2.3584 1.4082 1.4082 1.0819 1.0819 0.8531 0.8531 0.4593 0.4593 0.2782 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78003.54573368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82564193 PAW double counting = 82317.42609008 -81920.84296247 entropy T*S EENTRO = 0.13432534 eigenvalues EBANDS = -5229.31677850 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40740820 eV energy without entropy = -846.54173354 energy(sigma->0) = -846.45218332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2072937E-02 (-0.2659024E-03) number of electron 560.0000045 magnetization augmentation part 41.6766648 magnetization Broyden mixing: rms(total) = 0.18268E-01 rms(broyden)= 0.18103E-01 rms(prec ) = 0.23263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 2.9333 2.7239 2.0034 1.1461 1.0655 1.0655 0.9519 0.9519 0.7604 0.5024 0.4288 0.2784 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78012.97755798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86010586 PAW double counting = 82329.68502146 -81933.09517030 entropy T*S EENTRO = 0.13701224 eigenvalues EBANDS = -5219.93090152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40948114 eV energy without entropy = -846.54649338 energy(sigma->0) = -846.45515189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2977694E-02 (-0.2479186E-03) number of electron 560.0000045 magnetization augmentation part 41.6768472 magnetization Broyden mixing: rms(total) = 0.12024E-01 rms(broyden)= 0.11993E-01 rms(prec ) = 0.14461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 3.3809 2.6023 1.5386 1.5386 1.1506 1.1506 0.8403 0.8403 0.8041 0.8041 0.5306 0.4162 0.2784 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78022.69855049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89082949 PAW double counting = 82328.43378662 -81931.83659492 entropy T*S EENTRO = 0.14096137 eigenvalues EBANDS = -5210.25489999 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41245883 eV energy without entropy = -846.55342020 energy(sigma->0) = -846.45944596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1384202E-02 (-0.1044370E-03) number of electron 560.0000045 magnetization augmentation part 41.6763706 magnetization Broyden mixing: rms(total) = 0.69511E-02 rms(broyden)= 0.69268E-02 rms(prec ) = 0.87938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 3.5643 2.5946 1.6227 1.6227 1.2076 1.2076 0.7461 0.7461 0.8792 0.8792 0.7334 0.5071 0.4251 0.2784 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78025.68773438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90196475 PAW double counting = 82325.75661425 -81929.15880594 entropy T*S EENTRO = 0.14162472 eigenvalues EBANDS = -5207.27951553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41384304 eV energy without entropy = -846.55546776 energy(sigma->0) = -846.46105128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1670036E-02 (-0.2488776E-04) number of electron 560.0000045 magnetization augmentation part 41.6764946 magnetization Broyden mixing: rms(total) = 0.45275E-02 rms(broyden)= 0.45127E-02 rms(prec ) = 0.62363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2285 4.0938 2.5847 2.0245 2.0245 1.1916 1.1916 0.9758 0.9758 0.8371 0.8371 0.8551 0.6865 0.5287 0.4214 0.2784 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78028.43893604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90601654 PAW double counting = 82336.45549816 -81939.85758464 entropy T*S EENTRO = 0.14191045 eigenvalues EBANDS = -5204.53442662 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41551307 eV energy without entropy = -846.55742352 energy(sigma->0) = -846.46281655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.2065886E-02 (-0.2214703E-04) number of electron 560.0000045 magnetization augmentation part 41.6762677 magnetization Broyden mixing: rms(total) = 0.27866E-02 rms(broyden)= 0.27709E-02 rms(prec ) = 0.36065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 5.3299 2.4710 2.4710 1.5903 1.5903 1.0921 1.0921 1.0283 1.0283 0.8276 0.8276 0.7608 0.6718 0.5338 0.4214 0.2784 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78031.72348159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91071951 PAW double counting = 82350.03749069 -81953.44097457 entropy T*S EENTRO = 0.14209354 eigenvalues EBANDS = -5201.25543564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41757896 eV energy without entropy = -846.55967250 energy(sigma->0) = -846.46494347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1152944E-02 (-0.1723163E-04) number of electron 560.0000045 magnetization augmentation part 41.6763490 magnetization Broyden mixing: rms(total) = 0.26530E-02 rms(broyden)= 0.26497E-02 rms(prec ) = 0.30046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 6.0493 2.6414 2.5676 1.6798 1.6798 1.1051 1.1051 1.0404 1.0404 0.8790 0.8790 0.7870 0.7870 0.5814 0.5366 0.4214 0.2784 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78033.89959434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91375172 PAW double counting = 82356.41308118 -81959.81811858 entropy T*S EENTRO = 0.14259798 eigenvalues EBANDS = -5199.08245894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41873190 eV energy without entropy = -846.56132988 energy(sigma->0) = -846.46626456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4791685E-03 (-0.8632560E-05) number of electron 560.0000045 magnetization augmentation part 41.6761789 magnetization Broyden mixing: rms(total) = 0.16094E-02 rms(broyden)= 0.16064E-02 rms(prec ) = 0.18316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 6.1848 2.7624 2.5165 1.7048 1.7048 1.1122 1.1122 0.9055 0.9055 0.9743 0.9743 0.7222 0.7222 0.1502 0.6972 0.6667 0.2784 0.5363 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78034.63403155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91390133 PAW double counting = 82355.48818088 -81958.89475803 entropy T*S EENTRO = 0.14290394 eigenvalues EBANDS = -5198.34741673 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41921107 eV energy without entropy = -846.56211501 energy(sigma->0) = -846.46684572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1190820E-03 (-0.9700083E-06) number of electron 560.0000045 magnetization augmentation part 41.6760907 magnetization Broyden mixing: rms(total) = 0.11181E-02 rms(broyden)= 0.11177E-02 rms(prec ) = 0.13115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 6.4971 2.9239 2.5102 1.8309 1.8309 1.1388 1.1388 1.1105 1.1105 1.0415 1.0415 0.8532 0.8532 0.7701 0.7701 0.5881 0.5385 0.4214 0.2784 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78034.77155165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91404935 PAW double counting = 82355.18503131 -81958.59180558 entropy T*S EENTRO = 0.14287251 eigenvalues EBANDS = -5198.20993517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41933015 eV energy without entropy = -846.56220266 energy(sigma->0) = -846.46695432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) :-0.2183862E-03 (-0.1898766E-05) number of electron 560.0000045 magnetization augmentation part 41.6760423 magnetization Broyden mixing: rms(total) = 0.56428E-03 rms(broyden)= 0.56201E-03 rms(prec ) = 0.70162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 7.2537 3.1322 2.5221 2.0461 2.0461 1.1062 1.1062 1.1154 1.1154 1.0280 1.0280 0.8642 0.8642 0.8673 0.8673 0.1502 0.2784 0.7186 0.4214 0.5373 0.5937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78035.00349889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91399174 PAW double counting = 82354.39560097 -81957.80221648 entropy T*S EENTRO = 0.14275676 eigenvalues EBANDS = -5197.97819173 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41954854 eV energy without entropy = -846.56230530 energy(sigma->0) = -846.46713413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.9315745E-04 (-0.9175656E-06) number of electron 560.0000045 magnetization augmentation part 41.6760286 magnetization Broyden mixing: rms(total) = 0.58975E-03 rms(broyden)= 0.58938E-03 rms(prec ) = 0.66225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 7.6029 3.3835 2.4874 2.1112 2.1112 1.1177 1.1177 1.2040 1.2040 1.1075 1.1075 0.8569 0.8569 0.9501 0.9501 0.1502 0.2784 0.7312 0.7312 0.4214 0.5365 0.6129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78035.14005440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91443900 PAW double counting = 82353.73546162 -81957.14203267 entropy T*S EENTRO = 0.14271537 eigenvalues EBANDS = -5197.84217971 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41964170 eV energy without entropy = -846.56235706 energy(sigma->0) = -846.46721349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3625362E-04 (-0.3431123E-06) number of electron 560.0000045 magnetization augmentation part 41.6759762 magnetization Broyden mixing: rms(total) = 0.31564E-03 rms(broyden)= 0.31526E-03 rms(prec ) = 0.35779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 7.8507 3.5639 2.6122 2.6122 1.7707 1.7707 1.2221 1.2221 1.1148 1.1148 0.8587 0.8587 1.0707 1.0707 0.8053 0.8053 0.7934 0.7934 0.1502 0.2784 0.6054 0.5367 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78035.15212693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91472819 PAW double counting = 82352.99120025 -81956.39795425 entropy T*S EENTRO = 0.14269529 eigenvalues EBANDS = -5197.83022959 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41967795 eV energy without entropy = -846.56237324 energy(sigma->0) = -846.46724305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1954230E-04 (-0.3425180E-06) number of electron 560.0000045 magnetization augmentation part 41.6759982 magnetization Broyden mixing: rms(total) = 0.32445E-03 rms(broyden)= 0.32402E-03 rms(prec ) = 0.35609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 7.9158 3.8904 2.5873 2.4366 1.8852 1.8852 1.1660 1.1660 1.1380 1.1380 0.8599 0.8599 1.0574 1.0574 0.1502 0.2784 0.9691 0.8574 0.8574 0.7627 0.7627 0.4214 0.5366 0.6093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78035.16819465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91466841 PAW double counting = 82352.28470858 -81955.69127041 entropy T*S EENTRO = 0.14271506 eigenvalues EBANDS = -5197.81433358 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41969749 eV energy without entropy = -846.56241255 energy(sigma->0) = -846.46726918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5062109E-05 (-0.9350405E-07) number of electron 560.0000045 magnetization augmentation part 41.6759982 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46031.19483810 -Hartree energ DENC = -78035.15532704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91450271 PAW double counting = 82352.56744971 -81955.97390757 entropy T*S EENTRO = 0.14266589 eigenvalues EBANDS = -5197.82709534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41970255 eV energy without entropy = -846.56236845 energy(sigma->0) = -846.46725785 -------------------------------------------------------------------------------------------------------- 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 -90.0941 2 -90.1156 3 -90.1705 4 -89.9125 5 -89.9451 6 -90.1037 7 -90.2446 8 -90.0462 9 -90.0645 10 -89.7110 11 -89.9125 12 -90.2200 13 -90.1014 14 -90.0847 15 -90.2320 16 -90.0763 17 -91.0184 18 -89.9159 19 -90.1937 20 -90.0700 21 -90.2735 22 -90.0150 23 -89.9942 24 -90.5332 25 -89.9174 26 -90.3573 27 -90.0826 28 -91.1104 29 -90.6674 30 -90.4763 31 -90.3401 32 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-.658E+01 -.495E+01 0.153E-01 0.574E-03 0.277E-03 0.102E-03 -.165E+02 -.181E+02 -.195E+03 0.200E+02 0.183E+02 0.203E+03 -.337E+01 -.303E+00 -.778E+01 -.735E-04 -.557E-04 0.400E-03 0.489E+02 -.681E+02 -.204E+03 -.519E+02 0.723E+02 0.211E+03 0.277E+01 -.396E+01 -.711E+01 -.131E-04 -.109E-03 -.171E-03 ----------------------------------------------------------------------------------------------- -.981E+02 -.781E+02 0.554E+02 0.675E-12 -.327E-12 0.281E-11 0.981E+02 0.781E+02 -.553E+02 -.134E-02 -.126E-02 -.369E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.044044 0.025228 0.043663 3.59852 1.21201 7.19910 -0.068973 -0.054761 0.024993 2.94206 0.86516 14.26660 0.039490 0.074222 -0.033044 0.93550 3.87752 3.50982 -0.016941 -0.011021 0.085523 0.86725 3.72603 10.84013 -0.174145 0.304003 -0.699095 3.38170 3.61775 5.35951 0.015056 0.013909 0.069186 3.33736 3.38897 12.57082 -0.081918 -0.116165 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-0.064126 -0.271756 0.96103 1.11568 2.52083 -0.000449 -0.002771 0.004667 1.90207 2.92574 1.70741 0.007037 -0.012043 0.017449 0.89076 5.98822 2.57460 -0.000226 -0.007353 0.009828 2.00258 7.70348 1.66802 0.001116 -0.010323 0.033177 5.72800 0.84158 2.53904 0.001748 -0.012425 -0.013008 6.67070 2.59686 1.68494 0.001540 -0.005936 0.022134 5.73064 5.71084 2.54542 0.006082 -0.005846 0.007123 6.72419 7.44694 1.66909 0.007972 -0.013724 0.029297 5.95060 2.26100 13.18435 0.063756 0.004323 -0.051768 0.76958 0.15179 14.50232 -0.024445 -0.018506 -0.030305 7.54939 8.40919 16.35635 0.099237 -0.054004 0.027019 1.44799 2.66950 15.79254 0.019519 0.028567 0.003640 1.09353 5.99877 15.42587 0.003070 0.065365 -0.083777 7.83046 5.15371 17.89952 0.010146 -0.111487 -0.031687 5.17566 5.66648 18.81499 0.142370 -0.068970 0.294933 3.60447 6.36282 16.53685 -0.157479 0.206313 0.242860 ----------------------------------------------------------------------------------- total drift: -0.005937 -0.010462 0.058514 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4197025543 eV energy without entropy= -846.5623684474 energy(sigma->0) = -846.46725785 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.629 0.979 0.496 2.105 4 0.627 0.982 0.504 2.113 5 0.624 0.998 0.532 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.932 0.477 2.016 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.994 0.508 2.133 11 0.627 0.983 0.505 2.115 12 0.621 0.985 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.627 0.996 0.525 2.148 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.944 0.469 2.031 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.520 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.936 0.461 2.015 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.884 0.425 1.906 29 0.622 0.952 0.471 2.045 30 0.623 0.971 0.493 2.087 31 0.609 0.914 0.445 1.968 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.237 2.969 0.006 4.212 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 3.008 0.006 4.251 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.220 42 1.234 2.991 0.005 4.230 43 1.239 3.004 0.006 4.249 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.238 2.992 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.983 0.007 4.231 56 1.235 2.990 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.952 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.954 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.943 0.005 4.181 87 1.229 3.008 0.004 4.242 88 1.238 2.951 0.005 4.194 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.217 91 1.231 3.009 0.005 4.245 92 1.239 2.974 0.006 4.219 93 1.230 3.008 0.005 4.243 94 1.240 2.990 0.010 4.239 95 1.227 3.001 0.004 4.233 96 1.246 2.979 0.011 4.236 97 1.244 2.950 0.011 4.205 98 1.246 2.957 0.011 4.214 99 1.243 2.964 0.011 4.218 100 1.247 2.939 0.010 4.195 101 1.248 2.946 0.011 4.206 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.153 0.006 0.000 0.159 116 0.156 0.006 0.000 0.162 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.13 239.27 16.08 363.47 total amount of memory used by VASP MPI-rank0 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1082.922 User time (sec): 872.910 System time (sec): 210.013 Elapsed time (sec): 1083.395 Maximum memory used (kb): 950684. Average memory used (kb): N/A Minor page faults: 330415 Major page faults: 0 Voluntary context switches: 25815