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 00:39:16 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 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.349 0.537- 43 1.64 35 1.66 39 1.66 41 1.68 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 0.322 0.598 0.617- 94 1.61 39 1.63 99 1.63 51 1.64 11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63 15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.656 0.652- 97 1.65 92 1.66 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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.544 0.217 0.652- 95 1.63 78 1.63 96 1.66 76 1.69 31 0.587 0.509 0.719- 100 1.68 95 1.72 101 1.74 92 1.74 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 0.188 0.553- 3 1.64 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 0.356 0.443 0.596- 10 1.63 7 1.66 40 0.461 0.311 0.184- 6 1.63 18 1.63 41 0.444 0.377 0.481- 19 1.62 7 1.68 42 0.218 0.438 0.195- 6 1.63 4 1.63 43 0.194 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 1.63 46 0.009 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.046 0.523 0.110- 104 1.00 4 1.61 49 0.066 0.530 0.431- 5 1.63 8 1.63 50 0.304 0.745 0.268- 9 1.63 13 1.63 51 0.376 0.687 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 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.472 0.812 0.186- 13 1.63 25 1.63 57 0.435 0.873 0.484- 14 1.61 26 1.62 58 0.229 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 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 0.929 0.542 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 0.200 0.556- 21 1.64 17 1.64 67 0.646 0.239 0.108- 107 0.97 18 1.67 68 0.654 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.918 0.429 0.586- 21 1.61 29 1.63 71 0.971 0.332 0.186- 20 1.62 4 1.62 72 0.942 0.329 0.487- 21 1.57 5 1.63 73 0.712 0.408 0.195- 20 1.62 18 1.63 74 0.702 0.437 0.514- 21 1.60 19 1.63 75 0.754 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.69 77 0.504 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.148 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 0.830 0.719 0.586- 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 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.932 0.831 0.486- 12 1.63 28 1.68 89 0.722 0.912 0.192- 27 1.62 25 1.63 90 0.689 0.908 0.519- 28 1.64 26 1.66 91 0.772 0.624 0.360- 22 1.61 23 1.62 92 0.665 0.576 0.658- 24 1.66 31 1.74 93 0.516 0.684 0.334- 22 1.62 9 1.62 94 0.398 0.619 0.678- 117 1.03 10 1.61 95 0.561 0.343 0.697- 30 1.63 31 1.72 96 0.543 0.273 0.585- 110 0.98 30 1.66 97 0.831 0.781 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.163 0.648 0.624- 114 0.98 10 1.63 100 0.715 0.463 0.763- 115 0.98 31 1.68 101 0.487 0.599 0.768- 116 1.07 31 1.74 102 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 0.615 0.230 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.769 0.859 0.695- 97 0.97 113 0.147 0.268 0.674- 98 0.98 114 0.114 0.615 0.658- 99 0.98 115 0.798 0.518 0.769- 100 0.98 116 0.524 0.584 0.810- 101 1.07 117 0.370 0.673 0.713- 94 1.03 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 0.303365420 0.088736910 0.609093360 0.096004230 0.397925680 0.149815050 0.089000070 0.382379780 0.462705950 0.347043490 0.371267680 0.228768240 0.342251520 0.349412770 0.537358890 0.124430330 0.631606670 0.382112690 0.375187010 0.624676660 0.306800810 0.321591730 0.598087220 0.617170960 0.109090890 0.896440360 0.146722060 0.083862180 0.876411890 0.463702690 0.355194920 0.872171410 0.228633580 0.341743980 0.839999330 0.539012140 0.620370310 0.173617620 0.386868490 0.865041150 0.099330540 0.308339930 0.813437690 0.121935490 0.616729330 0.592240810 0.369427990 0.148677110 0.595593870 0.425107410 0.461124310 0.842476520 0.347975970 0.229625940 0.833820010 0.353366040 0.536167660 0.627749010 0.679243450 0.385284490 0.871438600 0.605047320 0.305213990 0.815384320 0.656072320 0.652113530 0.599547400 0.869953600 0.147739500 0.585614060 0.925299620 0.463364780 0.852574110 0.850727590 0.226574330 0.837133320 0.856197200 0.545009250 0.964409540 0.387875180 0.650714880 0.543779260 0.217084690 0.651731930 0.586900380 0.509294380 0.718802000 0.067046850 0.017639020 0.103492190 0.076961420 0.031157740 0.438628490 0.296933040 0.243178980 0.268554530 0.304397810 0.187783660 0.552560940 0.149876740 0.271098260 0.107741380 0.151646480 0.278991870 0.415129530 0.413633060 0.491998390 0.268031950 0.356311000 0.442657080 0.596453600 0.460644810 0.311345100 0.184231860 0.443904030 0.377355710 0.480801150 0.218178070 0.437929030 0.194546860 0.194353590 0.406566290 0.514087700 0.262802610 0.072679470 0.356440280 0.151136010 0.073092590 0.637188900 0.009476160 0.147120430 0.336272340 0.896279870 0.230889400 0.657970720 0.046251230 0.522757600 0.109855400 0.066362640 0.529513550 0.431412990 0.303785920 0.744578170 0.268378070 0.376161720 0.687279870 0.562341450 0.161264910 0.765039570 0.106799920 0.139507900 0.780711860 0.412271060 0.417217450 0.994669700 0.268445630 0.373799420 0.943662410 0.591767420 0.472062530 0.811824980 0.185739460 0.435303740 0.872663410 0.483783860 0.228983730 0.937404740 0.192317520 0.182923680 0.866099250 0.519636690 0.272546440 0.579792210 0.358567760 0.024192790 0.644730000 0.327131680 0.928853490 0.541656980 0.678198050 0.553436000 0.990237700 0.104660880 0.571013320 0.082684920 0.441647420 0.812901370 0.197340870 0.256636420 0.782766390 0.200125520 0.555901550 0.645962970 0.239250630 0.108424000 0.654280170 0.327117700 0.410358680 0.874548190 0.447314850 0.283705700 0.918031550 0.429166790 0.586000860 0.970587300 0.331748480 0.186042480 0.941926720 0.328921910 0.487272850 0.711736260 0.407738150 0.194696580 0.701865720 0.436531950 0.514463090 0.754273190 0.099930330 0.359976310 0.667950170 0.096660380 0.651182410 0.503729170 0.188385610 0.338070050 0.393518640 0.148047950 0.662719030 0.549668410 0.491430750 0.105868170 0.583337230 0.581455360 0.438217320 0.821626080 0.698119510 0.251577470 0.829939090 0.718610600 0.585890220 0.650078860 0.738298310 0.107660150 0.643911890 0.833153290 0.411079860 0.885036570 0.947042590 0.281722130 0.885924390 0.978427370 0.593477980 0.980575050 0.837050610 0.183015100 0.932122710 0.831030040 0.486156630 0.722243160 0.911967440 0.191782260 0.689308560 0.907759840 0.519200200 0.771688900 0.624455430 0.359925960 0.665392180 0.575699190 0.657857610 0.515654500 0.683876040 0.334365410 0.398267980 0.618605560 0.677654010 0.561281130 0.342939240 0.696946100 0.542761410 0.272619890 0.584851340 0.830517080 0.780816010 0.699078320 0.121251950 0.365643320 0.672652230 0.162883060 0.647702360 0.624230180 0.714610610 0.463108290 0.763108860 0.487275910 0.598727320 0.767681520 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 0.614547920 0.229880170 0.561252840 0.081565000 0.016126470 0.618809420 0.768663980 0.858686520 0.695129430 0.147491850 0.268441880 0.673932360 0.113751270 0.615003240 0.657875470 0.797938160 0.517611440 0.768650780 0.523591000 0.584223930 0.810407090 0.370070250 0.672939830 0.713411230 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 0.30336542 0.08873691 0.60909336 0.09600423 0.39792568 0.14981505 0.08900007 0.38237978 0.46270595 0.34704349 0.37126768 0.22876824 0.34225152 0.34941277 0.53735889 0.12443033 0.63160667 0.38211269 0.37518701 0.62467666 0.30680081 0.32159173 0.59808722 0.61717096 0.10909089 0.89644036 0.14672206 0.08386218 0.87641189 0.46370269 0.35519492 0.87217141 0.22863358 0.34174398 0.83999933 0.53901214 0.62037031 0.17361762 0.38686849 0.86504115 0.09933054 0.30833993 0.81343769 0.12193549 0.61672933 0.59224081 0.36942799 0.14867711 0.59559387 0.42510741 0.46112431 0.84247652 0.34797597 0.22962594 0.83382001 0.35336604 0.53616766 0.62774901 0.67924345 0.38528449 0.87143860 0.60504732 0.30521399 0.81538432 0.65607232 0.65211353 0.59954740 0.86995360 0.14773950 0.58561406 0.92529962 0.46336478 0.85257411 0.85072759 0.22657433 0.83713332 0.85619720 0.54500925 0.96440954 0.38787518 0.65071488 0.54377926 0.21708469 0.65173193 0.58690038 0.50929438 0.71880200 0.06704685 0.01763902 0.10349219 0.07696142 0.03115774 0.43862849 0.29693304 0.24317898 0.26855453 0.30439781 0.18778366 0.55256094 0.14987674 0.27109826 0.10774138 0.15164648 0.27899187 0.41512953 0.41363306 0.49199839 0.26803195 0.35631100 0.44265708 0.59645360 0.46064481 0.31134510 0.18423186 0.44390403 0.37735571 0.48080115 0.21817807 0.43792903 0.19454686 0.19435359 0.40656629 0.51408770 0.26280261 0.07267947 0.35644028 0.15113601 0.07309259 0.63718890 0.00947616 0.14712043 0.33627234 0.89627987 0.23088940 0.65797072 0.04625123 0.52275760 0.10985540 0.06636264 0.52951355 0.43141299 0.30378592 0.74457817 0.26837807 0.37616172 0.68727987 0.56234145 0.16126491 0.76503957 0.10679992 0.13950790 0.78071186 0.41227106 0.41721745 0.99466970 0.26844563 0.37379942 0.94366241 0.59176742 0.47206253 0.81182498 0.18573946 0.43530374 0.87266341 0.48378386 0.22898373 0.93740474 0.19231752 0.18292368 0.86609925 0.51963669 0.27254644 0.57979221 0.35856776 0.02419279 0.64473000 0.32713168 0.92885349 0.54165698 0.67819805 0.55343600 0.99023770 0.10466088 0.57101332 0.08268492 0.44164742 0.81290137 0.19734087 0.25663642 0.78276639 0.20012552 0.55590155 0.64596297 0.23925063 0.10842400 0.65428017 0.32711770 0.41035868 0.87454819 0.44731485 0.28370570 0.91803155 0.42916679 0.58600086 0.97058730 0.33174848 0.18604248 0.94192672 0.32892191 0.48727285 0.71173626 0.40773815 0.19469658 0.70186572 0.43653195 0.51446309 0.75427319 0.09993033 0.35997631 0.66795017 0.09666038 0.65118241 0.50372917 0.18838561 0.33807005 0.39351864 0.14804795 0.66271903 0.54966841 0.49143075 0.10586817 0.58333723 0.58145536 0.43821732 0.82162608 0.69811951 0.25157747 0.82993909 0.71861060 0.58589022 0.65007886 0.73829831 0.10766015 0.64391189 0.83315329 0.41107986 0.88503657 0.94704259 0.28172213 0.88592439 0.97842737 0.59347798 0.98057505 0.83705061 0.18301510 0.93212271 0.83103004 0.48615663 0.72224316 0.91196744 0.19178226 0.68930856 0.90775984 0.51920020 0.77168890 0.62445543 0.35992596 0.66539218 0.57569919 0.65785761 0.51565450 0.68387604 0.33436541 0.39826798 0.61860556 0.67765401 0.56128113 0.34293924 0.69694610 0.54276141 0.27261989 0.58485134 0.83051708 0.78081601 0.69907832 0.12125195 0.36564332 0.67265223 0.16288306 0.64770236 0.62423018 0.71461061 0.46310829 0.76310886 0.48727591 0.59872732 0.76768152 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 0.61454792 0.22988017 0.56125284 0.08156500 0.01612647 0.61880942 0.76866398 0.85868652 0.69512943 0.14749185 0.26844188 0.67393236 0.11375127 0.61500324 0.65787547 0.79793816 0.51761144 0.76865078 0.52359100 0.58422393 0.81040709 0.37007025 0.67293983 0.71341123 position of ions in cartesian coordinates (Angst): 1.20464175 1.27146041 9.04670546 3.59852057 1.21200593 7.19909882 2.95608973 0.86468085 14.26964433 0.93549594 3.87751516 3.50981905 0.86724516 3.72603094 10.84012693 3.38170282 3.61775108 5.35950912 3.33500833 3.40478984 12.58907212 1.21248895 6.15457751 8.95201383 3.65594229 6.08704927 7.18763120 3.13369273 5.82795326 14.45888376 1.06301654 8.73520173 3.43735747 0.81717992 8.54003791 10.86347824 3.46113296 8.49871731 5.35635435 3.33006270 8.18522227 12.62780393 6.04508682 1.69178565 9.06343119 8.42923778 0.96790857 7.22368921 7.92639715 1.18817843 14.44853739 5.77098397 3.59982455 3.48315976 5.80365726 4.14238264 10.80307277 8.20936080 3.39078920 5.37960304 8.12500900 3.44331177 12.56116436 6.11698723 6.61876553 9.02632174 8.49157658 5.89577470 7.15045569 7.94536574 6.39297863 15.27750710 5.84218172 8.47710626 3.46119373 5.70641080 9.01641559 10.85556179 8.30775495 8.28976187 5.30811090 8.15729495 8.34305950 12.76830231 9.39751517 3.77957987 15.24473998 5.29875912 2.11534269 15.26856710 5.71894511 4.96272741 16.83986324 0.65332596 0.17188026 2.42458191 0.74993670 0.30361099 10.27604790 2.89341056 2.36961380 6.29160959 2.96614967 1.82982407 12.94522088 1.46044692 2.64166820 2.52413057 1.47769183 2.71858606 9.72552179 4.03057290 4.79418975 6.27936675 3.47200840 4.31339224 13.97352408 4.48867043 3.03384628 4.31612506 4.32554292 3.67707479 11.26405549 2.12599693 4.26732061 4.55778158 1.89384357 3.96171203 12.04388213 2.56083273 0.70821201 8.35056882 1.47271764 0.71223759 14.92785765 0.09233874 1.43358855 7.87808077 8.73363786 2.24986020 15.41472748 0.45068679 5.09391734 2.57365716 0.64665880 5.15974948 10.10700548 2.96018722 7.25540795 6.28747554 3.66544017 6.69707498 13.17435554 1.57141689 7.45479038 2.50207435 1.35940962 7.60750619 9.65855447 4.06550034 9.69237985 6.28905832 3.64242116 9.19534850 13.86373775 4.59992835 7.91068239 4.35144463 4.24173894 8.50351152 11.33393346 2.23129074 9.13437176 4.50555332 1.78246687 8.43954824 12.17388209 2.65577973 5.64968083 8.40041074 0.23574229 6.28245543 7.66393632 9.05104564 5.27807894 15.88860689 5.39285748 9.64919302 2.45196161 5.56413651 0.80570832 10.34677443 7.92117108 1.92295259 6.01239592 7.62752619 1.95008711 13.02348362 6.29446989 2.33133470 2.54012278 6.37551535 3.18753955 9.61375184 8.52187742 4.35877904 6.64656635 8.94559319 4.18193854 13.72864063 9.45771324 3.23266335 4.35854369 9.17843538 3.20512035 11.41567240 6.93538587 3.97313101 4.56128917 6.83920417 4.25370701 12.05267664 7.34987933 0.97375311 8.43340980 6.50872020 0.94188967 15.25569312 4.90849823 1.83568967 7.92019695 3.83457155 1.44262660 15.52596936 5.35614488 4.78865849 2.48024561 5.68422464 5.66588709 10.26641514 8.00618744 6.80269990 5.89387646 8.08719207 7.00237164 13.72604859 6.33457644 7.19421499 2.52222754 6.27448351 8.11851227 9.63064741 8.62407955 9.22828605 6.60009591 8.63273075 9.53410939 13.90381220 9.55503707 8.15648900 4.28761920 9.08290197 8.09782264 11.38952196 7.03776847 8.88650256 4.49301342 6.71684319 8.84550236 12.16365614 7.51958358 6.08489354 8.43223021 6.48379433 5.60979713 15.41207757 5.02470246 6.66390697 7.83340583 3.88085064 6.02789053 15.87586130 5.46930294 3.34170970 16.32783021 5.28884086 2.65649545 13.70171004 8.09282419 7.60852106 16.37778318 1.18151780 3.56294552 15.75868120 1.58718466 6.31141906 14.62426490 6.96339446 4.51267537 17.87787018 4.74817240 5.83419060 17.98499699 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 5.98835159 2.24002594 13.14885193 0.79479546 0.15714148 14.49726907 7.49010779 8.36731623 16.28526984 1.43720778 2.61578358 15.78867167 1.10842878 5.99278837 15.41249599 7.77536477 5.04377151 18.00770451 5.10203825 5.69286493 18.98595797 3.60608294 6.55734104 16.71357000 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1355 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4228113E+04 (-0.2384890E+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 = 46042.11828013 -Hartree energ DENC = -76168.55495801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15349241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00610096 eigenvalues EBANDS = -1917.66943020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.11340169 eV energy without entropy = 4228.10730073 energy(sigma->0) = 4228.11136804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3339 total energy-change (2. order) :-0.4650972E+04 (-0.4552845E+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 = 46042.11828013 -Hartree energ DENC = -76168.55495801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15349241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01843185 eigenvalues EBANDS = -6568.65398270 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.85881992 eV energy without entropy = -422.87725177 energy(sigma->0) = -422.86496387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5183880E+03 (-0.5160447E+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 = 46042.11828013 -Hartree energ DENC = -76168.55495801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15349241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01637104 eigenvalues EBANDS = -7087.03989091 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.24678894 eV energy without entropy = -941.26315998 energy(sigma->0) = -941.25224595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1254370E+02 (-0.1249547E+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 = 46042.11828013 -Hartree energ DENC = -76168.55495801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15349241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01653098 eigenvalues EBANDS = -7099.58375260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.79049069 eV energy without entropy = -953.80702167 energy(sigma->0) = -953.79600101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4088620E+00 (-0.4082978E+00) number of electron 560.0000461 magnetization augmentation part 51.8304893 magnetization Broyden mixing: rms(total) = 0.80853E+01 rms(broyden)= 0.80797E+01 rms(prec ) = 0.83981E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -76168.55495801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.15349241 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01643956 eigenvalues EBANDS = -7099.99252323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.19935274 eV energy without entropy = -954.21579230 energy(sigma->0) = -954.20483259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1077017E+03 (-0.4700323E+02) number of electron 560.0000391 magnetization augmentation part 42.1723136 magnetization Broyden mixing: rms(total) = 0.37412E+01 rms(broyden)= 0.37389E+01 rms(prec ) = 0.37744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 1.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -77486.06976348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.76377223 PAW double counting = 45701.86051578 -45305.09412496 entropy T*S EENTRO = 0.01166463 eigenvalues EBANDS = -5734.80513185 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49761653 eV energy without entropy = -846.50928115 energy(sigma->0) = -846.50150474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4737775E+00 (-0.1445083E+01) number of electron 560.0000388 magnetization augmentation part 41.5098429 magnetization Broyden mixing: rms(total) = 0.14568E+01 rms(broyden)= 0.14566E+01 rms(prec ) = 0.14857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 1.2733 1.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -77701.48333942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.57841794 PAW double counting = 65004.28942049 -64607.11652052 entropy T*S EENTRO = 0.01161032 eigenvalues EBANDS = -5530.13887898 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.02383905 eV energy without entropy = -846.03544937 energy(sigma->0) = -846.02770915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3669203E+00 (-0.9594954E-01) number of electron 560.0000390 magnetization augmentation part 41.7165906 magnetization Broyden mixing: rms(total) = 0.59900E+00 rms(broyden)= 0.59899E+00 rms(prec ) = 0.61741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 1.0840 1.0840 2.5095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -77809.45362763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.50561489 PAW double counting = 74820.60201506 -74423.46704259 entropy T*S EENTRO = 0.01190120 eigenvalues EBANDS = -5425.69123076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.65691872 eV energy without entropy = -845.66881991 energy(sigma->0) = -845.66088578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.8122618E-01 (-0.4288756E-01) number of electron 560.0000389 magnetization augmentation part 41.6442640 magnetization Broyden mixing: rms(total) = 0.87855E-01 rms(broyden)= 0.87810E-01 rms(prec ) = 0.10163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 2.5156 1.0324 1.0324 1.3748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -77948.48979724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.41069624 PAW double counting = 82661.42615044 -82264.83017519 entropy T*S EENTRO = 0.01216895 eigenvalues EBANDS = -5291.94018686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57569254 eV energy without entropy = -845.58786149 energy(sigma->0) = -845.57974886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7338133E-02 (-0.7122391E-02) number of electron 560.0000389 magnetization augmentation part 41.6031715 magnetization Broyden mixing: rms(total) = 0.57687E-01 rms(broyden)= 0.57656E-01 rms(prec ) = 0.69626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 2.5594 1.6760 1.0218 1.0218 0.7147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -77976.60616855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.93406229 PAW double counting = 82184.46031089 -81787.82866537 entropy T*S EENTRO = 0.01228903 eigenvalues EBANDS = -5264.37563382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56835441 eV energy without entropy = -845.58064344 energy(sigma->0) = -845.57245075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.8255050E-02 (-0.8007318E-03) number of electron 560.0000389 magnetization augmentation part 41.6156658 magnetization Broyden mixing: rms(total) = 0.31201E-01 rms(broyden)= 0.31197E-01 rms(prec ) = 0.44252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.5024 2.2534 1.0232 1.0232 1.0181 1.0181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -77993.75480295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.08984889 PAW double counting = 81968.20466172 -81571.48229887 entropy T*S EENTRO = 0.01285399 eigenvalues EBANDS = -5247.46581326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56009936 eV energy without entropy = -845.57295335 energy(sigma->0) = -845.56438402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.7623026E-02 (-0.7316937E-03) number of electron 560.0000389 magnetization augmentation part 41.6158721 magnetization Broyden mixing: rms(total) = 0.13489E-01 rms(broyden)= 0.13470E-01 rms(prec ) = 0.25905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 2.9603 2.5019 1.1689 1.1689 0.9647 0.9038 0.9038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78017.24182365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24442815 PAW double counting = 81658.97596614 -81262.18672580 entropy T*S EENTRO = 0.01490580 eigenvalues EBANDS = -5224.19467810 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55247633 eV energy without entropy = -845.56738213 energy(sigma->0) = -845.55744493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.2205875E-02 (-0.6620564E-03) number of electron 560.0000389 magnetization augmentation part 41.6220482 magnetization Broyden mixing: rms(total) = 0.19997E-01 rms(broyden)= 0.19937E-01 rms(prec ) = 0.26235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.9584 2.5026 1.1697 1.1697 0.9687 0.8995 0.8995 0.0889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78038.20995167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.34233480 PAW double counting = 81568.21358534 -81171.37187958 entropy T*S EENTRO = 0.02085781 eigenvalues EBANDS = -5203.38066828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55027046 eV energy without entropy = -845.57112827 energy(sigma->0) = -845.55722306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2814810E-04 (-0.4370471E-03) number of electron 560.0000389 magnetization augmentation part 41.6218757 magnetization Broyden mixing: rms(total) = 0.23265E-01 rms(broyden)= 0.23235E-01 rms(prec ) = 0.29819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 2.9621 2.5028 1.1697 1.1697 0.9639 0.9038 0.9038 0.1446 0.1446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78040.38849767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.34648765 PAW double counting = 81581.17274386 -81184.33284904 entropy T*S EENTRO = 0.02401183 eigenvalues EBANDS = -5201.20764635 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55029861 eV energy without entropy = -845.57431043 energy(sigma->0) = -845.55830255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.1061734E-03 (-0.2227464E-04) number of electron 560.0000389 magnetization augmentation part 41.6222796 magnetization Broyden mixing: rms(total) = 0.23093E-01 rms(broyden)= 0.23092E-01 rms(prec ) = 0.29533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 2.9771 2.5409 1.1596 1.1596 0.8742 0.9273 0.9273 0.7741 0.7741 0.6950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78040.51833331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.34366892 PAW double counting = 81583.35293794 -81186.51530698 entropy T*S EENTRO = 0.02378059 eigenvalues EBANDS = -5201.07260305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55040478 eV energy without entropy = -845.57418537 energy(sigma->0) = -845.55833164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3930 total energy-change (2. order) :-0.2046083E-02 (-0.1032947E-03) number of electron 560.0000389 magnetization augmentation part 41.6203136 magnetization Broyden mixing: rms(total) = 0.22590E-01 rms(broyden)= 0.22566E-01 rms(prec ) = 0.26925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 3.1647 2.5440 0.9413 1.1902 1.1902 1.0891 1.0891 0.8096 0.8096 0.8705 0.7014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78043.68711377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.35339018 PAW double counting = 81573.58045796 -81176.76255801 entropy T*S EENTRO = 0.01980228 eigenvalues EBANDS = -5197.89188062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55245086 eV energy without entropy = -845.57225314 energy(sigma->0) = -845.55905162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4002 total energy-change (2. order) :-0.3084373E-02 (-0.1913111E-03) number of electron 560.0000389 magnetization augmentation part 41.6194817 magnetization Broyden mixing: rms(total) = 0.24560E-01 rms(broyden)= 0.24529E-01 rms(prec ) = 0.27016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 3.3637 2.5315 1.0413 1.9491 0.9868 0.9868 0.9981 0.9981 1.0240 1.0240 0.8622 0.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78048.79136346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37156978 PAW double counting = 81588.07621204 -81191.27010325 entropy T*S EENTRO = 0.01536577 eigenvalues EBANDS = -5192.79266724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55553524 eV energy without entropy = -845.57090100 energy(sigma->0) = -845.56065716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4038 total energy-change (2. order) :-0.4699297E-02 (-0.2083410E-03) number of electron 560.0000389 magnetization augmentation part 41.6184604 magnetization Broyden mixing: rms(total) = 0.24491E-01 rms(broyden)= 0.24480E-01 rms(prec ) = 0.26284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 3.6313 1.1053 2.6067 2.0237 1.4212 1.4212 1.1131 1.0639 1.0639 0.9143 0.9143 0.8657 0.7679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78053.76794725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.38610197 PAW double counting = 81642.16645720 -81245.36751209 entropy T*S EENTRO = 0.01243024 eigenvalues EBANDS = -5187.82521573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56023453 eV energy without entropy = -845.57266478 energy(sigma->0) = -845.56437795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4578 total energy-change (2. order) :-0.6845412E-02 (-0.6701531E-03) number of electron 560.0000389 magnetization augmentation part 41.6172359 magnetization Broyden mixing: rms(total) = 0.33249E-01 rms(broyden)= 0.33244E-01 rms(prec ) = 0.36339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 4.3114 2.7632 2.4475 0.9914 0.9914 1.2067 1.2067 1.1066 1.1066 0.9226 0.9226 0.9332 0.8089 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78053.13706513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.38594601 PAW double counting = 81637.80917167 -81241.01787389 entropy T*S EENTRO = 0.01161933 eigenvalues EBANDS = -5188.45432904 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56707995 eV energy without entropy = -845.57869927 energy(sigma->0) = -845.57095305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.3210930E-02 (-0.5131463E-03) number of electron 560.0000389 magnetization augmentation part 41.6174296 magnetization Broyden mixing: rms(total) = 0.22841E-01 rms(broyden)= 0.22838E-01 rms(prec ) = 0.25056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 4.4789 2.7820 2.4382 1.1843 1.1843 1.1999 1.1999 1.1046 1.1046 0.9317 0.9317 0.9483 0.8022 0.8022 0.2264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78058.11202100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.39977377 PAW double counting = 81674.73143540 -81277.92921444 entropy T*S EENTRO = 0.01193094 eigenvalues EBANDS = -5183.50122479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56386902 eV energy without entropy = -845.57579996 energy(sigma->0) = -845.56784600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4011 total energy-change (2. order) : 0.9585329E-03 (-0.2370367E-03) number of electron 560.0000389 magnetization augmentation part 41.6169139 magnetization Broyden mixing: rms(total) = 0.16696E-01 rms(broyden)= 0.16693E-01 rms(prec ) = 0.18323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 5.1778 2.7668 2.4486 1.4559 1.3486 1.1957 1.1957 1.2580 0.9497 0.9497 1.0342 1.0342 0.9428 0.8899 0.6583 0.4960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78060.30812127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.40658303 PAW double counting = 81684.14527323 -81287.33773862 entropy T*S EENTRO = 0.01261049 eigenvalues EBANDS = -5181.31696846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56291048 eV energy without entropy = -845.57552097 energy(sigma->0) = -845.56711398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) :-0.8051021E-03 (-0.8072611E-04) number of electron 560.0000389 magnetization augmentation part 41.6164842 magnetization Broyden mixing: rms(total) = 0.14462E-01 rms(broyden)= 0.14460E-01 rms(prec ) = 0.15819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 5.8196 2.2195 2.8769 1.2278 2.4547 1.1759 1.1759 1.4631 1.0348 1.0348 1.0312 1.0312 0.8515 0.8515 0.7986 0.6970 0.4374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78062.82730756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41052723 PAW double counting = 81684.45833764 -81287.64679449 entropy T*S EENTRO = 0.01351065 eigenvalues EBANDS = -5178.80744017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56371558 eV energy without entropy = -845.57722623 energy(sigma->0) = -845.56821913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4659 total energy-change (2. order) : 0.4180180E-02 (-0.5719221E-03) number of electron 560.0000390 magnetization augmentation part 41.6166706 magnetization Broyden mixing: rms(total) = 0.36982E-01 rms(broyden)= 0.36781E-01 rms(prec ) = 0.42324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 5.8486 2.3933 2.8727 2.4752 1.2212 1.1811 1.1811 1.3517 1.0929 1.0929 1.0240 1.0240 0.8723 0.7871 0.7871 0.6757 0.4108 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78069.77752759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42632276 PAW double counting = 81714.95507595 -81318.12753212 entropy T*S EENTRO = 0.02925655 eigenvalues EBANDS = -5171.90058208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55953541 eV energy without entropy = -845.58879195 energy(sigma->0) = -845.56928759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.8456891E-03 (-0.3482004E-03) number of electron 560.0000390 magnetization augmentation part 41.6157692 magnetization Broyden mixing: rms(total) = 0.36000E-01 rms(broyden)= 0.35984E-01 rms(prec ) = 0.41642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 5.8527 2.3821 2.8751 2.4745 1.2217 1.1845 1.1845 1.3449 1.0921 1.0921 1.0250 1.0250 0.7987 0.7987 0.8657 0.6848 0.4063 0.0203 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78070.19400505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42727946 PAW double counting = 81715.66224674 -81318.83514582 entropy T*S EENTRO = 0.03055327 eigenvalues EBANDS = -5171.48506942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55868972 eV energy without entropy = -845.58924298 energy(sigma->0) = -845.56887414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3178304E-04 (-0.8433637E-05) number of electron 560.0000390 magnetization augmentation part 41.6156796 magnetization Broyden mixing: rms(total) = 0.35368E-01 rms(broyden)= 0.35368E-01 rms(prec ) = 0.40952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 5.8681 2.3976 2.8788 2.4730 1.2209 1.1836 1.1836 1.3374 1.0987 1.0987 1.0270 1.0270 0.8109 0.8109 0.8570 0.6949 0.3939 0.1607 0.1607 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78070.07882987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42799148 PAW double counting = 81717.28622893 -81320.45853632 entropy T*S EENTRO = 0.03019340 eigenvalues EBANDS = -5171.60115666 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55865793 eV energy without entropy = -845.58885133 energy(sigma->0) = -845.56872240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2058 total energy-change (2. order) : 0.2216440E-03 (-0.3414731E-06) number of electron 560.0000390 magnetization augmentation part 41.6156771 magnetization Broyden mixing: rms(total) = 0.35867E-01 rms(broyden)= 0.35867E-01 rms(prec ) = 0.41538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 5.8979 2.2877 2.8656 2.4805 1.2297 1.1819 1.1819 1.2879 1.0920 1.0920 1.0154 1.0154 0.8720 0.7968 0.7968 0.6959 0.5211 0.4890 0.4890 0.3664 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78070.19161744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42809394 PAW double counting = 81717.02020086 -81320.19262524 entropy T*S EENTRO = 0.03054613 eigenvalues EBANDS = -5171.48848565 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55843629 eV energy without entropy = -845.58898242 energy(sigma->0) = -845.56861833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1363459E-03 (-0.1791238E-06) number of electron 560.0000390 magnetization augmentation part 41.6156483 magnetization Broyden mixing: rms(total) = 0.35264E-01 rms(broyden)= 0.35264E-01 rms(prec ) = 0.40837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 5.9166 2.5116 2.8635 2.4795 1.2121 1.1889 1.1889 0.6555 0.6555 1.2996 1.0756 1.0756 1.0153 1.0153 0.8644 0.7970 0.7970 0.7039 0.6166 0.6166 0.3556 0.2202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78070.09660976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42804636 PAW double counting = 81718.20898487 -81321.38123869 entropy T*S EENTRO = 0.03012905 eigenvalues EBANDS = -5171.58333558 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55857263 eV energy without entropy = -845.58870169 energy(sigma->0) = -845.56861565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.4061279E-03 (-0.1750265E-05) number of electron 560.0000390 magnetization augmentation part 41.6156749 magnetization Broyden mixing: rms(total) = 0.34043E-01 rms(broyden)= 0.34042E-01 rms(prec ) = 0.39421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 6.0101 2.2819 2.8492 2.4794 1.2605 0.9539 0.7876 0.7876 1.2278 1.2278 1.1919 1.0134 1.0134 0.8252 0.8252 1.0858 0.8516 0.8516 0.8698 0.8698 0.7488 0.3501 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78069.89111511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42757813 PAW double counting = 81718.99795765 -81322.17013460 entropy T*S EENTRO = 0.02932142 eigenvalues EBANDS = -5171.78803736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55897876 eV energy without entropy = -845.58830018 energy(sigma->0) = -845.56875257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.8284443E-03 (-0.1657733E-05) number of electron 560.0000390 magnetization augmentation part 41.6154641 magnetization Broyden mixing: rms(total) = 0.31452E-01 rms(broyden)= 0.31450E-01 rms(prec ) = 0.36463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 6.2184 1.8816 1.8816 2.8308 2.4942 1.1801 1.1937 1.1937 1.7034 1.7034 1.0312 1.0312 1.0472 1.0472 1.0593 1.0593 0.8931 0.8931 0.7858 0.7858 0.6734 0.6734 0.3490 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78069.55794633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42976803 PAW double counting = 81721.63112307 -81324.80146576 entropy T*S EENTRO = 0.02807073 eigenvalues EBANDS = -5172.12480806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.55980721 eV energy without entropy = -845.58787794 energy(sigma->0) = -845.56916412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 4776 total energy-change (2. order) :-0.5082013E-02 (-0.5213548E-03) number of electron 560.0000389 magnetization augmentation part 41.6140846 magnetization Broyden mixing: rms(total) = 0.13081E-01 rms(broyden)= 0.12531E-01 rms(prec ) = 0.13879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 6.4003 2.8481 1.7920 1.7920 2.4568 1.1814 1.8861 1.8861 1.2070 1.2070 1.0219 1.0219 1.0571 1.0571 1.0574 1.0574 0.8205 0.8205 0.8671 0.7156 0.7156 0.6343 0.6343 0.3487 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78063.23360414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42728329 PAW double counting = 81728.09242603 -81331.26110978 entropy T*S EENTRO = 0.01253004 eigenvalues EBANDS = -5178.43786579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56488922 eV energy without entropy = -845.57741926 energy(sigma->0) = -845.56906590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.3511480E-02 (-0.8961488E-03) number of electron 560.0000389 magnetization augmentation part 41.6146493 magnetization Broyden mixing: rms(total) = 0.19426E-01 rms(broyden)= 0.19405E-01 rms(prec ) = 0.22072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 6.3992 2.8489 1.7932 1.7932 2.4557 1.1813 1.8848 1.8848 1.2066 1.2066 1.0231 1.0231 1.0550 1.0550 1.0571 1.0571 0.8191 0.8191 0.8691 0.7131 0.7131 0.6423 0.6423 0.3486 0.2208 0.0140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78060.57050429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42188501 PAW double counting = 81734.52244375 -81337.68839402 entropy T*S EENTRO = 0.01174295 eigenvalues EBANDS = -5181.10102522 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56840070 eV energy without entropy = -845.58014365 energy(sigma->0) = -845.57231502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.3603419E-03 (-0.2060754E-03) number of electron 560.0000389 magnetization augmentation part 41.6147696 magnetization Broyden mixing: rms(total) = 0.21580E-01 rms(broyden)= 0.21578E-01 rms(prec ) = 0.24186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 6.3991 2.8452 1.7882 1.7882 2.4526 1.1814 1.8873 1.8873 1.2073 1.2073 1.0267 1.0267 1.0498 1.0498 1.0563 1.0563 0.8833 0.8215 0.8215 0.6958 0.6958 0.6618 0.6618 0.3487 0.0159 0.0159 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78060.57875613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42180938 PAW double counting = 81734.48480351 -81337.65076832 entropy T*S EENTRO = 0.01174371 eigenvalues EBANDS = -5181.09304429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56876104 eV energy without entropy = -845.58050475 energy(sigma->0) = -845.57267561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.9976875E-04 (-0.2563280E-05) number of electron 560.0000389 magnetization augmentation part 41.6147769 magnetization Broyden mixing: rms(total) = 0.21881E-01 rms(broyden)= 0.21881E-01 rms(prec ) = 0.24522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2436 6.3975 2.8466 1.7879 1.7879 2.4523 1.1814 1.8852 1.8852 1.2055 1.2055 1.0255 1.0255 1.0531 1.0531 1.0561 1.0561 0.8787 0.8246 0.8246 0.7024 0.7024 0.6552 0.6552 0.3487 0.0398 0.0398 0.0243 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78060.51753906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42168233 PAW double counting = 81734.68210578 -81337.84804474 entropy T*S EENTRO = 0.01173662 eigenvalues EBANDS = -5181.15425287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56886081 eV energy without entropy = -845.58059743 energy(sigma->0) = -845.57277302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.6234159E-04 (-0.4998069E-06) number of electron 560.0000389 magnetization augmentation part 41.6147582 magnetization Broyden mixing: rms(total) = 0.22013E-01 rms(broyden)= 0.22013E-01 rms(prec ) = 0.24681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 6.4770 2.8372 1.7809 1.7809 2.4447 1.1813 1.9420 1.9420 1.1648 1.1648 1.0279 1.0279 0.7079 0.7079 1.0432 1.0432 1.0602 1.0602 0.8555 0.8555 0.8964 0.7275 0.7275 0.7078 0.5200 0.3488 0.0298 0.2208 0.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78060.44079918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42142538 PAW double counting = 81733.59389282 -81336.76008780 entropy T*S EENTRO = 0.01172930 eigenvalues EBANDS = -5181.23053479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56892315 eV energy without entropy = -845.58065246 energy(sigma->0) = -845.57283292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) :-0.3431035E-03 (-0.1473564E-04) number of electron 560.0000389 magnetization augmentation part 41.6146402 magnetization Broyden mixing: rms(total) = 0.21462E-01 rms(broyden)= 0.21462E-01 rms(prec ) = 0.24326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 6.5324 1.7555 1.7555 2.8077 2.4843 2.3585 2.3585 1.1813 1.2613 1.2613 0.9067 0.9067 0.9627 0.9627 1.0225 1.0225 1.0472 1.0472 0.8967 0.8967 0.8611 0.8611 0.8012 0.7113 0.7113 0.3489 0.3906 0.0299 0.0874 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78059.89223544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42119528 PAW double counting = 81726.73765336 -81329.90379464 entropy T*S EENTRO = 0.01169201 eigenvalues EBANDS = -5181.77922794 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56926626 eV energy without entropy = -845.58095827 energy(sigma->0) = -845.57316359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3822 total energy-change (2. order) :-0.1650261E-02 (-0.5004437E-04) number of electron 560.0000389 magnetization augmentation part 41.6143662 magnetization Broyden mixing: rms(total) = 0.23912E-01 rms(broyden)= 0.23911E-01 rms(prec ) = 0.27394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 6.7064 2.9724 1.7463 1.7463 2.4883 2.4883 2.5192 1.1814 1.2876 1.2876 1.1517 1.1517 0.9744 0.9744 1.0132 1.0132 1.0347 1.0347 0.7503 0.7503 0.9851 0.8741 0.7510 0.7510 0.6969 0.6969 0.4352 0.3488 0.2208 0.0874 0.0299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78058.10001020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42031488 PAW double counting = 81720.66904940 -81323.83680686 entropy T*S EENTRO = 0.01162733 eigenvalues EBANDS = -5183.57054219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57091652 eV energy without entropy = -845.58254385 energy(sigma->0) = -845.57479230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.9681360E-03 (-0.4554627E-04) number of electron 560.0000389 magnetization augmentation part 41.6141032 magnetization Broyden mixing: rms(total) = 0.25416E-01 rms(broyden)= 0.25416E-01 rms(prec ) = 0.29286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 6.7010 1.7456 1.7456 2.9733 2.4915 2.4915 2.5189 1.1814 1.2878 1.2878 1.1526 1.1526 0.9705 0.9705 1.0171 1.0171 1.0342 1.0342 0.9855 0.7452 0.7452 0.8740 0.7507 0.7507 0.6966 0.6966 0.4374 0.3488 0.2208 0.0299 0.0510 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78057.15642676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42203432 PAW double counting = 81718.66401500 -81321.83321418 entropy T*S EENTRO = 0.01161474 eigenvalues EBANDS = -5184.51535889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57188465 eV energy without entropy = -845.58349940 energy(sigma->0) = -845.57575623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.8395607E-04 (-0.1458010E-04) number of electron 560.0000389 magnetization augmentation part 41.6140373 magnetization Broyden mixing: rms(total) = 0.25708E-01 rms(broyden)= 0.25708E-01 rms(prec ) = 0.29643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2192 6.7015 2.9733 1.7459 1.7459 2.4896 2.4896 2.5185 1.1814 1.2882 1.2882 1.1526 1.1526 0.9713 0.9713 1.0175 1.0175 1.0339 1.0339 0.9854 0.7447 0.7447 0.8740 0.7516 0.7516 0.6968 0.6968 0.4370 0.3488 0.0299 0.0459 0.0459 0.0873 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78057.08187440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42199511 PAW double counting = 81718.47853709 -81321.64785519 entropy T*S EENTRO = 0.01161401 eigenvalues EBANDS = -5184.58983634 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57196861 eV energy without entropy = -845.58358262 energy(sigma->0) = -845.57583995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1715338E-04 (-0.1941973E-06) number of electron 560.0000389 magnetization augmentation part 41.6140424 magnetization Broyden mixing: rms(total) = 0.25757E-01 rms(broyden)= 0.25757E-01 rms(prec ) = 0.29699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 6.7353 2.9919 1.7497 1.7497 2.5190 2.4211 2.4211 1.1814 1.2907 1.2907 1.1570 1.1570 0.9752 0.9752 1.0143 1.0143 1.0376 1.0376 0.9868 0.7358 0.7358 0.8596 0.7639 0.7639 0.6956 0.6956 0.2092 0.2092 0.4377 0.3488 0.0299 0.0874 0.2208 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78057.07002941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42199543 PAW double counting = 81718.63432040 -81321.80362206 entropy T*S EENTRO = 0.01161384 eigenvalues EBANDS = -5184.60171507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57198576 eV energy without entropy = -845.58359960 energy(sigma->0) = -845.57585704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) : 0.2082411E-03 (-0.2478602E-06) number of electron 560.0000389 magnetization augmentation part 41.6140667 magnetization Broyden mixing: rms(total) = 0.25413E-01 rms(broyden)= 0.25413E-01 rms(prec ) = 0.29301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1829 6.7373 2.9979 1.7464 1.7464 2.5157 2.4075 2.4075 1.1814 1.2926 1.2926 1.1658 1.1658 0.9863 0.9863 1.0166 1.0166 1.0386 1.0386 0.9939 0.7177 0.7177 0.8596 0.7593 0.7593 0.6889 0.6889 0.2683 0.3719 0.3719 0.4420 0.0299 0.3488 0.0874 0.2208 0.3338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78057.25866964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42200226 PAW double counting = 81718.40344701 -81321.57284912 entropy T*S EENTRO = 0.01161605 eigenvalues EBANDS = -5184.41277518 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57177752 eV energy without entropy = -845.58339357 energy(sigma->0) = -845.57564954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) : 0.3523266E-03 (-0.1789086E-05) number of electron 560.0000389 magnetization augmentation part 41.6141851 magnetization Broyden mixing: rms(total) = 0.24750E-01 rms(broyden)= 0.24750E-01 rms(prec ) = 0.28523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 7.2112 3.0201 3.1909 1.7290 1.7290 2.5216 2.2432 2.2432 1.1815 1.2603 1.2603 1.2324 1.2324 1.0548 1.0548 0.8346 0.8346 1.0666 1.0666 0.9724 0.9724 0.9748 0.4051 0.8383 0.7284 0.7284 0.6864 0.6864 0.6453 0.5063 0.5063 0.4285 0.3488 0.0299 0.0874 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78057.58310572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.42097983 PAW double counting = 81717.07489935 -81320.24470041 entropy T*S EENTRO = 0.01162049 eigenvalues EBANDS = -5184.08656986 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.57142519 eV energy without entropy = -845.58304569 energy(sigma->0) = -845.57529869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3259685E-02 (-0.1595301E-03) number of electron 560.0000389 magnetization augmentation part 41.6151162 magnetization Broyden mixing: rms(total) = 0.18242E-01 rms(broyden)= 0.18240E-01 rms(prec ) = 0.20779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 7.2933 4.1821 3.2000 2.5448 1.7194 1.7194 2.1847 2.1847 1.1815 1.2605 1.2605 1.2482 1.2482 1.0694 1.0694 0.8006 0.8006 1.0688 1.0688 0.9678 0.9678 0.9921 0.4030 0.8214 0.7375 0.7375 0.7141 0.7141 0.5743 0.5743 0.4735 0.4735 0.4303 0.3488 0.0299 0.0874 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78061.30483830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41505145 PAW double counting = 81707.44914793 -81310.62157280 entropy T*S EENTRO = 0.01183751 eigenvalues EBANDS = -5180.35324242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56816551 eV energy without entropy = -845.58000302 energy(sigma->0) = -845.57211135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.1239395E-02 (-0.1771441E-03) number of electron 560.0000389 magnetization augmentation part 41.6157118 magnetization Broyden mixing: rms(total) = 0.14324E-01 rms(broyden)= 0.14322E-01 rms(prec ) = 0.16070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 7.3253 4.7386 3.2369 2.5659 1.7165 1.7165 2.1347 2.1347 1.1815 1.2615 1.2615 1.2688 1.2688 1.0663 1.0663 1.0755 1.0755 0.7828 0.7828 0.9704 0.9704 0.9679 0.4032 0.8142 0.7562 0.7562 0.7229 0.7229 0.6263 0.6263 0.4344 0.4344 0.4654 0.4347 0.3488 0.0299 0.0874 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78063.47825741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41380819 PAW double counting = 81705.09312413 -81308.26458325 entropy T*S EENTRO = 0.01241865 eigenvalues EBANDS = -5178.17888754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56692611 eV energy without entropy = -845.57934476 energy(sigma->0) = -845.57106566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.4452416E-03 (-0.9299120E-04) number of electron 560.0000389 magnetization augmentation part 41.6157426 magnetization Broyden mixing: rms(total) = 0.12584E-01 rms(broyden)= 0.12582E-01 rms(prec ) = 0.13983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 7.3509 5.3168 3.3582 1.7140 1.7140 2.5547 2.2136 2.2136 1.1815 1.2623 1.2623 1.2061 1.2061 1.0717 1.0717 1.0649 1.0649 0.7779 0.7779 0.9651 0.9651 0.9371 0.7442 0.7442 0.8441 0.7312 0.7312 0.7304 0.7304 0.4035 0.4892 0.4892 0.0299 0.4636 0.4636 0.4294 0.3488 0.0874 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78064.56902766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41439134 PAW double counting = 81705.77375235 -81308.94451403 entropy T*S EENTRO = 0.01304168 eigenvalues EBANDS = -5177.08957568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56648087 eV energy without entropy = -845.57952256 energy(sigma->0) = -845.57082810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) : 0.4629062E-03 (-0.1672196E-04) number of electron 560.0000389 magnetization augmentation part 41.6159687 magnetization Broyden mixing: rms(total) = 0.12510E-01 rms(broyden)= 0.12508E-01 rms(prec ) = 0.13820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 7.4226 6.8138 3.4700 2.5717 1.7110 1.7110 2.3480 1.1815 1.9551 1.2629 1.2629 1.1535 1.1535 0.8998 0.8998 1.0575 1.0575 0.4037 0.8731 0.8731 1.0639 1.0639 0.9570 0.9570 0.9433 0.7453 0.7453 0.8069 0.7378 0.7378 0.5408 0.5408 0.0299 0.4622 0.4622 0.4851 0.4312 0.3488 0.0874 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78065.68084915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41364688 PAW double counting = 81703.69797227 -81306.86806752 entropy T*S EENTRO = 0.01408316 eigenvalues EBANDS = -5175.97825472 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56601797 eV energy without entropy = -845.58010112 energy(sigma->0) = -845.57071235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 4821 total energy-change (2. order) : 0.1598069E-02 (-0.1217876E-03) number of electron 560.0000389 magnetization augmentation part 41.6165928 magnetization Broyden mixing: rms(total) = 0.20291E-01 rms(broyden)= 0.20243E-01 rms(prec ) = 0.22671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 8.3047 7.5515 3.5368 2.6387 1.7091 1.7091 2.4114 1.1815 1.8567 1.2640 1.2640 1.2545 1.2545 0.4037 0.8995 0.8995 1.0436 1.0436 1.0465 1.0465 0.8924 0.8924 0.9606 0.9606 0.9211 0.8108 0.7607 0.7607 0.7418 0.7418 0.5830 0.5830 0.0299 0.0874 0.4314 0.3488 0.4601 0.4601 0.4402 0.4402 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78068.60233961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41220267 PAW double counting = 81698.58448457 -81301.75515380 entropy T*S EENTRO = 0.02015458 eigenvalues EBANDS = -5173.05921942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56441990 eV energy without entropy = -845.58457447 energy(sigma->0) = -845.57113809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 3984 total energy-change (2. order) : 0.2898794E-02 (-0.1672777E-03) number of electron 560.0000390 magnetization augmentation part 41.6173467 magnetization Broyden mixing: rms(total) = 0.38239E-01 rms(broyden)= 0.38153E-01 rms(prec ) = 0.43157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 8.3560 7.5610 3.5436 2.6385 1.7090 1.7090 2.4216 1.1815 1.2641 1.2641 1.8155 1.2150 1.2150 0.9253 0.9253 1.0378 1.0378 0.4038 0.8876 0.8876 1.0440 1.0440 0.9729 0.9729 0.9379 0.8181 0.7544 0.7544 0.7419 0.7419 0.5677 0.5677 0.4926 0.4926 0.0299 0.4306 0.3488 0.0874 0.3146 0.3146 0.2327 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78071.07921605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41119388 PAW double counting = 81696.86987969 -81300.04075405 entropy T*S EENTRO = 0.02875065 eigenvalues EBANDS = -5170.58682634 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56152110 eV energy without entropy = -845.59027175 energy(sigma->0) = -845.57110465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) : 0.4593885E-03 (-0.1095336E-03) number of electron 560.0000390 magnetization augmentation part 41.6171988 magnetization Broyden mixing: rms(total) = 0.37110E-01 rms(broyden)= 0.37106E-01 rms(prec ) = 0.42155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 8.6625 7.6317 3.5586 2.6117 2.4555 1.7085 1.7085 1.1815 1.7970 1.2642 1.2642 1.1457 1.1457 0.9572 0.9572 1.0470 1.0470 1.0527 1.0527 0.8949 0.8949 0.9643 0.9643 0.4038 0.9395 0.7718 0.7718 0.7498 0.7498 0.7570 0.5757 0.5757 0.5101 0.5101 0.0299 0.2358 0.2358 0.4302 0.0874 0.3488 0.3524 0.3524 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78071.19423578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41123077 PAW double counting = 81696.89336950 -81300.06449900 entropy T*S EENTRO = 0.02906159 eigenvalues EBANDS = -5170.47143991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56106172 eV energy without entropy = -845.59012330 energy(sigma->0) = -845.57074891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.6005641E-03 (-0.1008874E-05) number of electron 560.0000390 magnetization augmentation part 41.6172678 magnetization Broyden mixing: rms(total) = 0.38950E-01 rms(broyden)= 0.38949E-01 rms(prec ) = 0.44231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 7.6581 7.7007 3.5647 2.6700 2.4281 1.7097 1.7097 1.1815 1.7486 1.2656 1.2656 1.3025 1.3025 0.5751 0.9101 0.9101 0.9809 0.9809 1.0312 1.0312 1.0499 1.0499 0.4039 0.9122 0.9122 0.9238 0.8219 0.8219 0.7393 0.7009 0.7009 0.5532 0.5532 0.5664 0.5664 0.4221 0.4221 0.0299 0.0874 0.4300 0.3488 0.2208 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78071.50756098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41073016 PAW double counting = 81696.18566440 -81299.35698782 entropy T*S EENTRO = 0.02994934 eigenvalues EBANDS = -5170.15770736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56046115 eV energy without entropy = -845.59041049 energy(sigma->0) = -845.57044426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.1399073E-02 (-0.9552015E-05) number of electron 560.0000390 magnetization augmentation part 41.6169812 magnetization Broyden mixing: rms(total) = 0.30886E-01 rms(broyden)= 0.30876E-01 rms(prec ) = 0.35151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 6.8583 7.5931 3.5336 2.0448 2.0448 1.5975 1.5975 2.4237 1.6138 1.6138 1.8362 1.5190 0.7677 0.7677 0.3918 0.9901 0.9901 1.0649 1.0649 1.0570 1.0570 0.0329 0.4834 0.4834 0.0566 0.5943 0.5943 0.6216 0.6216 0.7583 0.7583 0.8061 0.7308 0.1822 0.5999 0.4245 0.4245 0.4141 0.4141 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78070.35578032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41278045 PAW double counting = 81696.39334020 -81299.56528102 entropy T*S EENTRO = 0.02653263 eigenvalues EBANDS = -5171.30890327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56186022 eV energy without entropy = -845.58839285 energy(sigma->0) = -845.57070443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 4146 total energy-change (2. order) :-0.2491793E-02 (-0.9540000E-04) number of electron 560.0000389 magnetization augmentation part 41.6161577 magnetization Broyden mixing: rms(total) = 0.13598E-01 rms(broyden)= 0.13376E-01 rms(prec ) = 0.14985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 7.6023 6.0373 3.5595 1.6756 1.6756 2.0582 2.0582 2.4293 1.7151 1.7151 1.8042 0.7725 0.7725 0.3850 1.0284 1.0284 1.1187 1.1187 0.9627 0.9627 1.0146 1.0146 0.7887 0.7887 0.9186 0.9186 0.0327 0.4872 0.4872 0.0635 0.5459 0.5459 0.1838 0.6725 0.6441 0.5515 0.5515 0.3710 0.3710 0.4348 0.4348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78067.49867951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41506008 PAW double counting = 81699.08497601 -81302.25782461 entropy T*S EENTRO = 0.01772589 eigenvalues EBANDS = -5174.16106099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56435202 eV energy without entropy = -845.58207790 energy(sigma->0) = -845.57026065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) :-0.1360899E-02 (-0.1136942E-03) number of electron 560.0000389 magnetization augmentation part 41.6157412 magnetization Broyden mixing: rms(total) = 0.11856E-01 rms(broyden)= 0.11798E-01 rms(prec ) = 0.12992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 7.6624 6.1452 3.6510 1.7198 1.7198 2.0486 2.0486 2.4698 1.7099 1.7099 1.7535 0.7613 0.7613 0.3877 1.0824 1.0824 1.2084 1.2084 0.9654 0.9654 1.0312 1.0312 0.9312 0.9312 0.0328 0.4854 0.4854 0.0637 0.7353 0.7353 0.1840 0.5423 0.5423 0.5800 0.5800 0.6730 0.6730 0.3835 0.3835 0.4426 0.4426 0.4827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78065.70315428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41582298 PAW double counting = 81698.41831875 -81301.59155576 entropy T*S EENTRO = 0.01459530 eigenvalues EBANDS = -5175.95519102 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56571292 eV energy without entropy = -845.58030822 energy(sigma->0) = -845.57057802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1801460E-03 (-0.4892573E-04) number of electron 560.0000389 magnetization augmentation part 41.6159269 magnetization Broyden mixing: rms(total) = 0.10407E-01 rms(broyden)= 0.10404E-01 rms(prec ) = 0.11807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 7.6997 5.6616 3.7419 1.7437 1.7437 2.0491 2.0491 2.4960 1.7357 1.7357 1.7431 0.7902 0.7902 1.1476 1.1476 0.3838 1.2989 1.2989 0.9269 0.9269 1.0373 1.0373 0.0328 0.6655 0.6655 0.4851 0.4851 0.8963 0.0630 0.7126 0.7126 0.8241 0.5376 0.5376 0.1840 0.6513 0.6513 0.5619 0.5619 0.3838 0.3838 0.4400 0.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78065.80782410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41498187 PAW double counting = 81695.85843600 -81299.03195473 entropy T*S EENTRO = 0.01475860 eigenvalues EBANDS = -5175.84974182 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56589306 eV energy without entropy = -845.58065166 energy(sigma->0) = -845.57081259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.2860092E-03 (-0.4945191E-05) number of electron 560.0000389 magnetization augmentation part 41.6158325 magnetization Broyden mixing: rms(total) = 0.10200E-01 rms(broyden)= 0.10198E-01 rms(prec ) = 0.11546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 7.7495 4.7747 3.7952 2.0718 2.0718 2.4985 1.7671 1.7671 1.8446 1.8446 1.5894 1.5894 1.7287 0.7511 0.7511 1.4067 1.4067 0.3855 0.9575 0.9575 1.0468 1.0468 1.0194 0.0330 0.7501 0.7501 0.4938 0.4938 0.0657 0.6897 0.6897 0.8051 0.5363 0.5363 0.1832 0.6806 0.6806 0.5907 0.5907 0.3737 0.3737 0.4325 0.4325 0.6147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78065.18826817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41521232 PAW double counting = 81695.40089746 -81298.57480802 entropy T*S EENTRO = 0.01396098 eigenvalues EBANDS = -5176.46862476 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56617907 eV energy without entropy = -845.58014005 energy(sigma->0) = -845.57083273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 4263 total energy-change (2. order) :-0.7253966E-03 (-0.4406142E-04) number of electron 560.0000389 magnetization augmentation part 41.6156530 magnetization Broyden mixing: rms(total) = 0.11352E-01 rms(broyden)= 0.11349E-01 rms(prec ) = 0.12905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 13.3897 4.8195 2.6680 2.2845 2.2845 2.3633 1.6996 1.6996 1.6178 1.6178 1.4585 1.4585 1.1842 1.1842 0.3341 0.9001 0.9001 0.6848 0.6848 1.1279 1.1279 1.1011 0.0306 0.3839 0.3839 0.0466 0.7701 0.7248 0.5548 0.5548 0.6170 0.6170 0.1709 0.5864 0.3711 0.3711 0.4601 0.4601 0.3515 0.3827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78063.58285331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41551288 PAW double counting = 81695.08834721 -81298.26264001 entropy T*S EENTRO = 0.01262964 eigenvalues EBANDS = -5178.07335201 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56690447 eV energy without entropy = -845.57953411 energy(sigma->0) = -845.57111435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3203633E-04 (-0.2886785E-04) number of electron 560.0000389 magnetization augmentation part 41.6157843 magnetization Broyden mixing: rms(total) = 0.11292E-01 rms(broyden)= 0.11292E-01 rms(prec ) = 0.12952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 13.1168 4.8086 1.6272 1.6272 2.6660 2.2730 2.2730 2.3692 1.6885 1.6885 1.4495 1.4495 0.4343 1.0886 1.0886 0.6380 0.6380 0.8689 0.8689 1.1464 1.1464 1.0975 0.0194 0.0163 0.3264 0.3264 0.7492 0.7492 0.6241 0.6241 0.5509 0.5509 0.3406 0.3406 0.5549 0.4996 0.4996 0.2008 0.2008 0.3391 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78063.69076766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41559985 PAW double counting = 81694.07994894 -81297.25457611 entropy T*S EENTRO = 0.01265456 eigenvalues EBANDS = -5177.96524721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56693650 eV energy without entropy = -845.57959107 energy(sigma->0) = -845.57115469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1006061E-05 (-0.3503373E-06) number of electron 560.0000389 magnetization augmentation part 41.6157843 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.11828013 -Hartree energ DENC = -78063.69808260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41557940 PAW double counting = 81694.06779785 -81297.24242458 entropy T*S EENTRO = 0.01266031 eigenvalues EBANDS = -5177.95791900 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.56693751 eV energy without entropy = -845.57959782 energy(sigma->0) = -845.57115761 -------------------------------------------------------------------------------------------------------- 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 -90.1411 2 -90.2015 3 -89.9622 4 -89.9975 5 -89.8864 6 -90.1958 7 -90.2230 8 -90.0460 9 -90.1515 10 -89.7849 11 -89.9761 12 -90.2031 13 -90.1850 14 -90.0120 15 -90.2738 16 -90.1807 17 -90.8469 18 -90.0125 19 -90.1423 20 -90.1654 21 -90.1592 22 -90.0710 23 -90.0833 24 -90.3708 25 -89.9956 26 -90.3263 27 -90.1635 28 -90.9251 29 -90.5175 30 -90.2581 31 -90.5792 32 -75.5200 33 -76.1003 34 -76.0889 35 -75.8081 36 -76.5353 37 -75.9268 38 -76.0852 39 -75.5072 40 -76.0723 41 -76.0013 42 -76.0777 43 -75.5396 44 -76.0575 45 -76.1044 46 -76.0659 47 -76.4052 48 -75.5465 49 -75.8312 50 -76.0454 51 -75.7915 52 -76.5184 53 -76.0339 54 -76.0979 55 -75.9774 56 -76.0628 57 -76.0692 58 -76.0607 59 -76.1035 60 -75.9971 61 -75.9656 62 -76.2179 63 -75.5508 64 -76.2762 65 -76.0739 66 -76.6102 67 -76.5834 68 -76.2114 69 -76.0514 70 -76.2813 71 -76.0811 72 -76.0972 73 -76.0628 74 -76.2592 75 -76.1242 76 -76.4014 77 -76.1530 78 -76.0097 79 -75.5788 80 -75.8985 81 -76.0382 82 -76.2234 83 -76.5805 84 -76.0294 85 -76.0922 86 -76.6357 87 -76.0628 88 -76.2754 89 -76.0486 90 -76.1757 91 -76.0426 92 -75.5377 93 -76.0627 94 -76.5892 95 -75.6630 96 -76.0507 97 -76.0207 98 -76.0624 99 -75.6811 100 -75.1991 101 -76.1322 102 -39.0077 103 -40.7636 104 -39.0474 105 -40.7387 106 -39.0201 107 -40.8010 108 -39.0556 109 -40.8016 110 -40.0448 111 -40.1144 112 -40.2694 113 -39.9079 114 -39.7965 115 -39.5223 116 -39.3568 117 -39.9766 E-fermi : -1.7719 XC(G=0): -6.1419 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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-.146E-01 -.165E-01 0.426E+02 -.681E+02 -.194E+03 -.437E+02 0.704E+02 0.198E+03 0.161E+01 -.342E+01 -.569E+01 0.110E-01 -.717E-02 0.221E-01 ----------------------------------------------------------------------------------------------- -.888E+02 -.842E+02 0.454E+02 0.313E-12 -.412E-12 -.512E-12 0.885E+02 0.843E+02 -.472E+02 0.326E+00 -.161E+00 0.184E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.20464 1.27146 9.04671 -0.005423 0.086904 0.203823 3.59852 1.21201 7.19910 -0.064491 -0.054797 0.061691 2.95609 0.86468 14.26964 0.076550 0.045159 -0.052885 0.93550 3.87752 3.50982 -0.002721 -0.038193 0.095068 0.86725 3.72603 10.84013 -0.051213 0.410499 -0.359694 3.38170 3.61775 5.35951 -0.003912 0.014839 0.040503 3.33501 3.40479 12.58907 0.114741 0.285679 0.472603 1.21249 6.15458 8.95201 -0.096316 -0.191457 0.314204 3.65594 6.08705 7.18763 -0.012338 0.011271 0.164580 3.13369 5.82795 14.45888 -0.568571 -0.379698 -1.479941 1.06302 8.73520 3.43736 0.001641 -0.000027 0.089367 0.81718 8.54004 10.86348 0.278507 -0.138876 0.037233 3.46113 8.49872 5.35635 -0.011617 -0.034769 0.039846 3.33006 8.18522 12.62780 0.024723 -0.122378 0.056669 6.04509 1.69179 9.06343 0.023237 -0.034869 -0.075615 8.42924 0.96791 7.22369 0.069655 -0.019628 0.026391 7.92640 1.18818 14.44854 -0.133118 -0.011920 0.047187 5.77098 3.59982 3.48316 0.047652 -0.014620 0.119209 5.80366 4.14238 10.80307 -0.267230 0.811239 -0.127972 8.20936 3.39079 5.37960 0.030091 0.029895 0.041198 8.12501 3.44331 12.56116 -0.010748 0.014152 0.010806 6.11699 6.61877 9.02632 -0.066787 -0.050949 0.238588 8.49158 5.89577 7.15046 0.045481 0.035956 0.139399 7.94537 6.39298 15.27751 -0.888148 -0.261411 0.108323 5.84218 8.47711 3.46119 0.040639 0.004033 0.126031 5.70641 9.01642 10.85556 0.384303 -0.667630 0.679430 8.30775 8.28976 5.30811 0.000310 0.008734 0.022535 8.15729 8.34306 12.76830 -0.065926 0.005565 0.032113 9.39752 3.77958 15.24474 0.014652 -0.016088 0.004295 5.29876 2.11534 15.26857 -0.064391 0.881356 0.455551 5.71895 4.96273 16.83986 1.371604 -0.951118 -0.796848 0.65333 0.17188 2.42458 -0.010884 -0.005024 -0.026487 0.74994 0.30361 10.27605 -0.116338 0.034043 -0.127047 2.89341 2.36961 6.29161 -0.001146 0.040012 -0.026081 2.96615 1.82982 12.94522 -0.027569 0.113436 0.024385 1.46045 2.64167 2.52413 0.010526 0.025922 -0.035635 1.47769 2.71859 9.72552 -0.024713 -0.168993 -0.139208 4.03057 4.79419 6.27937 0.018179 -0.104399 -0.065854 3.47201 4.31339 13.97352 -0.046282 -0.201521 -0.198384 4.48867 3.03385 4.31613 0.051426 -0.018722 -0.052189 4.32554 3.67707 11.26406 -0.485622 -0.650955 1.347856 2.12600 4.26732 4.55778 -0.065040 0.023401 -0.042234 1.89384 3.96171 12.04388 -0.027210 0.017913 -0.011711 2.56083 0.70821 8.35057 0.052794 -0.005534 -0.075063 1.47272 0.71224 14.92786 -0.044393 -0.006688 0.022895 0.09234 1.43359 7.87808 -0.056413 0.020601 -0.089236 8.73364 2.24986 15.41473 0.033890 0.030113 0.035978 0.45069 5.09392 2.57366 -0.007476 0.005424 -0.020797 0.64666 5.15975 10.10701 -0.228949 0.155570 -0.445080 2.96019 7.25541 6.28748 -0.018527 0.078163 -0.068635 3.66544 6.69707 13.17436 0.019126 0.358160 -0.019749 1.57142 7.45479 2.50207 0.007643 -0.019795 -0.031986 1.35941 7.60751 9.65855 -0.024993 0.084258 -0.025458 4.06550 9.69238 6.28906 0.020648 -0.061137 -0.040546 3.64242 9.19535 13.86374 -0.035143 -0.046691 -0.031938 4.59993 7.91068 4.35144 0.043123 0.002470 -0.036817 4.24174 8.50351 11.33393 0.334902 0.122513 -0.354364 2.23129 9.13437 4.50555 -0.050461 0.023886 -0.036676 1.78247 8.43955 12.17388 0.009950 -0.025350 0.002781 2.65578 5.64968 8.40041 0.073360 0.022682 -0.119276 0.23574 6.28246 7.66394 -0.034443 0.056590 -0.123841 9.05105 5.27808 15.88861 -0.167829 0.066084 0.022041 5.39286 9.64919 2.45196 0.007702 -0.009636 -0.036969 5.56414 0.80571 10.34677 0.086972 -0.030735 0.176935 7.92117 1.92295 6.01240 -0.028837 0.053162 -0.021182 7.62753 1.95009 13.02348 0.016712 0.033718 -0.020067 6.29447 2.33133 2.54012 -0.011488 0.009150 -0.032671 6.37552 3.18754 9.61375 0.073057 -0.093787 0.105547 8.52188 4.35878 6.64657 -0.008781 -0.118198 -0.095397 8.94559 4.18194 13.72864 0.009369 0.015722 0.044696 9.45771 3.23266 4.35854 0.085633 -0.022307 -0.061248 9.17844 3.20512 11.41567 1.194961 -0.305122 -1.845293 6.93539 3.97313 4.56129 -0.077223 0.018740 -0.049243 6.83920 4.25371 12.05268 0.001127 0.016128 -0.003290 7.34988 0.97375 8.43341 -0.056124 0.016520 0.011638 6.50872 0.94189 15.25569 -0.150408 0.260123 0.061547 4.90850 1.83569 7.92020 0.031072 0.005399 0.013802 3.83457 1.44263 15.52597 0.189932 0.026138 0.030523 5.35614 4.78866 2.48025 -0.008395 0.016489 -0.061401 5.68422 5.66589 10.26642 -0.176209 0.085538 -0.390828 8.00619 6.80270 5.89388 -0.031976 0.064483 -0.058546 8.08719 7.00237 13.72605 -0.012138 -0.128429 0.206785 6.33458 7.19421 2.52223 0.008259 -0.000778 -0.035373 6.27448 8.11851 9.63065 -0.006198 0.079929 -0.138009 8.62408 9.22829 6.60010 0.009691 -0.059099 -0.045789 8.63273 9.53411 13.90381 0.007017 0.018392 0.002599 9.55504 8.15649 4.28762 0.090851 -0.020480 -0.047537 9.08290 8.09782 11.38952 -0.697523 0.291037 1.670226 7.03777 8.88650 4.49301 -0.091835 0.047166 -0.066979 6.71684 8.84550 12.16366 0.003054 0.015993 0.004646 7.51958 6.08489 8.43223 0.010160 -0.017939 -0.074107 6.48379 5.60980 15.41208 -0.328505 0.381153 1.268764 5.02470 6.66391 7.83341 -0.035980 0.014633 -0.113403 3.88085 6.02789 15.87586 0.479844 0.630756 1.901405 5.46930 3.34171 16.32783 -0.647394 0.782988 0.103614 5.28884 2.65650 13.70171 -0.020746 -0.080681 0.069870 8.09282 7.60852 16.37778 0.019215 -0.005355 -0.010149 1.18152 3.56295 15.75868 -0.049413 -0.044492 -0.010512 1.58718 6.31142 14.62426 -0.153286 0.081238 0.135494 6.96339 4.51268 17.87787 0.348846 0.406554 0.274530 4.74817 5.83419 17.98500 1.553720 -1.089578 2.405108 0.96103 1.11568 2.52083 0.001909 -0.017836 -0.002410 1.90207 2.92574 1.70741 0.006413 -0.016072 0.014104 0.89076 5.98822 2.57460 0.006888 0.001689 0.004387 2.00258 7.70348 1.66802 -0.001526 -0.009369 0.030957 5.72800 0.84158 2.53904 0.005163 -0.013321 -0.017258 6.67070 2.59686 1.68494 0.004336 -0.011563 0.016402 5.73064 5.71084 2.54542 0.014529 0.012906 0.004302 6.72419 7.44694 1.66909 0.009788 -0.015271 0.025796 5.98835 2.24003 13.14885 -0.073386 -0.001163 0.032039 0.79480 0.15714 14.49727 -0.069691 -0.032290 -0.026724 7.49011 8.36732 16.28527 0.052211 -0.049154 -0.015326 1.43721 2.61578 15.78867 -0.004577 0.062926 -0.019453 1.10843 5.99279 15.41250 -0.139070 0.032376 -0.000436 7.77536 5.04377 18.00770 -0.489593 -0.042496 -0.199688 5.10204 5.69286 18.98596 -0.827897 0.299358 -3.296201 3.60608 6.55734 16.71357 0.456798 -1.168533 -1.765558 ----------------------------------------------------------------------------------- total drift: -0.007834 -0.021054 0.084007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.5669375094 eV energy without entropy= -845.5795978160 energy(sigma->0) = -845.57115761 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.989 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.103 7 0.602 0.911 0.458 1.972 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.993 0.510 2.132 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.626 0.991 0.520 2.136 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.132 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.615 0.918 0.442 1.975 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.600 0.896 0.436 1.932 29 0.622 0.951 0.470 2.043 30 0.620 0.952 0.474 2.046 31 0.592 0.824 0.368 1.784 32 1.238 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.236 2.979 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.234 2.987 0.006 4.227 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.236 3.007 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.239 2.985 0.006 4.230 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.949 0.006 4.197 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.946 0.007 4.194 77 1.231 3.005 0.005 4.241 78 1.243 2.970 0.007 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.965 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.243 2.922 0.006 4.170 93 1.231 3.007 0.005 4.242 94 1.234 2.973 0.008 4.215 95 1.226 2.963 0.004 4.193 96 1.246 2.977 0.010 4.234 97 1.244 2.952 0.011 4.206 98 1.246 2.955 0.011 4.212 99 1.245 2.963 0.011 4.219 100 1.242 2.941 0.010 4.192 101 1.254 2.867 0.008 4.129 102 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 0.147 0.006 0.000 0.154 111 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 0.157 115 0.151 0.006 0.000 0.157 116 0.130 0.003 0.000 0.133 117 0.131 0.005 0.000 0.136 -------------------------------------------------- tot 108.05 238.92 15.96 362.93 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1125.646 User time (sec): 858.456 System time (sec): 267.190 Elapsed time (sec): 1126.492 Maximum memory used (kb): 957456. Average memory used (kb): N/A Minor page faults: 392969 Major page faults: 0 Voluntary context switches: 35221