./iterations/neb0_image08_iter11_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 22:52:54 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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.350 0.537- 43 1.64 35 1.65 39 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.321 0.598 0.617- 39 1.63 99 1.64 94 1.65 51 1.65 11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63 15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.595 0.426 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 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.67 62 1.68 25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 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 0.545 0.215 0.652- 95 1.62 78 1.63 96 1.65 76 1.67 31 0.602 0.498 0.720- 95 1.69 92 1.71 100 1.71 101 1.73 32 0.066 0.018 0.104- 102 1.00 11 1.61 33 0.076 0.032 0.439- 12 1.62 1 1.63 34 0.296 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.188 0.553- 3 1.64 7 1.65 36 0.149 0.272 0.108- 103 0.97 4 1.67 37 0.151 0.280 0.415- 1 1.62 5 1.62 38 0.413 0.493 0.268- 9 1.62 6 1.63 39 0.355 0.442 0.596- 10 1.63 7 1.65 40 0.460 0.312 0.184- 6 1.63 18 1.63 41 0.443 0.378 0.481- 19 1.62 7 1.67 42 0.217 0.438 0.195- 6 1.63 4 1.63 43 0.193 0.406 0.514- 5 1.60 7 1.64 44 0.262 0.073 0.357- 1 1.63 2 1.63 45 0.151 0.074 0.637- 111 0.98 3 1.63 46 0.009 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.68 48 0.045 0.523 0.110- 104 1.00 4 1.61 49 0.065 0.530 0.431- 5 1.63 8 1.63 50 0.303 0.745 0.268- 9 1.63 13 1.63 51 0.375 0.687 0.561- 14 1.62 10 1.65 52 0.160 0.766 0.107- 105 0.97 11 1.67 53 0.139 0.781 0.412- 12 1.62 8 1.62 54 0.416 0.995 0.269- 2 1.63 13 1.63 55 0.373 0.943 0.592- 3 1.62 14 1.62 56 0.471 0.812 0.186- 13 1.63 25 1.63 57 0.434 0.873 0.484- 14 1.61 26 1.62 58 0.228 0.938 0.192- 13 1.62 11 1.63 59 0.182 0.867 0.520- 12 1.63 14 1.63 60 0.272 0.580 0.359- 8 1.63 9 1.63 61 0.023 0.645 0.327- 23 1.62 8 1.62 62 0.932 0.544 0.678- 29 1.67 24 1.68 63 0.553 0.991 0.105- 106 1.00 25 1.61 64 0.570 0.083 0.442- 26 1.62 15 1.63 65 0.812 0.198 0.257- 16 1.62 20 1.62 66 0.782 0.200 0.556- 21 1.64 17 1.65 67 0.645 0.240 0.108- 107 0.97 18 1.67 68 0.653 0.328 0.410- 15 1.63 19 1.63 69 0.874 0.448 0.284- 23 1.62 20 1.62 70 0.916 0.430 0.586- 21 1.61 29 1.63 71 0.970 0.332 0.186- 20 1.62 4 1.62 72 0.941 0.329 0.487- 21 1.57 5 1.63 73 0.711 0.408 0.195- 20 1.62 18 1.63 74 0.701 0.437 0.515- 21 1.60 19 1.63 75 0.753 0.100 0.360- 15 1.62 16 1.62 76 0.668 0.096 0.651- 17 1.65 30 1.67 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.63 3 1.64 79 0.549 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.821 0.699 0.252- 23 1.62 27 1.63 82 0.827 0.719 0.586- 28 1.65 24 1.67 83 0.649 0.739 0.108- 109 0.97 25 1.66 84 0.643 0.834 0.411- 26 1.62 22 1.62 85 0.884 0.948 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.68 89 0.721 0.912 0.192- 27 1.62 25 1.63 90 0.688 0.908 0.519- 28 1.64 26 1.66 91 0.771 0.625 0.360- 22 1.61 23 1.62 92 0.671 0.572 0.660- 24 1.65 31 1.71 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.396 0.623 0.679- 117 0.91 10 1.65 95 0.565 0.336 0.699- 30 1.62 31 1.69 96 0.544 0.275 0.586- 110 0.98 30 1.65 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.63 99 0.161 0.649 0.623- 114 0.98 10 1.64 100 0.738 0.446 0.761- 115 0.97 31 1.71 101 0.508 0.586 0.770- 116 0.92 31 1.73 102 0.098 0.115 0.108- 32 1.00 103 0.194 0.301 0.073- 36 0.97 104 0.090 0.615 0.110- 48 1.00 105 0.205 0.791 0.071- 52 0.97 106 0.587 0.087 0.108- 63 1.00 107 0.684 0.267 0.072- 67 0.97 108 0.587 0.587 0.109- 79 1.00 109 0.689 0.765 0.071- 83 0.97 110 0.614 0.232 0.562- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.769 0.860 0.695- 97 0.97 113 0.147 0.268 0.673- 98 0.98 114 0.110 0.616 0.656- 99 0.98 115 0.815 0.507 0.767- 100 0.97 116 0.537 0.570 0.807- 101 0.92 117 0.371 0.680 0.708- 94 0.91 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) 0.122708210 0.131003010 0.386224280 0.368377360 0.124901560 0.307360020 0.304032470 0.089253150 0.609336950 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341126610 0.349604750 0.537120250 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.320725160 0.598181090 0.616523400 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340500460 0.840926910 0.538870380 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812834340 0.121974710 0.616693060 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832837310 0.353501290 0.536204810 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816550570 0.657012500 0.652470040 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835991800 0.856357960 0.545109530 0.964439680 0.388319650 0.650543100 0.544597470 0.215458900 0.652266970 0.602306160 0.498167640 0.719870620 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306095220 0.188115530 0.552711340 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354896910 0.442302460 0.595996510 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192853580 0.406205980 0.514289140 0.261885800 0.073200270 0.356510000 0.151129240 0.074463060 0.637011670 0.008559350 0.147641230 0.336342060 0.896064710 0.231189360 0.657746800 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.375225900 0.687196140 0.561048940 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372736530 0.943276410 0.591948870 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181845190 0.867127070 0.519707200 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.932049510 0.544006760 0.677515780 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781899310 0.200238690 0.555791290 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916013400 0.429701650 0.586145430 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700850900 0.436850900 0.514594180 0.753356380 0.100451130 0.360046030 0.668176810 0.096056300 0.651305300 0.502812360 0.188906410 0.338139770 0.394073690 0.147893690 0.663023750 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.826653100 0.719001160 0.586308270 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885673550 0.978324300 0.593376460 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688388690 0.908270110 0.519338980 0.770772090 0.624976230 0.359995680 0.671105780 0.572285210 0.660244520 0.514737690 0.684396840 0.334435130 0.396028960 0.623099640 0.678574730 0.565096960 0.336482620 0.699046910 0.544049810 0.275181630 0.586413820 0.830888850 0.781692450 0.699197170 0.121166260 0.365140600 0.672288540 0.161286860 0.649355450 0.622783650 0.738252410 0.446357100 0.760706900 0.508038780 0.586394620 0.770355780 0.097708310 0.115016470 0.107670390 0.194281350 0.300771950 0.072949800 0.090496510 0.615055630 0.109965350 0.204595300 0.791082100 0.071268450 0.586913040 0.086887250 0.108447700 0.683656500 0.267020260 0.071990670 0.587183350 0.586589550 0.108719710 0.689145210 0.764754320 0.071313980 0.614112130 0.231681790 0.562383700 0.081481820 0.017366330 0.618579470 0.769444860 0.859575130 0.695304360 0.146533270 0.267874240 0.673231380 0.110220900 0.616150540 0.655979970 0.814902200 0.507058280 0.767428280 0.536669000 0.570425500 0.807255510 0.370568570 0.680376560 0.707639710 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) 0.12270821 0.13100301 0.38622428 0.36837736 0.12490156 0.30736002 0.30403247 0.08925315 0.60933695 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34112661 0.34960475 0.53712025 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.32072516 0.59818109 0.61652340 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34050046 0.84092691 0.53887038 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81283434 0.12197471 0.61669306 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83283731 0.35350129 0.53620481 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81655057 0.65701250 0.65247004 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83599180 0.85635796 0.54510953 0.96443968 0.38831965 0.65054310 0.54459747 0.21545890 0.65226697 0.60230616 0.49816764 0.71987062 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30609522 0.18811553 0.55271134 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35489691 0.44230246 0.59599651 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19285358 0.40620598 0.51428914 0.26188580 0.07320027 0.35651000 0.15112924 0.07446306 0.63701167 0.00855935 0.14764123 0.33634206 0.89606471 0.23118936 0.65774680 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37522590 0.68719614 0.56104894 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37273653 0.94327641 0.59194887 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18184519 0.86712707 0.51970720 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93204951 0.54400676 0.67751578 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78189931 0.20023869 0.55579129 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91601340 0.42970165 0.58614543 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70085090 0.43685090 0.51459418 0.75335638 0.10045113 0.36004603 0.66817681 0.09605630 0.65130530 0.50281236 0.18890641 0.33813977 0.39407369 0.14789369 0.66302375 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82665310 0.71900116 0.58630827 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88567355 0.97832430 0.59337646 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68838869 0.90827011 0.51933898 0.77077209 0.62497623 0.35999568 0.67110578 0.57228521 0.66024452 0.51473769 0.68439684 0.33443513 0.39602896 0.62309964 0.67857473 0.56509696 0.33648262 0.69904691 0.54404981 0.27518163 0.58641382 0.83088885 0.78169245 0.69919717 0.12116626 0.36514060 0.67228854 0.16128686 0.64935545 0.62278365 0.73825241 0.44635710 0.76070690 0.50803878 0.58639462 0.77035578 0.09770831 0.11501647 0.10767039 0.19428135 0.30077195 0.07294980 0.09049651 0.61505563 0.10996535 0.20459530 0.79108210 0.07126845 0.58691304 0.08688725 0.10844770 0.68365650 0.26702026 0.07199067 0.58718335 0.58658955 0.10871971 0.68914521 0.76475432 0.07131398 0.61411213 0.23168179 0.56238370 0.08148182 0.01736633 0.61857947 0.76944486 0.85957513 0.69530436 0.14653327 0.26787424 0.67323138 0.11022090 0.61615054 0.65597997 0.81490220 0.50705828 0.76742828 0.53666900 0.57042550 0.80725551 0.37056857 0.68037656 0.70763971 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96258968 0.86971125 14.27535108 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32404685 3.40666056 12.58348134 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.12524859 5.82886796 14.44371293 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31794544 8.19426091 12.62448282 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.92051792 1.18856061 14.44768767 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11543326 3.44462969 12.56203470 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95673005 6.40214004 15.28585931 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14617162 8.34462600 12.77065163 9.39780886 3.78391093 15.24071557 5.30673202 2.09950047 15.28110185 5.86906396 4.85430490 16.86489853 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98268977 1.83305792 12.94874441 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45822906 4.30993671 13.96281552 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87922700 3.95820106 12.04860140 2.55189904 0.71328685 8.35220220 1.47265168 0.72559188 14.92370556 0.08340505 1.43866339 7.87971415 8.73154127 2.25278310 15.40948155 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65632124 6.69625909 13.14407503 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63206402 9.19158719 13.86798870 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.77195772 8.44956365 12.17553398 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.08218868 5.30097595 15.87262289 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61907708 1.95118987 13.02090049 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92592769 4.18715038 13.73202757 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82931544 4.25681496 12.05574778 7.34094564 0.97882796 8.43504318 6.51092865 0.93600333 15.25857215 4.89956454 1.84076451 7.92183033 3.83998014 1.44112344 15.53310825 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.05517234 7.00617738 13.73584253 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.63028649 9.53310504 13.90143382 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70787968 8.85047460 12.16690743 7.51064989 6.08996838 8.43386359 6.53946947 5.57653022 15.46799734 5.01576877 6.66898182 7.83503921 3.85903292 6.07168228 15.89743163 5.50648561 3.27879432 16.37704731 5.30139544 2.68145786 13.73831532 8.09644684 7.61706137 16.38056756 1.18068281 3.55804685 15.75016078 1.57163078 6.32752730 14.59037606 7.19376772 4.34944642 17.82159783 4.95049244 5.71401682 18.04764870 0.95210104 1.12075729 2.52246744 1.89313964 2.93081813 1.70904457 0.88182695 5.99329888 2.57623303 1.99364207 7.70855713 1.66965444 5.71906847 0.84665717 2.54067801 6.66176771 2.60193086 1.68657438 5.72170246 5.71591628 2.54705058 6.71525145 7.45201082 1.67072110 5.98410511 2.25758150 13.17534536 0.79398493 0.16922308 14.49188188 7.49771694 8.37597513 16.28936805 1.42786707 2.61025231 15.77224934 1.07402772 6.00396803 15.36808882 7.94066781 4.94093814 17.97906417 5.22947447 5.55840861 18.91212377 3.61093873 6.62980692 16.57835668 -------------------------------------------------------------------------------------------------------- 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 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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 1347 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) : 0.4232606E+04 (-0.2385918E+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 = 46044.66864609 -Hartree energ DENC = -76156.79228996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.60115630 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02337361 eigenvalues EBANDS = -1927.95484984 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.60595261 eV energy without entropy = 4232.58257900 energy(sigma->0) = 4232.59816140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4658681E+04 (-0.4559442E+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 = 46044.66864609 -Hartree energ DENC = -76156.79228996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.60115630 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02196357 eigenvalues EBANDS = -6586.63467964 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.07528723 eV energy without entropy = -426.09725080 energy(sigma->0) = -426.08260842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5161795E+03 (-0.5139164E+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 = 46044.66864609 -Hartree energ DENC = -76156.79228996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.60115630 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01908487 eigenvalues EBANDS = -7102.81128552 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.25477181 eV energy without entropy = -942.27385668 energy(sigma->0) = -942.26113344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1237825E+02 (-0.1233283E+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 = 46044.66864609 -Hartree energ DENC = -76156.79228996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.60115630 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01990538 eigenvalues EBANDS = -7115.19035514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.63302092 eV energy without entropy = -954.65292630 energy(sigma->0) = -954.63965605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4067749E+00 (-0.4062338E+00) number of electron 560.0000437 magnetization augmentation part 51.9063440 magnetization Broyden mixing: rms(total) = 0.81022E+01 rms(broyden)= 0.80965E+01 rms(prec ) = 0.84154E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -76156.79228996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.60115630 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01965495 eigenvalues EBANDS = -7115.59687957 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.03979579 eV energy without entropy = -955.05945074 energy(sigma->0) = -955.04634744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1082069E+03 (-0.4715129E+02) number of electron 560.0000367 magnetization augmentation part 42.2437300 magnetization Broyden mixing: rms(total) = 0.37519E+01 rms(broyden)= 0.37496E+01 rms(prec ) = 0.37849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 1.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -77473.94818098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.49988062 PAW double counting = 45754.20965498 -45357.54110388 entropy T*S EENTRO = 0.01198861 eigenvalues EBANDS = -5750.45093188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83287545 eV energy without entropy = -846.84486406 energy(sigma->0) = -846.83687165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4709330E+00 (-0.1439525E+01) number of electron 560.0000364 magnetization augmentation part 41.5674323 magnetization Broyden mixing: rms(total) = 0.14582E+01 rms(broyden)= 0.14580E+01 rms(prec ) = 0.14869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 1.2732 1.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -77689.25819530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.49206251 PAW double counting = 65169.27715195 -64772.25296003 entropy T*S EENTRO = 0.01170170 eigenvalues EBANDS = -5546.01752032 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36194240 eV energy without entropy = -846.37364410 energy(sigma->0) = -846.36584297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3634517E+00 (-0.9318563E-01) number of electron 560.0000366 magnetization augmentation part 41.7761976 magnetization Broyden mixing: rms(total) = 0.59992E+00 rms(broyden)= 0.59990E+00 rms(prec ) = 0.61818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0851 1.0851 2.5088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -77795.42358406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.42919184 PAW double counting = 74992.79614390 -74595.82226384 entropy T*S EENTRO = 0.01186527 eigenvalues EBANDS = -5443.37566095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.99849075 eV energy without entropy = -846.01035603 energy(sigma->0) = -846.00244584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7747140E-01 (-0.4298534E-01) number of electron 560.0000366 magnetization augmentation part 41.7044045 magnetization Broyden mixing: rms(total) = 0.87214E-01 rms(broyden)= 0.87170E-01 rms(prec ) = 0.10064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 2.5163 1.0377 1.0377 1.4172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -77933.02823771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37456006 PAW double counting = 82845.08987254 -82448.67847534 entropy T*S EENTRO = 0.01187632 eigenvalues EBANDS = -5311.07643232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92101936 eV energy without entropy = -845.93289568 energy(sigma->0) = -845.92497813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6550515E-02 (-0.6812993E-02) number of electron 560.0000366 magnetization augmentation part 41.6617420 magnetization Broyden mixing: rms(total) = 0.56502E-01 rms(broyden)= 0.56472E-01 rms(prec ) = 0.68148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 2.5559 1.6951 1.0267 1.0267 0.6978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -77961.74628032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.92624217 PAW double counting = 82353.06627051 -81956.61733780 entropy T*S EENTRO = 0.01189378 eigenvalues EBANDS = -5282.94107427 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91446884 eV energy without entropy = -845.92636262 energy(sigma->0) = -845.91843343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.7439377E-02 (-0.6979768E-03) number of electron 560.0000366 magnetization augmentation part 41.6748582 magnetization Broyden mixing: rms(total) = 0.30769E-01 rms(broyden)= 0.30765E-01 rms(prec ) = 0.43488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 2.4764 2.3324 1.0226 1.0226 1.0364 1.0364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -77977.72814005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06263365 PAW double counting = 82140.86682343 -81744.32744946 entropy T*S EENTRO = 0.01208941 eigenvalues EBANDS = -5267.17880353 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90702946 eV energy without entropy = -845.91911888 energy(sigma->0) = -845.91105927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6957567E-02 (-0.7653041E-03) number of electron 560.0000366 magnetization augmentation part 41.6757640 magnetization Broyden mixing: rms(total) = 0.12825E-01 rms(broyden)= 0.12811E-01 rms(prec ) = 0.24506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 2.9905 2.5075 1.1624 1.1624 0.9222 0.9463 0.9463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78001.66518035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21904150 PAW double counting = 81818.36365989 -81421.75167693 entropy T*S EENTRO = 0.01271476 eigenvalues EBANDS = -5243.46444785 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90007190 eV energy without entropy = -845.91278665 energy(sigma->0) = -845.90431015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.7225600E-03 (-0.5661148E-03) number of electron 560.0000366 magnetization augmentation part 41.6810595 magnetization Broyden mixing: rms(total) = 0.15006E-01 rms(broyden)= 0.14997E-01 rms(prec ) = 0.20308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 3.1878 2.5394 1.1696 1.1696 1.2177 1.1376 0.9223 0.8648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78020.67732668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31383756 PAW double counting = 81742.84029581 -81346.17967640 entropy T*S EENTRO = 0.01377351 eigenvalues EBANDS = -5224.59607022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.89934934 eV energy without entropy = -845.91312285 energy(sigma->0) = -845.90394051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3263087E-02 (-0.3918503E-03) number of electron 560.0000366 magnetization augmentation part 41.6783436 magnetization Broyden mixing: rms(total) = 0.10232E-01 rms(broyden)= 0.10215E-01 rms(prec ) = 0.13802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6362 3.5704 2.4082 2.4082 1.1821 1.1821 0.9213 1.0216 1.0160 1.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78032.92245071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35397895 PAW double counting = 81800.46328493 -81403.80712897 entropy T*S EENTRO = 0.01534632 eigenvalues EBANDS = -5212.39146003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90261242 eV energy without entropy = -845.91795875 energy(sigma->0) = -845.90772787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) :-0.4483702E-02 (-0.2100593E-03) number of electron 560.0000366 magnetization augmentation part 41.6777382 magnetization Broyden mixing: rms(total) = 0.10823E-01 rms(broyden)= 0.10754E-01 rms(prec ) = 0.13425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 3.5820 2.4131 2.4131 1.1822 1.1822 1.0159 1.0159 0.9236 1.0180 0.0370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78045.53454519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38434263 PAW double counting = 81899.90462384 -81503.25449730 entropy T*S EENTRO = 0.02045742 eigenvalues EBANDS = -5199.81329462 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90709613 eV energy without entropy = -845.92755355 energy(sigma->0) = -845.91391527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1369110E-03 (-0.1080226E-03) number of electron 560.0000366 magnetization augmentation part 41.6773026 magnetization Broyden mixing: rms(total) = 0.11877E-01 rms(broyden)= 0.11865E-01 rms(prec ) = 0.14693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 3.5821 2.4127 2.4127 1.1825 1.1825 1.0159 1.0159 1.0183 0.9235 0.0261 0.0261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78046.05474880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38518663 PAW double counting = 81899.30501601 -81502.65524216 entropy T*S EENTRO = 0.02145167 eigenvalues EBANDS = -5199.29471346 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90723304 eV energy without entropy = -845.92868470 energy(sigma->0) = -845.91438359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) : 0.1727850E-04 (-0.2345343E-05) number of electron 560.0000366 magnetization augmentation part 41.6772058 magnetization Broyden mixing: rms(total) = 0.11717E-01 rms(broyden)= 0.11716E-01 rms(prec ) = 0.14500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 3.6617 2.4523 2.4523 1.1451 1.1451 1.0414 1.0414 1.0671 0.8805 0.6196 0.4786 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78046.04270032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38546119 PAW double counting = 81899.62139758 -81502.97209242 entropy T*S EENTRO = 0.02133778 eigenvalues EBANDS = -5199.30643665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90721576 eV energy without entropy = -845.92855354 energy(sigma->0) = -845.91432835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.6470582E-03 (-0.7981104E-05) number of electron 560.0000366 magnetization augmentation part 41.6759080 magnetization Broyden mixing: rms(total) = 0.11265E-01 rms(broyden)= 0.11258E-01 rms(prec ) = 0.13277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 5.1131 2.7724 2.4579 1.1123 1.0089 1.0089 1.1108 1.1108 0.9712 0.9712 0.7934 0.6878 0.6878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78046.65611669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39241543 PAW double counting = 81890.91356646 -81494.26891230 entropy T*S EENTRO = 0.01962303 eigenvalues EBANDS = -5198.69425583 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90786282 eV energy without entropy = -845.92748585 energy(sigma->0) = -845.91440383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.2249849E-02 (-0.6291354E-04) number of electron 560.0000366 magnetization augmentation part 41.6742555 magnetization Broyden mixing: rms(total) = 0.15349E-01 rms(broyden)= 0.15326E-01 rms(prec ) = 0.16076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5403 5.5225 1.2551 2.7834 2.4916 0.9014 0.9014 1.1314 1.1314 1.1089 1.1089 1.0405 0.8047 0.6916 0.6916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78049.43020754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40148147 PAW double counting = 81872.68146428 -81476.04200961 entropy T*S EENTRO = 0.01612265 eigenvalues EBANDS = -5195.92278099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91011267 eV energy without entropy = -845.92623532 energy(sigma->0) = -845.91548688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3876 total energy-change (2. order) :-0.1005027E-02 (-0.4971045E-04) number of electron 560.0000366 magnetization augmentation part 41.6742652 magnetization Broyden mixing: rms(total) = 0.16642E-01 rms(broyden)= 0.16633E-01 rms(prec ) = 0.17217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 5.5566 2.7918 2.4884 1.2208 0.9086 0.9086 1.1198 1.1198 1.1156 1.1156 1.0493 0.8021 0.6962 0.6962 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78048.98415673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39809258 PAW double counting = 81868.20217299 -81471.56188477 entropy T*S EENTRO = 0.01417545 eigenvalues EBANDS = -5196.36533430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91111769 eV energy without entropy = -845.92529315 energy(sigma->0) = -845.91584284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.8795634E-04 (-0.2211169E-04) number of electron 560.0000366 magnetization augmentation part 41.6744853 magnetization Broyden mixing: rms(total) = 0.15883E-01 rms(broyden)= 0.15882E-01 rms(prec ) = 0.16483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 5.5516 2.7933 2.4906 1.2261 0.8984 0.8984 1.1194 1.1194 1.1210 1.1210 1.0334 0.7975 0.6986 0.6986 0.2141 0.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78048.95896240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39798173 PAW double counting = 81868.16528899 -81471.52497074 entropy T*S EENTRO = 0.01414316 eigenvalues EBANDS = -5196.39050347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91120565 eV energy without entropy = -845.92534881 energy(sigma->0) = -845.91592004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4615826E-04 (-0.2323221E-06) number of electron 560.0000366 magnetization augmentation part 41.6744665 magnetization Broyden mixing: rms(total) = 0.15809E-01 rms(broyden)= 0.15809E-01 rms(prec ) = 0.16410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 5.6709 1.3113 2.7748 2.4972 0.9841 0.9841 1.0857 1.0857 1.1265 1.1265 0.9064 0.9064 1.0031 0.8078 0.6938 0.6938 0.0721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78048.93331624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39803751 PAW double counting = 81869.43163709 -81472.79123089 entropy T*S EENTRO = 0.01408334 eigenvalues EBANDS = -5196.41627970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91125181 eV energy without entropy = -845.92533515 energy(sigma->0) = -845.91594625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3687 total energy-change (2. order) :-0.4300457E-03 (-0.1727353E-04) number of electron 560.0000366 magnetization augmentation part 41.6746104 magnetization Broyden mixing: rms(total) = 0.13891E-01 rms(broyden)= 0.13890E-01 rms(prec ) = 0.14511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5037 5.5360 2.3024 2.3024 1.3790 2.7643 2.5037 1.0233 1.0233 1.0713 1.0713 1.0877 1.0877 0.9294 0.8571 0.7716 0.6421 0.6421 0.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78048.37273014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.39552372 PAW double counting = 81876.31698193 -81479.67304139 entropy T*S EENTRO = 0.01316672 eigenvalues EBANDS = -5196.97739978 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91168185 eV energy without entropy = -845.92484857 energy(sigma->0) = -845.91607076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 4749 total energy-change (2. order) :-0.2131204E-02 (-0.3124473E-03) number of electron 560.0000366 magnetization augmentation part 41.6755884 magnetization Broyden mixing: rms(total) = 0.16345E-01 rms(broyden)= 0.16341E-01 rms(prec ) = 0.17734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 5.7882 2.7490 2.5131 2.1735 2.1735 1.3270 1.3270 1.0596 1.0596 0.9571 0.9571 1.0985 1.0985 0.9336 0.9336 0.8652 0.6526 0.6526 0.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78045.72602750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38131427 PAW double counting = 81895.34054607 -81498.68587861 entropy T*S EENTRO = 0.01177466 eigenvalues EBANDS = -5199.62135903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91381306 eV energy without entropy = -845.92558772 energy(sigma->0) = -845.91773795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.4287266E-03 (-0.1392171E-03) number of electron 560.0000366 magnetization augmentation part 41.6763924 magnetization Broyden mixing: rms(total) = 0.14803E-01 rms(broyden)= 0.14802E-01 rms(prec ) = 0.15940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 5.8446 1.7688 1.5157 2.7791 2.5050 2.0770 2.0770 1.0637 1.0637 1.1042 1.1042 0.9426 0.9426 0.9371 0.9371 0.8591 0.6522 0.6522 0.0716 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78046.78883762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.37921243 PAW double counting = 81899.46419654 -81502.80799028 entropy T*S EENTRO = 0.01200493 eigenvalues EBANDS = -5198.55778740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91338433 eV energy without entropy = -845.92538926 energy(sigma->0) = -845.91738597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3723 total energy-change (2. order) : 0.2444105E-03 (-0.3743813E-04) number of electron 560.0000366 magnetization augmentation part 41.6763640 magnetization Broyden mixing: rms(total) = 0.12292E-01 rms(broyden)= 0.12292E-01 rms(prec ) = 0.13243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 5.8818 1.8188 2.8031 1.4899 2.5016 1.9345 1.9345 1.0848 1.0848 1.1124 1.1124 0.9037 0.9037 0.9503 0.9503 0.8659 0.6514 0.6514 0.4711 0.4711 0.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78047.27069905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38023071 PAW double counting = 81898.12417276 -81501.46884506 entropy T*S EENTRO = 0.01217892 eigenvalues EBANDS = -5198.07599529 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91313992 eV energy without entropy = -845.92531884 energy(sigma->0) = -845.91719956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.8186238E-05 (-0.1202708E-04) number of electron 560.0000366 magnetization augmentation part 41.6760957 magnetization Broyden mixing: rms(total) = 0.11237E-01 rms(broyden)= 0.11237E-01 rms(prec ) = 0.12214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 5.9407 2.2927 2.8114 2.5002 1.4444 2.0202 2.0202 1.0838 1.0838 1.1099 1.1099 0.9175 0.9175 0.9359 0.9359 0.8718 0.6525 0.6525 0.6065 0.6065 0.0716 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78047.32109127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38189646 PAW double counting = 81894.15016625 -81497.49641116 entropy T*S EENTRO = 0.01218314 eigenvalues EBANDS = -5198.02569223 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91313173 eV energy without entropy = -845.92531487 energy(sigma->0) = -845.91719278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.1599271E-03 (-0.1064558E-04) number of electron 560.0000366 magnetization augmentation part 41.6761772 magnetization Broyden mixing: rms(total) = 0.91260E-02 rms(broyden)= 0.91257E-02 rms(prec ) = 0.99653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 6.6630 3.6587 1.4254 2.9170 2.4932 2.3512 2.3512 0.9444 0.9444 1.0644 1.0644 0.9656 0.9656 1.0948 1.0948 0.9934 0.9934 0.8434 0.6430 0.6430 0.5848 0.5462 0.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78048.08915701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38264057 PAW double counting = 81897.24696270 -81500.59326204 entropy T*S EENTRO = 0.01254862 eigenvalues EBANDS = -5197.25852173 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91297181 eV energy without entropy = -845.92552042 energy(sigma->0) = -845.91715468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4686 total energy-change (2. order) : 0.1180452E-03 (-0.1709755E-03) number of electron 560.0000366 magnetization augmentation part 41.6760418 magnetization Broyden mixing: rms(total) = 0.73476E-02 rms(broyden)= 0.73249E-02 rms(prec ) = 0.81412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 7.0217 4.0070 3.1036 1.4240 2.4860 2.0413 2.0413 1.0918 1.0918 1.0445 1.0445 1.2276 1.0846 1.0518 1.0518 0.7631 0.7631 0.8378 0.7727 0.7727 0.6386 0.6386 0.4415 0.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78050.93931532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38552520 PAW double counting = 81895.96730397 -81499.31620700 entropy T*S EENTRO = 0.01575586 eigenvalues EBANDS = -5194.41173355 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91285376 eV energy without entropy = -845.92860962 energy(sigma->0) = -845.91810571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.1177307E-03 (-0.1833432E-03) number of electron 560.0000366 magnetization augmentation part 41.6759105 magnetization Broyden mixing: rms(total) = 0.95687E-02 rms(broyden)= 0.95456E-02 rms(prec ) = 0.10791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 7.0669 4.2403 3.1410 1.4234 2.4865 1.9383 1.9383 1.1303 1.1303 1.0462 1.0462 1.3145 1.0517 1.0517 1.0548 0.7385 0.7385 0.8312 0.7453 0.7453 0.6333 0.6333 0.4489 0.0716 0.1977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78051.81111291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38673610 PAW double counting = 81882.96531545 -81486.31823368 entropy T*S EENTRO = 0.01823236 eigenvalues EBANDS = -5193.53949044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91273603 eV energy without entropy = -845.93096839 energy(sigma->0) = -845.91881349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1332583E-03 (-0.2858140E-04) number of electron 560.0000366 magnetization augmentation part 41.6759048 magnetization Broyden mixing: rms(total) = 0.11696E-01 rms(broyden)= 0.11689E-01 rms(prec ) = 0.13198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 7.0682 4.2551 3.1418 1.4234 2.4868 1.9323 1.9323 1.1303 1.1303 1.0475 1.0475 1.3220 1.0528 1.0528 1.0550 0.7357 0.7357 0.8276 0.7463 0.7463 0.6330 0.6330 0.4493 0.0716 0.0208 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78052.11400823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38755908 PAW double counting = 81879.89672733 -81483.25081328 entropy T*S EENTRO = 0.01942250 eigenvalues EBANDS = -5193.23730726 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91260277 eV energy without entropy = -845.93202527 energy(sigma->0) = -845.91907694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 2310 total energy-change (2. order) : 0.9103227E-05 (-0.1883868E-05) number of electron 560.0000366 magnetization augmentation part 41.6759048 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46044.66864609 -Hartree energ DENC = -78052.05575909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38736791 PAW double counting = 81880.67674794 -81484.03055953 entropy T*S EENTRO = 0.01918446 eigenvalues EBANDS = -5193.29539245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.91259367 eV energy without entropy = -845.93177813 energy(sigma->0) = -845.91898849 -------------------------------------------------------------------------------------------------------- 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 -90.1498 2 -90.2078 3 -90.0222 4 -89.9941 5 -89.8944 6 -90.1971 7 -90.2341 8 -90.0544 9 -90.1572 10 -89.8492 11 -89.9717 12 -90.2156 13 -90.1858 14 -89.9979 15 -90.2868 16 -90.1861 17 -90.8910 18 -90.0097 19 -90.1702 20 -90.1664 21 -90.1710 22 -90.0845 23 -90.0883 24 -90.4247 25 -89.9918 26 -90.3470 27 -90.1638 28 -90.9687 29 -90.5539 30 -90.3100 31 -90.6226 32 -75.5129 33 -76.1087 34 -76.0923 35 -75.8394 36 -76.5311 37 -75.9328 38 -76.0884 39 -75.5789 40 -76.0728 41 -76.0492 42 -76.0787 43 -75.5542 44 -76.0642 45 -76.1271 46 -76.0705 47 -76.4144 48 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7.1450 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.191 26.780 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002 26.780 37.375 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003 -0.002 -0.003 4.280 -0.000 0.000 7.983 -0.000 0.000 -0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.982 -0.000 -0.001 -0.001 0.000 -0.000 4.280 0.000 -0.000 7.983 -0.004 -0.005 7.983 -0.000 0.000 14.898 -0.001 0.000 -0.002 -0.003 -0.000 7.982 -0.000 -0.001 14.897 -0.001 -0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.897 total augmentation occupancy for first ion, spin component: 1 13.353 -7.075 0.200 0.009 0.072 -0.082 -0.006 -0.031 -7.075 3.880 -0.118 -0.004 -0.040 0.047 0.003 0.018 0.200 -0.118 5.978 0.057 -0.116 -1.967 -0.015 0.045 0.009 -0.004 0.057 6.437 0.021 -0.015 -2.146 -0.009 0.072 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5429661 -29.5496524 -43.0662032 7.3321378 -0.2865260 2.1553128 in kB -13.3554163 -21.2828900 -31.0180727 5.2809110 -0.2063680 1.5523460 external PRESSURE = -21.8854596 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.143E-01 -.184E-02 0.390E+02 -.797E+02 -.206E+03 -.426E+02 0.879E+02 0.216E+03 0.254E+01 -.617E+01 -.785E+01 0.677E-02 -.255E-02 0.214E-01 ----------------------------------------------------------------------------------------------- -.885E+02 -.880E+02 0.414E+02 0.661E-12 0.412E-12 -.239E-11 0.882E+02 0.881E+02 -.431E+02 0.317E+00 -.101E+00 0.178E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.010260 0.085823 0.197732 3.58959 1.21708 7.20073 -0.064441 -0.053074 0.047354 2.96259 0.86971 14.27535 -0.073650 -0.028262 -0.164755 0.92656 3.88259 3.51145 -0.010565 -0.030942 0.084515 0.85831 3.73111 10.84176 -0.123418 0.387390 -0.429791 3.37277 3.62283 5.36114 -0.002431 0.013082 0.032967 3.32405 3.40666 12.58348 0.012274 0.309469 0.373257 1.20356 6.15965 8.95365 -0.101061 -0.196373 0.312875 3.64701 6.09212 7.18926 -0.002896 0.003473 0.152867 3.12525 5.82887 14.44371 -0.351415 0.110953 -0.641470 1.05408 8.74028 3.43899 0.001411 0.008472 0.084341 0.80825 8.54511 10.86511 0.270608 -0.128359 0.012543 3.45220 8.50379 5.35799 -0.013849 -0.031130 0.027347 3.31795 8.19426 12.62448 0.041282 -0.293591 0.083228 6.03615 1.69686 9.06506 0.031014 -0.036813 -0.086495 8.42030 0.97298 7.22532 0.070736 -0.015288 0.016570 7.92052 1.18856 14.44769 0.071821 0.002111 -0.062461 5.76205 3.60490 3.48479 0.047579 -0.016746 0.118857 5.79472 4.14746 10.80471 -0.228892 0.821802 -0.140500 8.20043 3.39586 5.38124 0.030080 0.033045 0.031578 8.11543 3.44463 12.56203 -0.041726 0.032852 -0.038061 6.10805 6.62384 9.02796 -0.066543 -0.061808 0.224032 8.48264 5.90085 7.15209 0.049141 0.034315 0.130991 7.95673 6.40214 15.28586 -0.442087 -0.188022 0.086566 5.83325 8.48218 3.46283 0.041164 0.004102 0.124504 5.69748 9.02149 10.85720 0.376351 -0.665220 0.685776 8.29882 8.29484 5.30974 0.007328 0.003692 0.018528 8.14617 8.34463 12.77065 -0.043201 0.008355 0.002252 9.39781 3.78391 15.24072 0.000560 0.034980 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0.003225 -0.017659 0.63773 5.16482 10.10864 -0.221186 0.147668 -0.430538 2.95125 7.26048 6.28911 -0.017445 0.076270 -0.063893 3.65632 6.69626 13.14408 -0.013448 0.172247 0.281937 1.56248 7.45987 2.50371 0.006196 -0.019239 -0.028036 1.35048 7.61258 9.66019 -0.027765 0.088483 -0.015058 4.05657 9.69745 6.29069 0.020758 -0.056616 -0.035264 3.63206 9.19159 13.86799 -0.005194 0.036420 0.041997 4.59099 7.91576 4.35308 0.044451 0.003011 -0.031327 4.23281 8.50859 11.33557 0.398419 0.212950 -0.456214 2.22236 9.13945 4.50719 -0.046739 0.021729 -0.033234 1.77196 8.44956 12.17553 -0.037001 0.005432 -0.014764 2.64685 5.65476 8.40204 0.073053 0.023179 -0.114983 0.22681 6.28753 7.66557 -0.033446 0.057191 -0.118970 9.08219 5.30098 15.87262 -0.025387 0.003765 0.014736 5.38392 9.65427 2.45359 0.009777 -0.010947 -0.035019 5.55520 0.81078 10.34841 0.090227 -0.031259 0.182561 7.91224 1.92803 6.01403 -0.027866 0.049621 -0.016838 7.61908 1.95119 13.02090 0.006275 -0.060625 0.049685 6.28554 2.33641 2.54176 -0.010163 0.010058 -0.030655 6.36658 3.19261 9.61539 0.068355 -0.087988 0.113863 8.51294 4.36385 6.64820 -0.007450 -0.117660 -0.092013 8.92593 4.18715 13.73203 0.026183 0.029087 0.031084 9.44878 3.23774 4.36018 0.084450 -0.023673 -0.055919 9.16950 3.21020 11.41731 1.181606 -0.303170 -1.844160 6.92645 3.97821 4.56292 -0.077410 0.018845 -0.045571 6.82932 4.25681 12.05575 -0.022090 0.013115 -0.025867 7.34095 0.97883 8.43504 -0.062950 0.019477 0.019429 6.51093 0.93600 15.25857 -0.092978 0.037992 0.056252 4.89956 1.84076 7.92183 0.032496 0.005459 0.019780 3.83998 1.44112 15.53311 0.134304 -0.010527 0.069357 5.34721 4.79373 2.48188 -0.008053 0.012847 -0.058721 5.67529 5.67096 10.26805 -0.173608 0.073420 -0.379005 7.99725 6.80777 5.89551 -0.034583 0.060763 -0.054126 8.05517 7.00618 13.73584 0.019013 -0.057801 0.075627 6.32564 7.19929 2.52386 0.005553 -0.001418 -0.031742 6.26555 8.12359 9.63228 -0.003760 0.085236 -0.126026 8.61515 9.23336 6.60173 0.011359 -0.057646 -0.040706 8.63029 9.53311 13.90143 -0.023360 0.097701 0.045684 9.54610 8.16156 4.28925 0.088822 -0.020226 -0.042940 9.07397 8.10290 11.39116 -0.746167 0.243804 1.722845 7.02883 8.89158 4.49465 -0.089485 0.049084 -0.063023 6.70788 8.85047 12.16691 -0.032249 0.017259 -0.026369 7.51065 6.08997 8.43386 0.006427 -0.017810 -0.066672 6.53947 5.57653 15.46800 -0.797565 0.108550 1.021143 5.01577 6.66898 7.83504 -0.031297 0.015679 -0.107770 3.85903 6.07168 15.89743 1.452445 -2.647139 -3.100938 5.50649 3.27879 16.37705 -0.534255 0.981443 0.154422 5.30140 2.68146 13.73832 -0.062640 -0.018588 0.039204 8.09645 7.61706 16.38057 0.078232 -0.023934 0.037560 1.18068 3.55805 15.75016 -0.056377 0.039938 -0.027388 1.57163 6.32753 14.59038 0.065895 -0.070460 0.118242 7.19377 4.34945 17.82160 -0.737463 0.131764 -0.209617 4.95049 5.71402 18.04765 -0.417710 -0.244057 -4.200734 0.95210 1.12076 2.52247 0.001665 -0.018402 -0.002738 1.89314 2.93082 1.70904 0.006167 -0.016460 0.013301 0.88183 5.99330 2.57623 0.007350 0.002732 0.003824 1.99364 7.70856 1.66965 -0.001379 -0.009965 0.029285 5.71907 0.84666 2.54068 0.004712 -0.013634 -0.017536 6.66177 2.60193 1.68657 0.004279 -0.012181 0.016028 5.72170 5.71592 2.54705 0.014394 0.013845 0.003723 6.71525 7.45201 1.67072 0.009209 -0.015280 0.024162 5.98411 2.25758 13.17535 0.032011 -0.032673 -0.056831 0.79398 0.16922 14.49188 0.003219 0.011422 0.004835 7.49772 8.37598 16.28937 -0.015812 0.040596 -0.015036 1.42787 2.61025 15.77225 0.014339 -0.033801 -0.008243 1.07403 6.00397 15.36809 -0.067300 0.059162 -0.048217 7.94067 4.94094 17.97906 0.093436 0.339608 -0.030019 5.22947 5.55841 18.91212 1.178547 -0.669236 2.703703 3.61094 6.62981 16.57836 -1.041775 1.976396 2.358339 ----------------------------------------------------------------------------------- total drift: 0.006909 -0.008072 0.043404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9125936699 eV energy without entropy= -845.9317781336 energy(sigma->0) = -845.91898849 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.988 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.148 6 0.619 0.975 0.509 2.103 7 0.604 0.920 0.465 1.989 8 0.620 0.983 0.518 2.121 9 0.619 0.979 0.513 2.111 10 0.623 0.967 0.485 2.076 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.627 0.995 0.523 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.475 2.045 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.036 0.561 2.234 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.617 0.929 0.454 1.999 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.980 0.518 2.116 28 0.600 0.895 0.436 1.930 29 0.621 0.948 0.467 2.036 30 0.623 0.966 0.488 2.077 31 0.596 0.841 0.377 1.814 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.235 2.981 0.006 4.222 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.234 2.988 0.006 4.228 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.231 43 1.236 3.008 0.006 4.251 44 1.235 2.991 0.006 4.231 45 1.239 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.239 2.979 0.006 4.225 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 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.242 2.951 0.006 4.199 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 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.242 2.999 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 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 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.000 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.967 0.004 4.200 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 4.214 91 1.231 3.007 0.005 4.243 92 1.240 2.942 0.006 4.188 93 1.231 3.007 0.005 4.242 94 1.233 3.014 0.010 4.257 95 1.227 2.976 0.004 4.207 96 1.247 2.980 0.011 4.237 97 1.243 2.956 0.011 4.210 98 1.246 2.955 0.011 4.213 99 1.245 2.959 0.011 4.215 100 1.245 2.932 0.010 4.188 101 1.247 2.950 0.012 4.209 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.156 0.006 0.000 0.162 116 0.171 0.007 0.001 0.179 117 0.168 0.008 0.001 0.177 -------------------------------------------------- tot 108.13 239.12 15.98 363.24 total amount of memory used by VASP MPI-rank0 426144. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12078. 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): 1054.063 User time (sec): 841.271 System time (sec): 212.793 Elapsed time (sec): 1054.732 Maximum memory used (kb): 948236. Average memory used (kb): N/A Minor page faults: 320558 Major page faults: 0 Voluntary context switches: 26585