iterations/neb0_image08_iter4_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 20:32:31 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 35 1.64 78 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- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.319 0.597 0.615- 39 1.62 99 1.63 51 1.64 94 1.66 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 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 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 1.64 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 0.816 0.657 0.653- 92 1.64 97 1.64 82 1.66 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 1.66 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.545 0.216 0.653- 95 1.61 78 1.62 96 1.64 76 1.67 31 0.618 0.486 0.717- 100 1.59 95 1.62 92 1.63 101 2.00 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 0.307 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 0.354 0.441 0.595- 10 1.62 7 1.63 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 0.192 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 0.075 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 0.688 0.561- 14 1.61 10 1.64 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 0.372 0.943 0.592- 3 1.62 14 1.63 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 0.933 0.545 0.677- 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 1.64 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 0.915 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 0.395 0.148 0.663- 30 1.62 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 0.826 0.719 0.587- 28 1.66 24 1.66 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 0.675 0.570 0.661- 31 1.63 24 1.64 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.400 0.616 0.677- 117 1.14 10 1.66 95 0.568 0.333 0.700- 30 1.61 31 1.62 96 0.544 0.276 0.587- 110 0.98 30 1.64 97 0.831 0.782 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.161 0.650 0.623- 114 0.98 10 1.63 100 0.741 0.445 0.758- 115 0.95 31 1.59 101 0.503 0.593 0.772- 116 1.00 31 2.00 102 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 0.563- 96 0.98 111 0.081 0.018 0.619- 45 0.98 112 0.770 0.860 0.695- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.109 0.616 0.655- 99 0.98 115 0.818 0.501 0.767- 100 0.95 116 0.543 0.565 0.810- 101 1.00 117 0.368 0.693 0.711- 94 1.14 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 0.304172360 0.089270350 0.609324090 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.340974800 0.349822940 0.537061940 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.319254970 0.596943780 0.614696120 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340301870 0.840818220 0.538774120 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.812742510 0.121696530 0.616540040 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832744210 0.353609540 0.536149380 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.816467630 0.657356520 0.652536570 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.835646710 0.856250360 0.545098090 0.964563850 0.388417430 0.650605380 0.544949530 0.215576740 0.652604460 0.618465330 0.486249380 0.716969420 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.306562180 0.188224310 0.552810880 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354323880 0.440746740 0.595398680 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192378520 0.405990760 0.514429840 0.261885800 0.073200270 0.356510000 0.151050950 0.074840630 0.636937920 0.008559350 0.147641230 0.336342060 0.896081180 0.231034450 0.657639840 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.374832730 0.687976380 0.560517300 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.372388680 0.943157950 0.592034550 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181528350 0.867419060 0.519775020 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.932881640 0.544840170 0.677130300 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781529030 0.200265300 0.555811670 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.915466590 0.429863350 0.586303490 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700571540 0.436890620 0.514708320 0.753356380 0.100451130 0.360046030 0.668102760 0.095978510 0.651346240 0.502812360 0.188906410 0.338139770 0.394851270 0.148282400 0.663186690 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.825753040 0.719047970 0.586597090 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.885591360 0.978372680 0.593393270 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.688124330 0.908451030 0.519445110 0.770772090 0.624976230 0.359995680 0.674527790 0.570238200 0.661366550 0.514737690 0.684396840 0.334435130 0.400076400 0.615889600 0.676585940 0.568127980 0.333351350 0.699548390 0.544320890 0.275746970 0.587053210 0.830922370 0.781671470 0.699153370 0.120868480 0.365087320 0.672147610 0.161425330 0.649855750 0.622631450 0.741216000 0.445369020 0.758069860 0.503025200 0.592699620 0.771992630 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 0.613938910 0.232267340 0.562717690 0.081418690 0.017755590 0.618509600 0.769670420 0.859874730 0.695326840 0.146190720 0.267717660 0.673028090 0.109190280 0.616417430 0.655374510 0.817661710 0.501379920 0.766721220 0.542556520 0.565145600 0.809667660 0.367634220 0.692853800 0.710666250 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 0.30417236 0.08927035 0.60932409 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34097480 0.34982294 0.53706194 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31925497 0.59694378 0.61469612 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34030187 0.84081822 0.53877412 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81274251 0.12169653 0.61654004 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83274421 0.35360954 0.53614938 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81646763 0.65735652 0.65253657 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83564671 0.85625036 0.54509809 0.96456385 0.38841743 0.65060538 0.54494953 0.21557674 0.65260446 0.61846533 0.48624938 0.71696942 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30656218 0.18822431 0.55281088 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35432388 0.44074674 0.59539868 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19237852 0.40599076 0.51442984 0.26188580 0.07320027 0.35651000 0.15105095 0.07484063 0.63693792 0.00855935 0.14764123 0.33634206 0.89608118 0.23103445 0.65763984 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37483273 0.68797638 0.56051730 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37238868 0.94315795 0.59203455 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18152835 0.86741906 0.51977502 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.93288164 0.54484017 0.67713030 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78152903 0.20026530 0.55581167 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91546659 0.42986335 0.58630349 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70057154 0.43689062 0.51470832 0.75335638 0.10045113 0.36004603 0.66810276 0.09597851 0.65134624 0.50281236 0.18890641 0.33813977 0.39485127 0.14828240 0.66318669 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82575304 0.71904797 0.58659709 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88559136 0.97837268 0.59339327 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68812433 0.90845103 0.51944511 0.77077209 0.62497623 0.35999568 0.67452779 0.57023820 0.66136655 0.51473769 0.68439684 0.33443513 0.40007640 0.61588960 0.67658594 0.56812798 0.33335135 0.69954839 0.54432089 0.27574697 0.58705321 0.83092237 0.78167147 0.69915337 0.12086848 0.36508732 0.67214761 0.16142533 0.64985575 0.62263145 0.74121600 0.44536902 0.75806986 0.50302520 0.59269962 0.77199263 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 0.61393891 0.23226734 0.56271769 0.08141869 0.01775559 0.61850960 0.76967042 0.85987473 0.69532684 0.14619072 0.26771766 0.67302809 0.10919028 0.61641743 0.65537451 0.81766171 0.50137992 0.76672122 0.54255652 0.56514560 0.80966766 0.36763422 0.69285380 0.71066625 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.96395281 0.86987886 14.27504980 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.32256756 3.40878667 12.58211527 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.11092259 5.81681121 14.40090400 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31601032 8.19320180 12.62222768 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.91962310 1.18584993 14.44410276 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11452606 3.44568451 12.56073611 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.95592186 6.40549228 15.28741795 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.14280895 8.34357751 12.77038362 9.39901881 3.78486373 15.24217465 5.31016260 2.10064874 15.28900846 6.02652408 4.73816956 16.79693014 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.98723998 1.83411791 12.95107640 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45264527 4.29477727 13.94880975 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87459786 3.95610388 12.05189767 2.55189904 0.71328685 8.35220220 1.47188879 0.72927105 14.92197777 0.08340505 1.43866339 7.87971415 8.73170176 2.25127361 15.40697573 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.65249007 6.70386200 13.13161994 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.62867446 9.19043288 13.86999599 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76887033 8.45240889 12.17712284 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.09029722 5.30909697 15.86359199 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61546896 1.95144917 13.02137795 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.92059940 4.18872604 13.73573055 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82659327 4.25720201 12.05842181 7.34094564 0.97882796 8.43504318 6.51020709 0.93524531 15.25953128 4.89956454 1.84076451 7.92183033 3.84755713 1.44491116 15.53692555 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.04640186 7.00663352 13.74260891 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.62948560 9.53357647 13.90182764 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70530367 8.85223754 12.16939381 7.51064989 6.08996838 8.43386359 6.57281463 5.55658350 15.49428390 5.01576877 6.66898182 7.83503921 3.89847247 6.00142535 15.85083889 5.53602084 3.24828223 16.38879583 5.30403693 2.68696671 13.75329475 8.09677347 7.61685694 16.37954142 1.17778115 3.55752767 15.74685912 1.57298007 6.33240238 14.58681037 7.22264589 4.33981825 17.75981810 4.90163852 5.77545476 18.08599630 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 5.98241720 2.26328729 13.18316997 0.79336977 0.17301615 14.49024499 7.49991487 8.37889453 16.28989470 1.42452916 2.60872655 15.76748672 1.06398503 6.00656869 15.35390430 7.96755735 4.88560638 17.96249939 5.28684435 5.50695957 18.96863484 3.58234548 6.75138914 16.64926149 -------------------------------------------------------------------------------------------------------- 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 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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) : 0.4231507E+04 (-0.2385594E+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 = 46126.73348150 -Hartree energ DENC = -76242.80454295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.34367973 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02099577 eigenvalues EBANDS = -1924.84690669 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.50662375 eV energy without entropy = 4231.48562798 energy(sigma->0) = 4231.49962516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.4655564E+04 (-0.4555648E+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 = 46126.73348150 -Hartree energ DENC = -76242.80454295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.34367973 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01318687 eigenvalues EBANDS = -6580.40328418 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.05756263 eV energy without entropy = -424.07074951 energy(sigma->0) = -424.06195826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5170076E+03 (-0.5146916E+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 = 46126.73348150 -Hartree energ DENC = -76242.80454295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.34367973 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01162626 eigenvalues EBANDS = -7097.40934633 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.06518540 eV energy without entropy = -941.07681166 energy(sigma->0) = -941.06906082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1247309E+02 (-0.1242599E+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 = 46126.73348150 -Hartree energ DENC = -76242.80454295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.34367973 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -7109.88240685 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.53827635 eV energy without entropy = -953.54987218 energy(sigma->0) = -953.54214163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4121980E+00 (-0.4116548E+00) number of electron 560.0000423 magnetization augmentation part 51.8508506 magnetization Broyden mixing: rms(total) = 0.81197E+01 rms(broyden)= 0.81141E+01 rms(prec ) = 0.84321E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -76242.80454295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.34367973 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -7110.29460486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.95047436 eV energy without entropy = -953.96207019 energy(sigma->0) = -953.95433964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080228E+03 (-0.4710736E+02) number of electron 560.0000351 magnetization augmentation part 42.1746221 magnetization Broyden mixing: rms(total) = 0.37659E+01 rms(broyden)= 0.37635E+01 rms(prec ) = 0.37988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 1.1317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -77556.12348698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.14180552 PAW double counting = 45857.72769303 -45461.04240467 entropy T*S EENTRO = 0.01159607 eigenvalues EBANDS = -5749.09350576 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.92765029 eV energy without entropy = -845.93924636 energy(sigma->0) = -845.93151565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4946676E+00 (-0.1438790E+01) number of electron 560.0000349 magnetization augmentation part 41.5192714 magnetization Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01 rms(prec ) = 0.14902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 1.2746 1.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -77767.89272511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.99729451 PAW double counting = 65404.84937623 -65007.77518217 entropy T*S EENTRO = 0.01159597 eigenvalues EBANDS = -5548.07399466 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.43298274 eV energy without entropy = -845.44457871 energy(sigma->0) = -845.43684806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3545193E+00 (-0.9370004E-01) number of electron 560.0000351 magnetization augmentation part 41.7192383 magnetization Broyden mixing: rms(total) = 0.59899E+00 rms(broyden)= 0.59897E+00 rms(prec ) = 0.61684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5608 1.0855 1.0855 2.5114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -77872.48582768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.99647196 PAW double counting = 75395.12950569 -74998.11753045 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -5447.06333145 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.07846347 eV energy without entropy = -845.09005944 energy(sigma->0) = -845.08232879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6570096E-01 (-0.4298490E-01) number of electron 560.0000350 magnetization augmentation part 41.6497772 magnetization Broyden mixing: rms(total) = 0.89396E-01 rms(broyden)= 0.89350E-01 rms(prec ) = 0.10179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4825 2.5121 1.3567 1.0305 1.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78005.83917802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.87487973 PAW double counting = 83303.42492390 -82906.95225113 entropy T*S EENTRO = 0.01159593 eigenvalues EBANDS = -5318.98338541 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01276251 eV energy without entropy = -845.02435844 energy(sigma->0) = -845.01662782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.4170600E-02 (-0.6354030E-02) number of electron 560.0000350 magnetization augmentation part 41.6117898 magnetization Broyden mixing: rms(total) = 0.57810E-01 rms(broyden)= 0.57782E-01 rms(prec ) = 0.68752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 2.5532 1.7017 1.0252 1.0252 0.7290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78031.05565274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.36918710 PAW double counting = 82810.24898923 -82413.73956198 entropy T*S EENTRO = 0.01159595 eigenvalues EBANDS = -5294.29380196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00859191 eV energy without entropy = -845.02018787 energy(sigma->0) = -845.01245723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6519442E-02 (-0.8494962E-03) number of electron 560.0000350 magnetization augmentation part 41.6210110 magnetization Broyden mixing: rms(total) = 0.30473E-01 rms(broyden)= 0.30468E-01 rms(prec ) = 0.42353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.5227 2.2389 1.0166 1.0166 1.0016 1.0016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78047.92025005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.54634471 PAW double counting = 82574.54529420 -82177.94466759 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -5277.69104219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00207247 eV energy without entropy = -845.01366843 energy(sigma->0) = -845.00593779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.5168955E-02 (-0.5718242E-03) number of electron 560.0000350 magnetization augmentation part 41.6210212 magnetization Broyden mixing: rms(total) = 0.12245E-01 rms(broyden)= 0.12235E-01 rms(prec ) = 0.24184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 3.0295 2.5120 1.1626 1.1626 0.9145 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78067.69784420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.68947330 PAW double counting = 82290.56307218 -81893.89934181 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -5258.11451143 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.99690352 eV energy without entropy = -845.00849948 energy(sigma->0) = -845.00076884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.3658244E-03 (-0.4884939E-03) number of electron 560.0000350 magnetization augmentation part 41.6260111 magnetization Broyden mixing: rms(total) = 0.14019E-01 rms(broyden)= 0.14011E-01 rms(prec ) = 0.19096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5178 3.0546 2.5429 1.4115 1.1203 1.1203 1.0469 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78087.55572330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.79304883 PAW double counting = 82175.18840945 -81778.47007713 entropy T*S EENTRO = 0.01159597 eigenvalues EBANDS = -5238.41444399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.99653769 eV energy without entropy = -845.00813367 energy(sigma->0) = -845.00040302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3808363E-02 (-0.3494196E-03) number of electron 560.0000350 magnetization augmentation part 41.6239767 magnetization Broyden mixing: rms(total) = 0.85001E-02 rms(broyden)= 0.84889E-02 rms(prec ) = 0.12046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 3.2549 2.5491 1.7507 1.0583 1.0583 1.0503 0.9455 0.9455 0.8316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78098.17629601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.82341668 PAW double counting = 82257.43775732 -81860.73090946 entropy T*S EENTRO = 0.01159598 eigenvalues EBANDS = -5227.81656306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00034606 eV energy without entropy = -845.01194204 energy(sigma->0) = -845.00421138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3160654E-02 (-0.5750040E-04) number of electron 560.0000350 magnetization augmentation part 41.6226662 magnetization Broyden mixing: rms(total) = 0.45632E-02 rms(broyden)= 0.45606E-02 rms(prec ) = 0.71551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7382 5.0378 2.7879 2.4676 1.0916 1.0916 1.0837 1.0837 0.8772 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78105.63348313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85058535 PAW double counting = 82294.34300463 -81897.63764512 entropy T*S EENTRO = 0.01159599 eigenvalues EBANDS = -5220.38821691 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00350671 eV energy without entropy = -845.01510270 energy(sigma->0) = -845.00737204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3841564E-02 (-0.7916395E-04) number of electron 560.0000350 magnetization augmentation part 41.6215630 magnetization Broyden mixing: rms(total) = 0.34652E-02 rms(broyden)= 0.34619E-02 rms(prec ) = 0.41943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7677 5.8482 2.8176 2.4923 1.0850 1.0850 1.2497 1.0064 1.0064 1.1030 0.8525 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78114.01389449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86891607 PAW double counting = 82340.24742570 -81943.54588127 entropy T*S EENTRO = 0.01159600 eigenvalues EBANDS = -5212.02616277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00734828 eV energy without entropy = -845.01894428 energy(sigma->0) = -845.01121361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1330428E-02 (-0.2579890E-04) number of electron 560.0000350 magnetization augmentation part 41.6213312 magnetization Broyden mixing: rms(total) = 0.26212E-02 rms(broyden)= 0.26195E-02 rms(prec ) = 0.30789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7111 6.1111 2.8242 2.4774 1.6341 1.1019 1.1019 1.0122 1.0122 0.9853 0.9853 0.8272 0.4608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78115.27096257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86729983 PAW double counting = 82329.64402135 -81932.94277567 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5210.76851014 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00867870 eV energy without entropy = -845.02027471 energy(sigma->0) = -845.01254404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.7753299E-03 (-0.3839026E-05) number of electron 560.0000350 magnetization augmentation part 41.6215940 magnetization Broyden mixing: rms(total) = 0.16212E-02 rms(broyden)= 0.16208E-02 rms(prec ) = 0.19760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8062 6.8138 2.9549 2.5488 2.2609 0.9668 0.9668 1.0969 1.0969 1.0180 1.0180 0.9758 0.8817 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78115.68356080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86268756 PAW double counting = 82316.84409137 -81920.14188169 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5210.35303897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00945403 eV energy without entropy = -845.02105004 energy(sigma->0) = -845.01331937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.6895517E-03 (-0.3479356E-05) number of electron 560.0000350 magnetization augmentation part 41.6219344 magnetization Broyden mixing: rms(total) = 0.73346E-03 rms(broyden)= 0.73282E-03 rms(prec ) = 0.91832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8772 7.6331 3.6218 2.6528 2.4474 1.3586 1.0547 1.0547 1.0037 1.0037 0.9723 0.9379 0.9379 0.8009 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78116.08155251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85817344 PAW double counting = 82312.06586182 -81915.36314398 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5209.95173084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01014358 eV energy without entropy = -845.02173959 energy(sigma->0) = -845.01400892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.2105758E-03 (-0.2344821E-05) number of electron 560.0000350 magnetization augmentation part 41.6220731 magnetization Broyden mixing: rms(total) = 0.52598E-03 rms(broyden)= 0.52529E-03 rms(prec ) = 0.60368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8653 7.8800 3.8081 2.7086 2.4428 1.4303 1.1462 1.1462 0.9972 0.9972 1.0190 1.0190 0.9032 0.9032 0.7895 0.7895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78116.22264886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85743194 PAW double counting = 82311.60021820 -81914.89752013 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5209.81008381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01035416 eV energy without entropy = -845.02195017 energy(sigma->0) = -845.01421950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4922222E-04 (-0.8414382E-06) number of electron 560.0000350 magnetization augmentation part 41.6219316 magnetization Broyden mixing: rms(total) = 0.50194E-03 rms(broyden)= 0.50181E-03 rms(prec ) = 0.54459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8583 7.8468 3.9409 2.8098 2.4385 1.8716 1.0183 1.0183 1.1781 1.1781 0.9470 0.9470 1.0308 1.0308 0.8388 0.8388 0.7998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78116.22454843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85933167 PAW double counting = 82312.82534387 -81916.12254937 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5209.81022962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01040338 eV energy without entropy = -845.02199939 energy(sigma->0) = -845.01426872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2563408E-04 (-0.2461976E-06) number of electron 560.0000350 magnetization augmentation part 41.6219523 magnetization Broyden mixing: rms(total) = 0.33025E-03 rms(broyden)= 0.33021E-03 rms(prec ) = 0.35862E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8939 8.1190 4.4859 2.8869 2.4494 2.2260 1.0819 1.0819 1.0630 1.0630 1.0769 1.0769 1.1068 1.0095 0.9279 0.9279 0.8070 0.8070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78116.19701190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85946783 PAW double counting = 82313.61818480 -81916.91484236 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5209.83847587 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01042902 eV energy without entropy = -845.02202503 energy(sigma->0) = -845.01429435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1142683E-04 (-0.1686315E-06) number of electron 560.0000350 magnetization augmentation part 41.6219145 magnetization Broyden mixing: rms(total) = 0.15838E-03 rms(broyden)= 0.15828E-03 rms(prec ) = 0.17495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8765 8.0024 4.7180 2.9148 2.5090 2.2163 1.6949 1.0626 1.0626 1.1160 1.1160 1.0605 1.0605 0.9748 0.9748 0.9324 0.7897 0.7858 0.7858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78116.19749886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86013456 PAW double counting = 82314.27530916 -81917.57190631 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5209.83872750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01044044 eV energy without entropy = -845.02203645 energy(sigma->0) = -845.01430578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2595312E-05 (-0.7165794E-07) number of electron 560.0000350 magnetization augmentation part 41.6219145 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46126.73348150 -Hartree energ DENC = -78116.20175462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86040973 PAW double counting = 82314.07739192 -81917.37409502 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -5209.83464355 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.01044304 eV energy without entropy = -845.02203905 energy(sigma->0) = -845.01430838 -------------------------------------------------------------------------------------------------------- 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 -90.2054 2 -90.2476 3 -90.0866 4 -90.0016 5 -89.9667 6 -90.2209 7 -90.2359 8 -90.1137 9 -90.1987 10 -89.6257 11 -89.9781 12 -90.2760 13 -90.2092 14 -90.0273 15 -90.3431 16 -90.2268 17 -90.9616 18 -90.0156 19 -90.2467 20 -90.1910 21 -90.2647 22 -90.1430 23 -90.1303 24 -90.5401 25 -89.9967 26 -90.4120 27 -90.1875 28 -91.0778 29 -90.6389 30 -90.3854 31 -90.4250 32 -75.5127 33 -76.1715 34 -76.1252 35 -75.9019 36 -76.5279 37 -76.0072 38 -76.1217 39 -75.6443 40 -76.0856 41 -76.1284 42 -76.0927 43 -75.6501 44 -76.1154 45 -76.1847 46 -76.1213 47 -76.5006 48 -75.5403 49 -75.9160 50 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1.05408 8.74028 3.43899 0.003353 0.006096 0.051585 0.80825 8.54511 10.86511 0.281562 -0.107911 0.007969 3.45220 8.50379 5.35799 -0.013476 -0.030295 -0.003772 3.31601 8.19320 12.62223 -0.018578 0.034581 0.062787 6.03615 1.69686 9.06506 0.028036 -0.050106 -0.112132 8.42030 0.97298 7.22532 0.068936 -0.018604 -0.012505 7.91962 1.18585 14.44410 -0.011967 0.032785 0.043367 5.76205 3.60490 3.48479 0.045988 -0.012508 0.084790 5.79472 4.14746 10.80471 -0.252983 0.824018 -0.172885 8.20043 3.39586 5.38124 0.029003 0.035076 -0.000134 8.11453 3.44568 12.56074 -0.025003 -0.002916 0.025994 6.10805 6.62384 9.02796 -0.067396 -0.062221 0.193751 8.48264 5.90085 7.15209 0.044161 0.030556 0.098592 7.95592 6.40549 15.28742 0.107781 0.058688 0.001671 5.83325 8.48218 3.46283 0.040450 0.002282 0.088864 5.69748 9.02149 10.85720 0.324831 -0.657351 0.667603 8.29882 8.29484 5.30974 0.006789 0.007693 -0.013477 8.14281 8.34358 12.77038 0.003761 0.024412 0.019374 9.39902 3.78486 15.24217 0.034265 0.020778 -0.081518 5.31016 2.10065 15.28901 -0.086415 -0.134157 -0.099260 6.02652 4.73817 16.79693 -2.957876 2.264720 1.752760 0.64439 0.17696 2.42622 -0.012561 -0.005394 -0.012529 0.74100 0.30869 10.27768 -0.129321 0.036052 -0.131583 2.88448 2.37469 6.29324 -0.001266 0.030606 -0.006321 2.98724 1.83412 12.95108 0.010954 -0.007163 -0.022690 1.45151 2.64674 2.52576 0.005108 0.029501 -0.020663 1.46876 2.72366 9.72716 -0.021888 -0.153676 -0.123364 4.02164 4.79926 6.28100 0.019322 -0.094824 -0.044761 3.45265 4.29478 13.94881 0.041615 0.218915 0.173954 4.47974 3.03892 4.31776 0.041490 -0.019618 -0.032586 4.31661 3.68215 11.26569 -0.462586 -0.667626 1.314547 2.11706 4.27240 4.55941 -0.053084 0.020661 -0.022963 1.87460 3.95610 12.05190 -0.002028 0.022261 -0.041506 2.55190 0.71329 8.35220 0.045208 -0.002936 -0.056773 1.47189 0.72927 14.92198 -0.004745 0.005875 0.011959 0.08341 1.43866 7.87971 -0.046899 0.022317 -0.072195 8.73170 2.25127 15.40698 -0.026476 0.058566 0.039884 0.44175 5.09899 2.57529 -0.010399 -0.001218 -0.005820 0.63773 5.16482 10.10864 -0.220337 0.136554 -0.408537 2.95125 7.26048 6.28911 -0.016537 0.068124 -0.047692 3.65249 6.70386 13.13162 0.025047 -0.099169 0.024508 1.56248 7.45987 2.50371 0.003197 -0.014350 -0.015654 1.35048 7.61258 9.66019 -0.030684 0.088470 -0.001116 4.05657 9.69745 6.29069 0.020863 -0.049074 -0.020148 3.62867 9.19043 13.87000 0.004931 0.003865 -0.021259 4.59099 7.91576 4.35308 0.036596 0.002580 -0.014349 4.23281 8.50859 11.33557 0.419548 0.251783 -0.490145 2.22236 9.13945 4.50719 -0.039748 0.021983 -0.016973 1.76887 8.45241 12.17712 -0.022809 0.006885 -0.033243 2.64685 5.65476 8.40204 0.063833 0.023211 -0.099919 0.22681 6.28753 7.66557 -0.026639 0.055636 -0.100510 9.09030 5.30910 15.86359 0.017920 -0.059809 0.122612 5.38392 9.65427 2.45359 0.011255 -0.012806 -0.021942 5.55520 0.81078 10.34841 0.096941 -0.031319 0.188216 7.91224 1.92803 6.01403 -0.026604 0.043204 -0.001517 7.61547 1.95145 13.02138 0.021930 -0.003520 -0.016900 6.28554 2.33641 2.54176 -0.010181 0.012535 -0.020324 6.36658 3.19261 9.61539 0.072618 -0.073964 0.137107 8.51294 4.36385 6.64820 -0.006028 -0.109324 -0.075991 8.92060 4.18873 13.73573 -0.020586 -0.008425 -0.059178 9.44878 3.23774 4.36018 0.076636 -0.025903 -0.040277 9.16950 3.21020 11.41731 1.144260 -0.297304 -1.815742 6.92645 3.97821 4.56292 -0.068762 0.018024 -0.028713 6.82659 4.25720 12.05842 -0.011854 0.014710 -0.034289 7.34095 0.97883 8.43504 -0.069050 0.023322 0.032975 6.51021 0.93525 15.25953 0.026241 -0.010018 0.008691 4.89956 1.84076 7.92183 0.041035 0.008034 0.035181 3.84756 1.44491 15.53693 -0.091880 -0.079168 -0.014943 5.34721 4.79373 2.48188 -0.005929 0.007290 -0.044138 5.67529 5.67096 10.26805 -0.168254 0.062888 -0.364763 7.99725 6.80777 5.89551 -0.032759 0.053331 -0.037230 8.04640 7.00663 13.74261 -0.012454 0.013400 -0.082846 6.32564 7.19929 2.52386 0.005374 0.003522 -0.018685 6.26555 8.12359 9.63228 0.002436 0.090710 -0.106201 8.61515 9.23336 6.60173 0.012182 -0.050434 -0.024976 8.62949 9.53358 13.90183 -0.002121 0.001291 -0.014218 9.54610 8.16156 4.28925 0.080370 -0.022037 -0.026746 9.07397 8.10290 11.39116 -0.819884 0.223638 1.776266 7.02883 8.89158 4.49465 -0.080926 0.049006 -0.045944 6.70530 8.85224 12.16939 -0.009285 -0.000950 -0.032404 7.51065 6.08997 8.43386 -0.000288 -0.015877 -0.051332 6.57281 5.55658 15.49428 -0.413710 0.249327 -0.328490 5.01577 6.66898 7.83504 -0.023137 0.016104 -0.091042 3.89847 6.00143 15.85084 -1.188858 2.633542 2.243603 5.53602 3.24828 16.38880 -0.528073 0.097631 -0.069978 5.30404 2.68697 13.75329 0.016919 0.048512 -0.081492 8.09677 7.61686 16.37954 0.021912 0.041399 0.029164 1.17778 3.55753 15.74686 0.031412 -0.016492 0.008873 1.57298 6.33240 14.58681 -0.139922 0.008420 -0.131356 7.22265 4.33982 17.75982 0.783162 -1.221628 1.219007 4.90164 5.77545 18.08600 2.345414 -2.173891 -1.347553 0.95210 1.12076 2.52247 0.001961 -0.017633 -0.005505 1.89314 2.93082 1.70904 0.007392 -0.015874 0.008267 0.88183 5.99330 2.57623 0.008382 0.004710 -0.000087 1.99364 7.70856 1.66965 -0.000074 -0.011313 0.022894 5.71907 0.84666 2.54068 0.004061 -0.013847 -0.020573 6.66177 2.60193 1.68657 0.002871 -0.011688 0.012421 5.72170 5.71592 2.54705 0.013875 0.015118 -0.000732 6.71525 7.45201 1.67072 0.007224 -0.016051 0.018125 5.98242 2.26329 13.18317 0.020712 -0.015050 -0.011637 0.79337 0.17302 14.49024 0.008873 -0.002839 0.001423 7.49991 8.37889 16.28989 -0.004045 -0.006115 0.022568 1.42453 2.60873 15.76749 0.016848 -0.005630 -0.000187 1.06399 6.00657 15.35390 -0.005436 0.018260 0.018952 7.96756 4.88561 17.96250 0.875170 0.855991 0.236509 5.28684 5.50696 18.96863 -0.320728 0.279806 -0.928482 3.58235 6.75139 16.64926 1.324106 -3.281497 -3.352518 ----------------------------------------------------------------------------------- total drift: 0.014332 -0.012980 0.053804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.0104430386 eV energy without entropy= -845.0220390495 energy(sigma->0) = -845.01430838 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.974 0.489 2.091 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.975 0.508 2.102 14 0.627 0.999 0.527 2.153 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 2.131 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.940 0.465 2.024 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.599 0.892 0.433 1.925 29 0.622 0.951 0.468 2.041 30 0.627 0.981 0.501 2.110 31 0.616 0.908 0.436 1.960 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 4.228 35 1.235 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 2.995 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 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 2.989 0.006 4.235 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.241 2.953 0.006 4.200 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.999 0.007 4.247 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 2.972 0.007 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.968 0.004 4.201 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 4.189 87 1.229 3.009 0.004 4.242 88 1.237 2.959 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.239 2.978 0.006 4.224 93 1.231 3.007 0.005 4.242 94 1.244 2.885 0.007 4.135 95 1.230 3.007 0.005 4.241 96 1.247 2.981 0.011 4.238 97 1.243 2.956 0.011 4.210 98 1.247 2.955 0.011 4.214 99 1.243 2.964 0.010 4.218 100 1.241 3.005 0.011 4.258 101 1.264 2.817 0.009 4.090 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.160 0.007 0.001 0.167 116 0.151 0.005 0.000 0.156 117 0.112 0.003 0.000 0.114 -------------------------------------------------- tot 108.12 239.13 16.07 363.32 total amount of memory used by VASP MPI-rank0 426141. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12075. 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): 1064.758 User time (sec): 871.983 System time (sec): 192.776 Elapsed time (sec): 1065.106 Maximum memory used (kb): 943364. Average memory used (kb): N/A Minor page faults: 301271 Major page faults: 0 Voluntary context switches: 22566