iterations/neb0_image08_iter47_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 2025.07.01 11:36:37 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 0.090 0.610- 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 0.342 0.351 0.537- 39 1.63 43 1.64 35 1.66 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 0.317 0.597 0.614- 94 1.62 39 1.62 51 1.63 99 1.64 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 0.842 0.539- 57 1.61 51 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 0.811 0.123 0.617- 66 1.65 47 1.65 76 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 0.812 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.69 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.223 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.608 0.495 0.721- 95 1.63 92 1.65 100 1.66 101 1.66 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 0.305 0.190 0.553- 3 1.64 7 1.66 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 0.442 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 0.193 0.407 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 0.232 0.658- 17 1.65 29 1.67 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 0.374 0.689 0.561- 14 1.61 10 1.63 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 0.945 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 0.181 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 0.925 0.541 0.678- 29 1.67 24 1.69 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 0.781 0.201 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 0.917 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 0.666 0.105 0.653- 17 1.65 30 1.68 77 0.503 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.149 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 0.824 0.718 0.587- 28 1.66 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 0.882 0.979 0.594- 17 1.66 28 1.72 87 0.980 0.838 0.183- 27 1.62 11 1.62 88 0.931 0.832 0.486- 12 1.63 28 1.69 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 0.666 0.581 0.665- 24 1.64 31 1.65 93 0.515 0.684 0.334- 22 1.62 9 1.62 94 0.402 0.615 0.673- 117 0.97 10 1.62 95 0.553 0.346 0.699- 30 1.62 31 1.63 96 0.542 0.277 0.586- 110 0.98 30 1.65 97 0.833 0.783 0.700- 112 0.97 24 1.64 98 0.120 0.367 0.672- 113 0.98 29 1.62 99 0.158 0.649 0.623- 114 0.98 10 1.64 100 0.736 0.452 0.764- 115 0.97 31 1.66 101 0.504 0.579 0.765- 116 0.97 31 1.66 102 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 0.613 0.231 0.563- 96 0.98 111 0.081 0.017 0.619- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.147 0.270 0.673- 98 0.98 114 0.109 0.617 0.657- 99 0.98 115 0.810 0.519 0.768- 100 0.97 116 0.536 0.573 0.804- 101 0.97 117 0.370 0.667 0.706- 94 0.97 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 0.303763820 0.089736010 0.609501640 0.095087420 0.398446480 0.149884770 0.088083260 0.382900580 0.462775670 0.346126680 0.371788480 0.228837960 0.341814400 0.350828280 0.537106260 0.123513520 0.632127470 0.382182410 0.374270200 0.625197460 0.306870530 0.316618770 0.597451310 0.614255600 0.108174080 0.896961160 0.146791780 0.082945370 0.876932690 0.463772410 0.354278110 0.872692210 0.228703300 0.340507790 0.841655920 0.538609220 0.619453500 0.174138420 0.386938210 0.864124340 0.099851340 0.308409650 0.811165690 0.123463720 0.617341910 0.591324000 0.369948790 0.148746830 0.594677060 0.425628210 0.461194030 0.841559710 0.348496770 0.229695660 0.832726380 0.354015270 0.536165620 0.626832200 0.679764250 0.385354210 0.870521790 0.605568120 0.305283710 0.812268970 0.657905830 0.653616450 0.598630590 0.870474400 0.147809220 0.584697250 0.925820420 0.463434500 0.851657300 0.851248390 0.226644050 0.834987100 0.856261720 0.545378230 0.963597220 0.388371870 0.650619330 0.541090720 0.222851030 0.652696160 0.608428270 0.495176630 0.720834840 0.066130040 0.018159820 0.103561910 0.076044610 0.031678540 0.438698210 0.296016230 0.243699780 0.268624250 0.304756350 0.189536890 0.553138840 0.148959930 0.271619060 0.107811100 0.150729670 0.279512670 0.415199250 0.412716250 0.492519190 0.268101670 0.354125060 0.442100850 0.595238780 0.459728000 0.311865900 0.184301580 0.442987220 0.377876510 0.480870870 0.217261260 0.438449830 0.194616580 0.192565180 0.406523800 0.514359300 0.261885800 0.073200270 0.356510000 0.150620710 0.074110810 0.637143610 0.008559350 0.147641230 0.336342060 0.896114670 0.231646780 0.658221350 0.045334420 0.523278400 0.109925120 0.065445830 0.530034350 0.431482710 0.302869110 0.745098970 0.268447790 0.373873400 0.689003510 0.560928910 0.160348100 0.765560370 0.106869640 0.138591090 0.781232660 0.412340780 0.416300640 0.995190500 0.268515350 0.373215400 0.945173330 0.591585860 0.471145720 0.812345780 0.185809180 0.434386930 0.873184210 0.483853580 0.228066920 0.937925540 0.192387240 0.181069150 0.866827350 0.519842270 0.271629630 0.580313010 0.358637480 0.023275980 0.645250800 0.327201400 0.925271850 0.541167610 0.678457000 0.552519190 0.990758500 0.104730600 0.570096510 0.083205720 0.441717140 0.811984560 0.197861670 0.256706140 0.781283310 0.200832500 0.556180320 0.645046160 0.239771430 0.108493720 0.653363360 0.327638500 0.410428400 0.873631380 0.447835650 0.283775420 0.916574120 0.429788940 0.586067810 0.969670490 0.332269280 0.186112200 0.941009910 0.329442710 0.487342570 0.710819450 0.408258950 0.194766300 0.700634540 0.437256380 0.514683310 0.753356380 0.100451130 0.360046030 0.666430320 0.104829210 0.652901940 0.502812360 0.188906410 0.338139770 0.393378830 0.149080850 0.663300670 0.548751600 0.491951550 0.105937890 0.582420420 0.581976160 0.438287040 0.820709270 0.698640310 0.251647190 0.824131460 0.718364850 0.587045250 0.649162050 0.738819110 0.107729870 0.642995080 0.833674090 0.411149580 0.884119760 0.947563390 0.281791850 0.882418080 0.978632350 0.594314250 0.979658240 0.837571410 0.183084820 0.931205900 0.831550840 0.486226350 0.721326350 0.912488240 0.191851980 0.687633790 0.908135700 0.519430730 0.770772090 0.624976230 0.359995680 0.665676510 0.580765460 0.664759430 0.514737690 0.684396840 0.334435130 0.401768200 0.615297630 0.673090000 0.552722380 0.346286030 0.698637570 0.542289470 0.276653190 0.585818480 0.832952150 0.783237810 0.699731890 0.120387910 0.366627120 0.672310640 0.158361350 0.649140990 0.623254760 0.736039660 0.452156070 0.764027120 0.504103240 0.579325870 0.764839770 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 0.612731950 0.230515940 0.562633140 0.081329440 0.016686120 0.618614230 0.769826430 0.859836870 0.695696200 0.146801900 0.269558580 0.673448730 0.108929890 0.617318430 0.656987270 0.809584260 0.518632980 0.767501180 0.536407710 0.572707250 0.803689780 0.369979770 0.667128250 0.705804060 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 0.30376382 0.08973601 0.60950164 0.09508742 0.39844648 0.14988477 0.08808326 0.38290058 0.46277567 0.34612668 0.37178848 0.22883796 0.34181440 0.35082828 0.53710626 0.12351352 0.63212747 0.38218241 0.37427020 0.62519746 0.30687053 0.31661877 0.59745131 0.61425560 0.10817408 0.89696116 0.14679178 0.08294537 0.87693269 0.46377241 0.35427811 0.87269221 0.22870330 0.34050779 0.84165592 0.53860922 0.61945350 0.17413842 0.38693821 0.86412434 0.09985134 0.30840965 0.81116569 0.12346372 0.61734191 0.59132400 0.36994879 0.14874683 0.59467706 0.42562821 0.46119403 0.84155971 0.34849677 0.22969566 0.83272638 0.35401527 0.53616562 0.62683220 0.67976425 0.38535421 0.87052179 0.60556812 0.30528371 0.81226897 0.65790583 0.65361645 0.59863059 0.87047440 0.14780922 0.58469725 0.92582042 0.46343450 0.85165730 0.85124839 0.22664405 0.83498710 0.85626172 0.54537823 0.96359722 0.38837187 0.65061933 0.54109072 0.22285103 0.65269616 0.60842827 0.49517663 0.72083484 0.06613004 0.01815982 0.10356191 0.07604461 0.03167854 0.43869821 0.29601623 0.24369978 0.26862425 0.30475635 0.18953689 0.55313884 0.14895993 0.27161906 0.10781110 0.15072967 0.27951267 0.41519925 0.41271625 0.49251919 0.26810167 0.35412506 0.44210085 0.59523878 0.45972800 0.31186590 0.18430158 0.44298722 0.37787651 0.48087087 0.21726126 0.43844983 0.19461658 0.19256518 0.40652380 0.51435930 0.26188580 0.07320027 0.35651000 0.15062071 0.07411081 0.63714361 0.00855935 0.14764123 0.33634206 0.89611467 0.23164678 0.65822135 0.04533442 0.52327840 0.10992512 0.06544583 0.53003435 0.43148271 0.30286911 0.74509897 0.26844779 0.37387340 0.68900351 0.56092891 0.16034810 0.76556037 0.10686964 0.13859109 0.78123266 0.41234078 0.41630064 0.99519050 0.26851535 0.37321540 0.94517333 0.59158586 0.47114572 0.81234578 0.18580918 0.43438693 0.87318421 0.48385358 0.22806692 0.93792554 0.19238724 0.18106915 0.86682735 0.51984227 0.27162963 0.58031301 0.35863748 0.02327598 0.64525080 0.32720140 0.92527185 0.54116761 0.67845700 0.55251919 0.99075850 0.10473060 0.57009651 0.08320572 0.44171714 0.81198456 0.19786167 0.25670614 0.78128331 0.20083250 0.55618032 0.64504616 0.23977143 0.10849372 0.65336336 0.32763850 0.41042840 0.87363138 0.44783565 0.28377542 0.91657412 0.42978894 0.58606781 0.96967049 0.33226928 0.18611220 0.94100991 0.32944271 0.48734257 0.71081945 0.40825895 0.19476630 0.70063454 0.43725638 0.51468331 0.75335638 0.10045113 0.36004603 0.66643032 0.10482921 0.65290194 0.50281236 0.18890641 0.33813977 0.39337883 0.14908085 0.66330067 0.54875160 0.49195155 0.10593789 0.58242042 0.58197616 0.43828704 0.82070927 0.69864031 0.25164719 0.82413146 0.71836485 0.58704525 0.64916205 0.73881911 0.10772987 0.64299508 0.83367409 0.41114958 0.88411976 0.94756339 0.28179185 0.88241808 0.97863235 0.59431425 0.97965824 0.83757141 0.18308482 0.93120590 0.83155084 0.48622635 0.72132635 0.91248824 0.19185198 0.68763379 0.90813570 0.51943073 0.77077209 0.62497623 0.35999568 0.66567651 0.58076546 0.66475943 0.51473769 0.68439684 0.33443513 0.40176820 0.61529763 0.67309000 0.55272238 0.34628603 0.69863757 0.54228947 0.27665319 0.58581848 0.83295215 0.78323781 0.69973189 0.12038791 0.36662712 0.67231064 0.15836135 0.64914099 0.62325476 0.73603966 0.45215607 0.76402712 0.50410324 0.57932587 0.76483977 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 0.61273195 0.23051594 0.56263314 0.08132944 0.01668612 0.61861423 0.76982643 0.85983687 0.69569620 0.14680190 0.26955858 0.67344873 0.10892989 0.61731843 0.65698727 0.80958426 0.51863298 0.76750118 0.53640771 0.57270725 0.80368978 0.36997977 0.66712825 0.70580406 position of ions in cartesian coordinates (Angst): 1.19570806 1.27653525 9.04833884 3.58958688 1.21708077 7.20073219 2.95997187 0.87441640 14.27920938 0.92656225 3.88259000 3.51145243 0.85831147 3.73110578 10.84176031 3.37276913 3.62282592 5.36114250 3.33074889 3.41858303 12.58315359 1.20355526 6.15965235 8.95364720 3.64700860 6.09212411 7.18926458 3.08523461 5.82175675 14.39058364 1.05408285 8.74027657 3.43899085 0.80824623 8.54511275 10.86511161 3.45219927 8.50379216 5.35798773 3.31801687 8.20136461 12.61836445 6.03615313 1.69686049 9.06506456 8.42030409 0.97298341 7.22532259 7.90425806 1.20307000 14.46288872 5.76205028 3.60489939 3.48479313 5.79472357 4.14745748 10.80470615 8.20042711 3.39586405 5.38123642 8.11435232 3.44963808 12.56111657 6.10805354 6.62384038 9.02795512 8.48264289 5.90084954 7.15208907 7.91500877 6.41084494 15.31271703 5.83324803 8.48218111 3.46282711 5.69747711 9.02149044 10.85719517 8.29882126 8.29483671 5.30974428 8.13638150 8.34368820 12.77694665 9.38959966 3.78441978 15.24250147 5.27256112 2.17153175 15.29115677 5.92871976 4.82515954 16.88748796 0.64439227 0.17695510 2.42621529 0.74100301 0.30868583 10.27768128 2.88447687 2.37468864 6.29324297 2.96964340 1.84690811 12.95875974 1.45151323 2.64674304 2.52576395 1.46875814 2.72366090 9.72715517 4.02163921 4.79926459 6.28100013 3.45070790 4.30797215 13.94506366 4.47973674 3.03892113 4.31775844 4.31660923 3.68214963 11.26568886 2.11706324 4.27239545 4.55941496 1.87641673 3.96129799 12.05024509 2.55189904 0.71328685 8.35220220 1.46769640 0.72215945 14.92679661 0.08340505 1.43866339 7.87971415 8.73202810 2.25724035 15.42059916 0.44175310 5.09899218 2.57529054 0.63772511 5.16482432 10.10863886 2.95125353 7.26048280 6.28910892 3.64314205 6.71387068 13.14126301 1.56248320 7.45986522 2.50370773 1.35047593 7.61258103 9.66018784 4.05656665 9.69745469 6.29069169 3.63673029 9.21007138 13.85948422 4.59099466 7.91575723 4.35307801 4.23280525 8.50858636 11.33556684 2.22235705 9.13944660 4.50718669 1.76439574 8.44664308 12.17869835 2.64684604 5.65475567 8.40204412 0.22680860 6.28753028 7.66556969 9.01614499 5.27331037 15.89467349 5.38392379 9.65426787 2.45359498 5.55520282 0.81078316 10.34840781 7.91223739 1.92802743 6.01402930 7.61307458 1.95697615 13.03001456 6.28553620 2.33640954 2.54175615 6.36658166 3.19261439 9.61538522 8.51294373 4.36385388 6.64819973 8.93139153 4.18800096 13.73020911 9.44877955 3.23773819 4.36017707 9.16950169 3.21019519 11.41730578 6.92645218 3.97820585 4.56292255 6.82720716 4.26076609 12.05783589 7.34094564 0.97882796 8.43504318 6.49391030 1.02148937 15.29597772 4.89956454 1.84076451 7.92183033 3.83320920 1.45269151 15.53959584 5.34721119 4.79373333 2.48187899 5.67529095 5.67096194 10.26804852 7.99725375 6.80777475 5.89550984 8.03060067 6.99997698 13.75310826 6.32564275 7.19928983 2.52386092 6.26554982 8.12358711 9.63228079 8.61514586 9.23336089 6.60172929 8.59856415 9.53610678 13.92340407 9.54610338 8.16156384 4.28925258 9.07396828 8.10289748 11.39115534 7.02883478 8.89157741 4.49464679 6.70052369 8.84916486 12.16905692 7.51064989 6.08996838 8.43386359 6.48656493 5.65916449 15.57377120 5.01576877 6.66898182 7.83503921 3.91495791 5.99565700 15.76893713 5.38590374 3.37432189 16.36745743 5.28424213 2.69579721 13.72436789 8.11655229 7.63211986 16.39309480 1.17309832 3.57253198 15.75067853 1.54312367 6.32543753 14.60141308 7.17220598 4.40595344 17.89938288 4.91214328 5.64513666 17.91842138 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 5.97065620 2.24622108 13.18118916 0.79250009 0.16259489 14.49269622 7.50143508 8.37852561 16.29854795 1.43048469 2.62666506 15.77734134 1.06144771 6.01534832 15.39168753 7.88884810 5.05372572 17.98077204 5.22692838 5.58064271 18.82858699 3.60520127 6.50071115 16.53535166 -------------------------------------------------------------------------------------------------------- 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) : 0.4237417E+04 (-0.2386403E+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 = 46089.26360379 -Hartree energ DENC = -76194.15039949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02352784 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00702266 eigenvalues EBANDS = -1930.77272772 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.41689816 eV energy without entropy = 4237.42392082 energy(sigma->0) = 4237.41923905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665552E+04 (-0.4566638E+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 = 46089.26360379 -Hartree energ DENC = -76194.15039949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02352784 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01028844 eigenvalues EBANDS = -6596.34173372 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.13479673 eV energy without entropy = -428.14508517 energy(sigma->0) = -428.13822621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5147633E+03 (-0.5125754E+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 = 46089.26360379 -Hartree energ DENC = -76194.15039949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02352784 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17411534 eigenvalues EBANDS = -7111.26885509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.89809120 eV energy without entropy = -943.07220654 energy(sigma->0) = -942.95612965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1227473E+02 (-0.1222854E+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 = 46089.26360379 -Hartree energ DENC = -76194.15039949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02352784 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17857871 eigenvalues EBANDS = -7123.54804809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.17282084 eV energy without entropy = -955.35139954 energy(sigma->0) = -955.23234707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4035034E+00 (-0.4029517E+00) number of electron 560.0000543 magnetization augmentation part 51.8907155 magnetization Broyden mixing: rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01 rms(prec ) = 0.84392E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -76194.15039949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.02352784 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.17824729 eigenvalues EBANDS = -7123.95122004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57632420 eV energy without entropy = -955.75457149 energy(sigma->0) = -955.63573997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.1080269E+03 (-0.4715257E+02) number of electron 560.0000454 magnetization augmentation part 42.2525837 magnetization Broyden mixing: rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01 rms(prec ) = 0.37972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 1.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -77518.93015454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.88669628 PAW double counting = 45904.25886859 -45507.63631401 entropy T*S EENTRO = 0.06416097 eigenvalues EBANDS = -5751.17347677 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.54944470 eV energy without entropy = -847.61360566 energy(sigma->0) = -847.57083168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5950724E+00 (-0.1479845E+01) number of electron 560.0000453 magnetization augmentation part 41.5665529 magnetization Broyden mixing: rms(total) = 0.14793E+01 rms(broyden)= 0.14790E+01 rms(prec ) = 0.15091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 1.2859 1.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -77736.61584742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.05278418 PAW double counting = 65518.61387032 -65121.67723769 entropy T*S EENTRO = 0.09894757 eigenvalues EBANDS = -5544.40766399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.95437226 eV energy without entropy = -847.05331982 energy(sigma->0) = -846.98735478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3118892E+00 (-0.1963988E+00) number of electron 560.0000458 magnetization augmentation part 41.7873806 magnetization Broyden mixing: rms(total) = 0.60582E+00 rms(broyden)= 0.60573E+00 rms(prec ) = 0.62528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 1.0722 1.0722 2.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -77848.60792150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.11038414 PAW double counting = 75909.89061029 -75512.97670997 entropy T*S EENTRO = 0.02494631 eigenvalues EBANDS = -5436.06456712 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64248308 eV energy without entropy = -846.66742939 energy(sigma->0) = -846.65079852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.8565643E-01 (-0.7753731E-01) number of electron 560.0000456 magnetization augmentation part 41.7101303 magnetization Broyden mixing: rms(total) = 0.14487E+00 rms(broyden)= 0.14468E+00 rms(prec ) = 0.15883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.4822 1.1279 1.1279 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -77968.75212355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19274638 PAW double counting = 82712.72744600 -82316.36724010 entropy T*S EENTRO = 0.03051316 eigenvalues EBANDS = -5320.36894333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.55682665 eV energy without entropy = -846.58733981 energy(sigma->0) = -846.56699770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.4491074E-01 (-0.1477357E-01) number of electron 560.0000454 magnetization augmentation part 41.6758586 magnetization Broyden mixing: rms(total) = 0.12436E+00 rms(broyden)= 0.12408E+00 rms(prec ) = 0.14189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 2.4907 1.2315 1.0776 0.7919 0.7919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -77999.89048888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.25734206 PAW double counting = 83243.45607786 -82847.11980919 entropy T*S EENTRO = 0.10192888 eigenvalues EBANDS = -5290.29774141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51191590 eV energy without entropy = -846.61384478 energy(sigma->0) = -846.54589220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.1674961E-01 (-0.6632002E-02) number of electron 560.0000458 magnetization augmentation part 41.6832190 magnetization Broyden mixing: rms(total) = 0.14316E+00 rms(broyden)= 0.14236E+00 rms(prec ) = 0.16660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 2.5042 1.3992 1.0172 0.8753 0.4892 0.4892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78004.05660116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35711654 PAW double counting = 83068.82827785 -82672.44383917 entropy T*S EENTRO = 0.12464731 eigenvalues EBANDS = -5286.28554244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49516629 eV energy without entropy = -846.61981360 energy(sigma->0) = -846.53671539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3894 total energy-change (2. order) : 0.9179592E-02 (-0.6747830E-02) number of electron 560.0000455 magnetization augmentation part 41.6737573 magnetization Broyden mixing: rms(total) = 0.97792E-01 rms(broyden)= 0.96967E-01 rms(prec ) = 0.10997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 2.5515 1.3321 1.0734 0.9369 0.9369 0.3855 0.3855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78015.66840647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.49813781 PAW double counting = 82967.14416394 -82570.73573061 entropy T*S EENTRO = 0.12942957 eigenvalues EBANDS = -5274.83435573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.48598670 eV energy without entropy = -846.61541627 energy(sigma->0) = -846.52912989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3660 total energy-change (2. order) : 0.1009207E-01 (-0.8419126E-02) number of electron 560.0000455 magnetization augmentation part 41.6781877 magnetization Broyden mixing: rms(total) = 0.58653E-01 rms(broyden)= 0.58342E-01 rms(prec ) = 0.75656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 2.5540 1.4998 1.0740 1.0740 1.0546 0.6723 0.3383 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78024.16067329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60691315 PAW double counting = 82913.55785764 -82517.11611737 entropy T*S EENTRO = 0.13287161 eigenvalues EBANDS = -5266.47752114 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47589463 eV energy without entropy = -846.60876624 energy(sigma->0) = -846.52018516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.5863679E-02 (-0.4602725E-02) number of electron 560.0000455 magnetization augmentation part 41.6774233 magnetization Broyden mixing: rms(total) = 0.48470E-01 rms(broyden)= 0.48176E-01 rms(prec ) = 0.60196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 2.5695 1.5960 1.1193 1.1193 1.0535 0.6577 0.4344 0.3444 0.3444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78033.67502506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.68641537 PAW double counting = 82745.28829283 -82348.81000671 entropy T*S EENTRO = 0.13610306 eigenvalues EBANDS = -5257.07658520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47003095 eV energy without entropy = -846.60613400 energy(sigma->0) = -846.51539863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.3747604E-02 (-0.1778290E-02) number of electron 560.0000456 magnetization augmentation part 41.6766551 magnetization Broyden mixing: rms(total) = 0.26995E-01 rms(broyden)= 0.26837E-01 rms(prec ) = 0.37126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 2.4821 2.4821 1.0449 1.0449 0.9683 0.9683 0.5069 0.5069 0.3235 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78041.32927128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74945153 PAW double counting = 82664.38599664 -82267.88578855 entropy T*S EENTRO = 0.13827481 eigenvalues EBANDS = -5249.50572128 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46628334 eV energy without entropy = -846.60455815 energy(sigma->0) = -846.51237494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) :-0.5204905E-03 (-0.1135788E-02) number of electron 560.0000455 magnetization augmentation part 41.6761139 magnetization Broyden mixing: rms(total) = 0.44146E-01 rms(broyden)= 0.43972E-01 rms(prec ) = 0.58675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 2.5774 2.3262 1.0926 1.0926 1.0363 1.0363 0.7290 0.3504 0.3504 0.3809 0.3809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78054.57979482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83367184 PAW double counting = 82474.54813617 -82078.00500623 entropy T*S EENTRO = 0.14232487 eigenvalues EBANDS = -5236.38691044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46680383 eV energy without entropy = -846.60912870 energy(sigma->0) = -846.51424546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.8415807E-03 (-0.2033379E-02) number of electron 560.0000456 magnetization augmentation part 41.6768723 magnetization Broyden mixing: rms(total) = 0.48279E-01 rms(broyden)= 0.47972E-01 rms(prec ) = 0.57675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 2.5705 2.5705 1.2656 1.2656 1.0632 1.0632 0.8429 0.5400 0.5400 0.3353 0.3353 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78060.20381001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85507509 PAW double counting = 82484.57949482 -82088.02982238 entropy T*S EENTRO = 0.14093163 eigenvalues EBANDS = -5230.78860619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46596225 eV energy without entropy = -846.60689388 energy(sigma->0) = -846.51293946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.5948144E-04 (-0.7728529E-03) number of electron 560.0000455 magnetization augmentation part 41.6765088 magnetization Broyden mixing: rms(total) = 0.22514E-01 rms(broyden)= 0.22266E-01 rms(prec ) = 0.29293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 2.6531 2.6531 1.2382 1.2382 1.0936 1.0936 0.7832 0.6220 0.6220 0.3368 0.3368 0.3772 0.3451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78071.28446493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89485933 PAW double counting = 82448.26432015 -82051.69923910 entropy T*S EENTRO = 0.14454753 eigenvalues EBANDS = -5219.76681950 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46602173 eV energy without entropy = -846.61056927 energy(sigma->0) = -846.51420424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1136497E-02 (-0.2987242E-03) number of electron 560.0000455 magnetization augmentation part 41.6759667 magnetization Broyden mixing: rms(total) = 0.10498E-01 rms(broyden)= 0.10410E-01 rms(prec ) = 0.14325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0629 2.9726 2.5964 1.2296 1.2296 1.1782 1.1782 0.8024 0.8024 0.6963 0.5989 0.5989 0.3366 0.3366 0.3237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78076.10847047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91542647 PAW double counting = 82436.00496294 -82039.43523394 entropy T*S EENTRO = 0.14539405 eigenvalues EBANDS = -5214.97001207 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.46715823 eV energy without entropy = -846.61255228 energy(sigma->0) = -846.51562291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.2913047E-02 (-0.1757591E-03) number of electron 560.0000455 magnetization augmentation part 41.6759713 magnetization Broyden mixing: rms(total) = 0.79780E-02 rms(broyden)= 0.79219E-02 rms(prec ) = 0.10649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 3.6822 2.6108 2.0198 1.1507 1.1507 1.0357 0.9746 0.9746 0.6937 0.6937 0.5576 0.5576 0.3366 0.3366 0.3241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78083.37953122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94013600 PAW double counting = 82449.07322139 -82052.49932260 entropy T*S EENTRO = 0.14634596 eigenvalues EBANDS = -5207.73169559 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47007128 eV energy without entropy = -846.61641724 energy(sigma->0) = -846.51885326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3321596E-02 (-0.5941998E-04) number of electron 560.0000455 magnetization augmentation part 41.6751442 magnetization Broyden mixing: rms(total) = 0.79980E-02 rms(broyden)= 0.79877E-02 rms(prec ) = 0.95767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 4.1339 2.6069 2.1815 1.2051 1.2051 1.0574 1.0306 1.0306 0.8009 0.8009 0.6325 0.6325 0.5438 0.3366 0.3366 0.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78089.82643347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95812254 PAW double counting = 82480.35168713 -82083.78038006 entropy T*S EENTRO = 0.14702750 eigenvalues EBANDS = -5201.30419129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47339287 eV energy without entropy = -846.62042038 energy(sigma->0) = -846.52240204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1678207E-02 (-0.3080615E-04) number of electron 560.0000455 magnetization augmentation part 41.6751115 magnetization Broyden mixing: rms(total) = 0.57003E-02 rms(broyden)= 0.56964E-02 rms(prec ) = 0.69619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 4.5736 2.6337 2.3910 1.2645 1.2645 1.0350 1.0350 1.0171 0.8929 0.8929 0.6479 0.6479 0.5368 0.5368 0.3366 0.3366 0.3242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78092.58409486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96303548 PAW double counting = 82491.78021681 -82095.21110392 entropy T*S EENTRO = 0.14729478 eigenvalues EBANDS = -5198.55119415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47507108 eV energy without entropy = -846.62236586 energy(sigma->0) = -846.52416934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1104984E-02 (-0.9236846E-05) number of electron 560.0000455 magnetization augmentation part 41.6750105 magnetization Broyden mixing: rms(total) = 0.40536E-02 rms(broyden)= 0.40496E-02 rms(prec ) = 0.49371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 5.3435 2.6988 2.4136 1.4686 1.1909 1.1909 1.0846 1.0846 0.9497 0.9497 0.7021 0.7021 0.3366 0.3366 0.5761 0.5761 0.5216 0.3242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78094.11986308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96313593 PAW double counting = 82503.78296030 -82107.21691917 entropy T*S EENTRO = 0.14717005 eigenvalues EBANDS = -5197.01343488 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47617606 eV energy without entropy = -846.62334612 energy(sigma->0) = -846.52523275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2787 total energy-change (2. order) :-0.8056275E-03 (-0.1036354E-04) number of electron 560.0000455 magnetization augmentation part 41.6749309 magnetization Broyden mixing: rms(total) = 0.33850E-02 rms(broyden)= 0.33762E-02 rms(prec ) = 0.43701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 6.0031 2.6811 2.5747 1.4894 1.2161 1.2161 1.0932 1.0932 1.1001 0.9241 0.7434 0.7434 0.3366 0.3366 0.6501 0.6501 0.3242 0.5384 0.5384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78095.25583623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96351756 PAW double counting = 82506.80664514 -82110.24213529 entropy T*S EENTRO = 0.14704666 eigenvalues EBANDS = -5195.87699431 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47698169 eV energy without entropy = -846.62402835 energy(sigma->0) = -846.52599724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) :-0.3595133E-03 (-0.3482465E-05) number of electron 560.0000455 magnetization augmentation part 41.6749417 magnetization Broyden mixing: rms(total) = 0.15274E-02 rms(broyden)= 0.15118E-02 rms(prec ) = 0.17858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 6.6867 2.9215 2.5754 1.9503 1.4850 1.2101 1.2101 1.0798 1.0798 0.7441 0.7441 0.8180 0.8180 0.3366 0.3366 0.7379 0.3242 0.6062 0.6062 0.5026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78095.79092053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96344586 PAW double counting = 82507.81273822 -82111.24832548 entropy T*S EENTRO = 0.14689847 eigenvalues EBANDS = -5195.34195253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47734120 eV energy without entropy = -846.62423968 energy(sigma->0) = -846.52630736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2283 total energy-change (2. order) :-0.3182655E-03 (-0.2549075E-05) number of electron 560.0000455 magnetization augmentation part 41.6750744 magnetization Broyden mixing: rms(total) = 0.10033E-02 rms(broyden)= 0.99274E-03 rms(prec ) = 0.11641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 7.1253 2.6798 2.6170 2.6170 1.2013 1.2013 1.2020 1.1162 1.1162 1.0975 0.7709 0.7709 0.8240 0.7573 0.7573 0.3366 0.3366 0.3242 0.5833 0.5833 0.5084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78096.15248769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96214552 PAW double counting = 82506.78680581 -82110.22218096 entropy T*S EENTRO = 0.14680204 eigenvalues EBANDS = -5194.97951896 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47765947 eV energy without entropy = -846.62446151 energy(sigma->0) = -846.52659348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8028382E-04 (-0.1084077E-05) number of electron 560.0000455 magnetization augmentation part 41.6750662 magnetization Broyden mixing: rms(total) = 0.79358E-03 rms(broyden)= 0.79184E-03 rms(prec ) = 0.87443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 7.0637 2.7223 2.4908 2.4908 1.4327 1.2170 1.2170 1.1453 1.1453 1.0554 1.0554 0.7818 0.7818 0.7144 0.7144 0.3366 0.3366 0.3242 0.5894 0.5894 0.5238 0.5238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78096.27408337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96268635 PAW double counting = 82504.55079369 -82107.98580908 entropy T*S EENTRO = 0.14680633 eigenvalues EBANDS = -5194.85890845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47773975 eV energy without entropy = -846.62454609 energy(sigma->0) = -846.52667520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2180048E-04 (-0.3332883E-06) number of electron 560.0000455 magnetization augmentation part 41.6750683 magnetization Broyden mixing: rms(total) = 0.84932E-03 rms(broyden)= 0.84834E-03 rms(prec ) = 0.99209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 7.4157 3.1132 2.6031 2.6031 1.8289 1.2469 1.2469 0.9943 0.9943 1.0795 1.0795 1.0989 0.7668 0.7668 0.7623 0.7623 0.3366 0.3366 0.7494 0.3242 0.5967 0.5967 0.5092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78096.26749462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96269770 PAW double counting = 82504.39892915 -82107.83389971 entropy T*S EENTRO = 0.14678348 eigenvalues EBANDS = -5194.86555234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47776155 eV energy without entropy = -846.62454503 energy(sigma->0) = -846.52668938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.5413849E-04 (-0.3282519E-06) number of electron 560.0000455 magnetization augmentation part 41.6750395 magnetization Broyden mixing: rms(total) = 0.47305E-03 rms(broyden)= 0.47210E-03 rms(prec ) = 0.56766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 7.7550 3.4506 2.3856 2.3856 2.3438 1.3159 1.3159 1.1649 1.1649 1.1811 0.9672 0.9518 0.9518 0.7654 0.7654 0.7295 0.7295 0.3366 0.3366 0.7391 0.3242 0.5983 0.5983 0.5092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78096.32648692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96292575 PAW double counting = 82504.50168936 -82107.93666392 entropy T*S EENTRO = 0.14677769 eigenvalues EBANDS = -5194.80683242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47781569 eV energy without entropy = -846.62459338 energy(sigma->0) = -846.52674159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1480423E-04 (-0.1752293E-06) number of electron 560.0000455 magnetization augmentation part 41.6750179 magnetization Broyden mixing: rms(total) = 0.18171E-03 rms(broyden)= 0.17933E-03 rms(prec ) = 0.21997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 7.8854 3.7247 2.6234 2.6234 1.7954 1.7954 1.2355 1.2355 1.3322 1.1629 0.9724 0.9724 0.9826 0.7655 0.7655 0.7331 0.7331 0.3366 0.3366 0.3242 0.7463 0.7463 0.5999 0.5999 0.5095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78096.33161628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96291860 PAW double counting = 82504.43776695 -82107.87274455 entropy T*S EENTRO = 0.14675601 eigenvalues EBANDS = -5194.80168601 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47783050 eV energy without entropy = -846.62458651 energy(sigma->0) = -846.52674917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6535687E-05 (-0.8736699E-07) number of electron 560.0000455 magnetization augmentation part 41.6750179 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46089.26360379 -Hartree energ DENC = -78096.31739143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96285728 PAW double counting = 82504.13711745 -82107.57203796 entropy T*S EENTRO = 0.14673345 eigenvalues EBANDS = -5194.81589060 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.47783703 eV energy without entropy = -846.62457048 energy(sigma->0) = -846.52674818 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57512.70076 57536.74200-68960.36789 11.45152 293.96151 -174.60593 Hartree 67628.31522 67294.82791-56826.77771 30.18294 288.77871 -62.79709 E(xc) -2611.29942 -2609.39792 -2610.99200 0.82864 -0.12815 -0.42073 Local ************************117898.36628 -17.24091 -585.79125 195.70007 n-local -802.96883 -795.11102 -778.24010 -8.93564 -0.89282 -3.31204 augment 337.18056 331.07850 328.66020 -0.40881 0.34252 2.95154 Kinetic 10562.61420 10464.66265 10425.17357 -8.27345 4.03948 44.71688 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.1670217 -25.2722241 -40.5804535 7.6042966 0.3099975 2.2326977 in kB -10.9239205 -18.2021081 -29.2277323 5.4769310 0.2232731 1.6080819 external PRESSURE = -19.4512536 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.19571 1.27654 9.04834 -0.041501 0.040014 0.019375 3.58959 1.21708 7.20073 -0.067858 -0.050994 0.020602 2.95997 0.87442 14.27921 -0.130552 0.072832 0.029982 0.92656 3.88259 3.51145 -0.027624 -0.002366 0.082877 0.85831 3.73111 10.84176 -0.174046 0.313329 -0.622999 3.37277 3.62283 5.36114 0.017030 0.009839 0.066824 3.33075 3.41858 12.58315 -0.076904 -0.056656 0.084845 1.20356 6.15965 8.95365 -0.049397 -0.137146 0.100302 3.64701 6.09212 7.18926 0.022757 0.013048 0.110065 3.08523 5.82176 14.39058 -0.124610 -0.055400 -0.108807 1.05408 8.74028 3.43899 0.013209 0.000874 0.092303 0.80825 8.54511 10.86511 0.232062 -0.082044 -0.076355 3.45220 8.50379 5.35799 -0.003059 -0.043333 0.086195 3.31802 8.20136 12.61836 -0.180086 0.027702 0.129677 6.03615 1.69686 9.06506 0.070021 -0.088849 -0.236178 8.42030 0.97298 7.22532 0.077471 -0.000325 -0.010002 7.90426 1.20307 14.46289 -0.029462 -0.003058 -0.030250 5.76205 3.60490 3.48479 0.012962 0.021668 0.078489 5.79472 4.14746 10.80471 -0.180957 0.879770 -0.302537 8.20043 3.39586 5.38124 0.034646 0.001166 0.096945 8.11435 3.44964 12.56112 -0.030200 -0.056506 -0.022035 6.10805 6.62384 9.02796 -0.044618 -0.075660 0.095329 8.48264 5.90085 7.15209 0.000624 0.030798 0.084274 7.91501 6.41084 15.31272 0.051327 -0.023581 -0.013013 5.83325 8.48218 3.46283 0.001212 0.015046 0.085466 5.69748 9.02149 10.85720 0.375823 -0.651809 0.492671 8.29882 8.29484 5.30974 0.011286 -0.015717 0.125317 8.13638 8.34369 12.77695 -0.018838 -0.090234 0.047028 9.38960 3.78442 15.24250 0.042851 0.059633 0.058829 5.27256 2.17153 15.29116 -0.019139 0.103262 0.190238 5.92872 4.82516 16.88749 -0.034971 0.066119 0.001188 0.64439 0.17696 2.42622 -0.010730 -0.009326 -0.032601 0.74100 0.30869 10.27768 -0.116538 0.009794 -0.077726 2.88448 2.37469 6.29324 -0.004086 0.039418 -0.018317 2.96964 1.84691 12.95876 -0.005325 0.000501 -0.074251 1.45151 2.64674 2.52576 0.006253 0.007365 -0.041777 1.46876 2.72366 9.72716 -0.025126 -0.087656 -0.033625 4.02164 4.79926 6.28100 0.010615 -0.108510 -0.058102 3.45071 4.30797 13.94506 -0.042898 0.007987 -0.036289 4.47974 3.03892 4.31776 0.054285 -0.022165 -0.048875 4.31661 3.68215 11.26569 -0.469043 -0.643454 1.255082 2.11706 4.27240 4.55941 -0.069834 0.018101 -0.052519 1.87642 3.96130 12.05025 0.019773 -0.012671 -0.002051 2.55190 0.71329 8.35220 0.041033 -0.000371 -0.025219 1.46770 0.72216 14.92680 -0.009535 -0.033592 -0.049367 0.08341 1.43866 7.87971 -0.021015 0.025191 -0.034604 8.73203 2.25724 15.42060 0.021442 0.013158 0.007514 0.44175 5.09899 2.57529 0.004843 -0.002762 -0.019026 0.63773 5.16482 10.10864 -0.232324 0.110452 -0.332056 2.95125 7.26048 6.28911 -0.022522 0.083058 -0.066981 3.64314 6.71387 13.14126 -0.069350 0.041218 -0.135003 1.56248 7.45987 2.50371 0.002286 -0.012757 -0.034065 1.35048 7.61258 9.66019 -0.033553 0.089465 0.048606 4.05657 9.69745 6.29069 0.018010 -0.060900 -0.040270 3.63673 9.21007 13.85948 0.028169 -0.160134 -0.103397 4.59099 7.91576 4.35308 0.060072 0.007793 -0.041941 4.23281 8.50859 11.33557 0.431444 0.256970 -0.555690 2.22236 9.13945 4.50719 -0.067138 0.020455 -0.054256 1.76440 8.44664 12.17870 0.124390 0.038917 0.061638 2.64685 5.65476 8.40204 0.027557 0.020965 -0.054380 0.22681 6.28753 7.66557 0.004875 0.043368 -0.052031 9.01614 5.27331 15.89467 0.036608 0.118124 -0.042698 5.38392 9.65427 2.45359 0.028108 -0.019565 -0.028339 5.55520 0.81078 10.34841 0.076195 -0.052453 0.253597 7.91224 1.92803 6.01403 -0.025019 0.061791 -0.025962 7.61307 1.95698 13.03001 -0.000041 0.031145 0.023289 6.28554 2.33641 2.54176 -0.007200 -0.006006 -0.033484 6.36658 3.19261 9.61539 0.057024 -0.045650 0.204355 8.51294 4.36385 6.64820 -0.008721 -0.108667 -0.088590 8.93139 4.18800 13.73021 0.002700 0.027552 0.026154 9.44878 3.23774 4.36018 0.093600 -0.017569 -0.077541 9.16950 3.21020 11.41731 1.137823 -0.304751 -1.792992 6.92645 3.97821 4.56292 -0.072437 0.021085 -0.051009 6.82721 4.26077 12.05784 0.012135 0.008009 0.004881 7.34095 0.97883 8.43504 -0.108238 0.032915 0.074272 6.49391 1.02149 15.29598 -0.055786 -0.015272 0.003646 4.89956 1.84076 7.92183 0.042501 0.016295 0.059093 3.83321 1.45269 15.53960 0.054323 0.089784 -0.007696 5.34721 4.79373 2.48188 0.013533 0.008346 -0.046711 5.67529 5.67096 10.26805 -0.190810 0.024653 -0.310715 7.99725 6.80777 5.89551 -0.020599 0.074349 -0.067624 8.03060 6.99998 13.75311 -0.028394 0.059723 0.042913 6.32564 7.19929 2.52386 0.008987 0.001543 -0.030673 6.26555 8.12359 9.63228 -0.021622 0.120626 -0.050352 8.61515 9.23336 6.60173 0.004387 -0.072499 -0.059722 8.59856 9.53611 13.92340 -0.048334 0.041129 0.021005 9.54610 8.16156 4.28925 0.094438 -0.005701 -0.073814 9.07397 8.10290 11.39116 -0.963330 0.246015 1.989221 7.02883 8.89158 4.49465 -0.086788 0.052491 -0.076430 6.70052 8.84916 12.16906 0.041999 0.004037 0.038074 7.51065 6.08997 8.43386 -0.010707 -0.013412 -0.020407 6.48656 5.65916 15.57377 0.093706 0.060260 -0.065333 5.01577 6.66898 7.83504 -0.029356 0.016916 -0.076005 3.91496 5.99566 15.76894 0.023412 0.087892 0.117303 5.38590 3.37432 16.36746 0.033069 -0.326788 -0.127808 5.28424 2.69580 13.72437 -0.044208 0.026416 0.060011 8.11655 7.63212 16.39309 0.074365 0.007942 -0.002990 1.17310 3.57253 15.75068 -0.003483 0.024835 -0.017317 1.54312 6.32544 14.60141 -0.048328 0.004863 -0.073803 7.17221 4.40595 17.89938 0.158987 -0.111830 0.044602 4.91214 5.64514 17.91842 -0.042701 -0.057475 -0.251306 0.95210 1.12076 2.52247 -0.001358 -0.004122 0.004856 1.89314 2.93082 1.70904 0.006438 -0.012201 0.018411 0.88183 5.99330 2.57623 -0.001043 -0.008078 0.010322 1.99364 7.70856 1.66965 0.000722 -0.009850 0.033888 5.71907 0.84666 2.54068 0.000753 -0.013596 -0.012903 6.66177 2.60193 1.68657 0.001141 -0.006365 0.023284 5.72170 5.71592 2.54705 0.005158 -0.006861 0.007566 6.71525 7.45201 1.67072 0.007194 -0.012740 0.030175 5.97066 2.24622 13.18119 0.007181 0.017254 -0.000833 0.79250 0.16259 14.49270 0.014630 0.025019 0.023062 7.50144 8.37853 16.29855 0.014780 0.064104 0.053429 1.43048 2.62667 15.77734 0.001883 0.029325 -0.001030 1.06145 6.01535 15.39169 -0.010626 0.003008 -0.015372 7.88885 5.05373 17.98077 0.152435 0.008417 0.003003 5.22693 5.58064 18.82859 0.151493 -0.066424 0.336982 3.60520 6.50071 16.53535 -0.008067 -0.019295 -0.032999 ----------------------------------------------------------------------------------- total drift: 0.056003 -0.013286 0.084865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4778370328 eV energy without entropy= -846.6245704793 energy(sigma->0) = -846.52674818 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.988 0.505 2.124 4 0.627 0.982 0.504 2.113 5 0.624 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.475 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.997 0.512 2.140 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.627 0.999 0.527 2.154 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.473 2.041 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.931 0.456 2.005 25 0.629 0.983 0.501 2.112 26 0.615 0.967 0.503 2.085 27 0.617 0.981 0.519 2.116 28 0.598 0.883 0.424 1.905 29 0.623 0.955 0.474 2.052 30 0.623 0.965 0.486 2.073 31 0.618 0.942 0.466 2.026 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.237 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.999 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.002 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.968 0.010 4.217 46 1.230 3.006 0.005 4.241 47 1.237 2.962 0.006 4.205 48 1.239 2.972 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.992 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.246 58 1.234 2.992 0.005 4.231 59 1.234 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.241 2.951 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.237 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.240 2.952 0.006 4.199 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.960 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.946 0.005 4.184 87 1.229 3.008 0.004 4.242 88 1.238 2.955 0.005 4.198 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.972 0.006 4.218 93 1.230 3.008 0.005 4.243 94 1.240 2.988 0.010 4.238 95 1.228 2.999 0.004 4.231 96 1.247 2.977 0.011 4.234 97 1.244 2.953 0.011 4.208 98 1.246 2.956 0.011 4.213 99 1.244 2.961 0.010 4.215 100 1.245 2.954 0.011 4.210 101 1.248 2.949 0.011 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 0.147 0.006 0.000 0.154 111 0.147 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 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.157 0.006 0.000 0.163 117 0.151 0.006 0.000 0.158 -------------------------------------------------- tot 108.14 239.31 16.11 363.56 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): 1063.486 User time (sec): 842.612 System time (sec): 220.874 Elapsed time (sec): 1063.946 Maximum memory used (kb): 950384. Average memory used (kb): N/A Minor page faults: 319519 Major page faults: 0 Voluntary context switches: 25698