vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:57:54 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 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 N 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.499 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72 27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.409 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.636 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.210268680 0.527763350 0.318219030 0.262237470 0.397601140 0.269386420 0.132038200 0.456546040 0.219504800 0.649948910 0.638072540 0.494442850 0.553554680 0.580450120 0.496010040 0.599984450 0.775176360 0.494303830 0.264193480 0.490775970 0.276422040 0.163581110 0.536259710 0.237232130 0.355654460 0.539998920 0.352487150 0.444696320 0.475406100 0.353065450 0.370021970 0.422865210 0.476918000 0.610516170 0.574256150 0.446614180 0.647568650 0.724707130 0.449593420 0.640747310 0.421600700 0.442953480 0.575852820 0.320199500 0.372514440 0.570733870 0.366113300 0.567541150 0.276787170 0.523858070 0.178603510 0.304172580 0.511058500 0.347356050 0.188079460 0.562077150 0.142943670 0.128236410 0.597367180 0.264176400 0.608067750 0.582528260 0.336910250 0.630167620 0.499490240 0.470834880 0.643294430 0.713945020 0.339123100 0.695167630 0.766084790 0.465256410 0.390373450 0.477073460 0.394133010 0.340895350 0.460672240 0.562291130 0.466478860 0.555215130 0.358906730 0.595402820 0.369436330 0.461061910 0.605952560 0.384864270 0.654512770 0.610887730 0.257513460 0.335224010 0.198663420 0.499147260 0.376698500 0.218114320 0.578591490 0.342400680 0.251264420 0.543988860 0.147859460 0.257081610 0.374611750 0.335220190 0.293953770 0.378564510 0.242627880 0.235465780 0.380490430 0.224696440 0.105522910 0.462729540 0.169439470 0.116500050 0.438787960 0.281683830 0.154441980 0.416738900 0.195875850 0.169582960 0.585182170 0.099744240 0.099848790 0.585026100 0.290236230 0.372051000 0.559949530 0.262619870 0.354532190 0.598820000 0.413528300 0.468863600 0.423180910 0.405803100 0.446949570 0.458125430 0.256417660 0.338548330 0.373709240 0.436621420 0.409499250 0.388613460 0.516173980 0.309279130 0.477153880 0.551362660 0.356897770 0.491060110 0.606300210 0.489645720 0.570120270 0.313486820 0.472338390 0.577396980 0.418784520 0.645798790 0.639597160 0.567516400 0.684004030 0.619296850 0.481997400 0.620454130 0.624850840 0.315070870 0.553571490 0.570473740 0.568088580 0.531715450 0.543307340 0.464175620 0.538986090 0.630293560 0.484847850 0.599228870 0.825607630 0.464910160 0.602038910 0.780687460 0.567250040 0.567914550 0.751013970 0.479118630 0.651292990 0.751345030 0.301155670 0.695533470 0.801117310 0.509882150 0.652289510 0.416561560 0.346191090 0.679943060 0.401231370 0.497739210 0.534086480 0.288201900 0.405374920 0.567683990 0.363060690 0.292927180 0.533543630 0.415490740 0.573763070 0.553545970 0.296667570 0.579228190 0.612532280 0.433463880 0.669417520 0.632975670 0.355770320 0.667603220 0.635504090 0.268573550 0.290962360 0.620427060 0.219725390 0.376464430 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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 -0.00050 ROPT = -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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21026868 0.52776335 0.31821903 0.26223747 0.39760114 0.26938642 0.13203820 0.45654604 0.21950480 0.64994891 0.63807254 0.49444285 0.55355468 0.58045012 0.49601004 0.59998445 0.77517636 0.49430383 0.26419348 0.49077597 0.27642204 0.16358111 0.53625971 0.23723213 0.35565446 0.53999892 0.35248715 0.44469632 0.47540610 0.35306545 0.37002197 0.42286521 0.47691800 0.61051617 0.57425615 0.44661418 0.64756865 0.72470713 0.44959342 0.64074731 0.42160070 0.44295348 0.57585282 0.32019950 0.37251444 0.57073387 0.36611330 0.56754115 0.27678717 0.52385807 0.17860351 0.30417258 0.51105850 0.34735605 0.18807946 0.56207715 0.14294367 0.12823641 0.59736718 0.26417640 0.60806775 0.58252826 0.33691025 0.63016762 0.49949024 0.47083488 0.64329443 0.71394502 0.33912310 0.69516763 0.76608479 0.46525641 0.39037345 0.47707346 0.39413301 0.34089535 0.46067224 0.56229113 0.46647886 0.55521513 0.35890673 0.59540282 0.36943633 0.46106191 0.60595256 0.38486427 0.65451277 0.61088773 0.25751346 0.33522401 0.19866342 0.49914726 0.37669850 0.21811432 0.57859149 0.34240068 0.25126442 0.54398886 0.14785946 0.25708161 0.37461175 0.33522019 0.29395377 0.37856451 0.24262788 0.23546578 0.38049043 0.22469644 0.10552291 0.46272954 0.16943947 0.11650005 0.43878796 0.28168383 0.15444198 0.41673890 0.19587585 0.16958296 0.58518217 0.09974424 0.09984879 0.58502610 0.29023623 0.37205100 0.55994953 0.26261987 0.35453219 0.59882000 0.41352830 0.46886360 0.42318091 0.40580310 0.44694957 0.45812543 0.25641766 0.33854833 0.37370924 0.43662142 0.40949925 0.38861346 0.51617398 0.30927913 0.47715388 0.55136266 0.35689777 0.49106011 0.60630021 0.48964572 0.57012027 0.31348682 0.47233839 0.57739698 0.41878452 0.64579879 0.63959716 0.56751640 0.68400403 0.61929685 0.48199740 0.62045413 0.62485084 0.31507087 0.55357149 0.57047374 0.56808858 0.53171545 0.54330734 0.46417562 0.53898609 0.63029356 0.48484785 0.59922887 0.82560763 0.46491016 0.60203891 0.78068746 0.56725004 0.56791455 0.75101397 0.47911863 0.65129299 0.75134503 0.30115567 0.69553347 0.80111731 0.50988215 0.65228951 0.41656156 0.34619109 0.67994306 0.40123137 0.49773921 0.53408648 0.28820190 0.40537492 0.56768399 0.36306069 0.29292718 0.53354363 0.41549074 0.57376307 0.55354597 0.29666757 0.57922819 0.61253228 0.43346388 0.66941752 0.63297567 0.35577032 0.66760322 0.63550409 0.26857355 0.29096236 0.62042706 0.21972539 0.37646443 position of ions in cartesian coordinates (Angst): 6.30806040 10.55526700 4.77328545 7.86712410 7.95202280 4.04079630 3.96114600 9.13092080 3.29257200 19.49846730 12.76145080 7.41664275 16.60664040 11.60900240 7.44015060 17.99953350 15.50352720 7.41455745 7.92580440 9.81551940 4.14633060 4.90743330 10.72519420 3.55848195 10.66963380 10.79997840 5.28730725 13.34088960 9.50812200 5.29598175 11.10065910 8.45730420 7.15377000 18.31548510 11.48512300 6.69921270 19.42705950 14.49414260 6.74390130 19.22241930 8.43201400 6.64430220 17.27558460 6.40399000 5.58771660 17.12201610 7.32226600 8.51311725 8.30361510 10.47716140 2.67905265 9.12517740 10.22117000 5.21034075 5.64238380 11.24154300 2.14415505 3.84709230 11.94734360 3.96264600 18.24203250 11.65056520 5.05365375 18.90502860 9.98980480 7.06252320 19.29883290 14.27890040 5.08684650 20.85502890 15.32169580 6.97884615 11.71120350 9.54146920 5.91199515 10.22686050 9.21344480 8.43436695 13.99436580 11.10430260 5.38360095 17.86208460 7.38872660 6.91592865 18.17857680 7.69728540 9.81769155 18.32663190 5.15026920 5.02836015 5.95990260 9.98294520 5.65047750 6.54342960 11.57182980 5.13601020 7.53793260 10.87977720 2.21789190 7.71244830 7.49223500 5.02830285 8.81861310 7.57129020 3.63941820 7.06397340 7.60980860 3.37044660 3.16568730 9.25459080 2.54159205 3.49500150 8.77575920 4.22525745 4.63325940 8.33477800 2.93813775 5.08748880 11.70364340 1.49616360 2.99546370 11.70052200 4.35354345 11.16153000 11.19899060 3.93929805 10.63596570 11.97640000 6.20292450 14.06590800 8.46361820 6.08704650 13.40848710 9.16250860 3.84626490 10.15644990 7.47418480 6.54932130 12.28497750 7.77226920 7.74260970 9.27837390 9.54307760 8.27043990 10.70693310 9.82120220 9.09450315 14.68937160 11.40240540 4.70230230 14.17015170 11.54793960 6.28176780 19.37396370 12.79194320 8.51274600 20.52012090 12.38593700 7.22996100 18.61362390 12.49701680 4.72606305 16.60714470 11.40947480 8.52132870 15.95146350 10.86614680 6.96263430 16.16958270 12.60587120 7.27271775 17.97686610 16.51215260 6.97365240 18.06116730 15.61374920 8.50875060 17.03743650 15.02027940 7.18677945 19.53878970 15.02690060 4.51733505 20.86600410 16.02234620 7.64823225 19.56868530 8.33123120 5.19286635 20.39829180 8.02462740 7.46608815 16.02259440 5.76403800 6.08062380 17.03051970 7.26121380 4.39390770 16.00630890 8.30981480 8.60644605 16.60637910 5.93335140 8.68842285 18.37596840 8.66927760 10.04126280 18.98927010 7.11540640 10.01404830 19.06512270 5.37147100 4.36443540 18.61281180 4.39450780 5.64696645 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1428 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449654E+04 (-0.4420123E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -19922.86405922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95363655 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00994485 eigenvalues EBANDS = -1102.43371036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.65428306 eV energy without entropy = 1449.64433821 energy(sigma->0) = 1449.65096811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224246E+04 (-0.1149637E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -19922.86405922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95363655 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05523840 eigenvalues EBANDS = -2326.72453148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.40875548 eV energy without entropy = 225.35351708 energy(sigma->0) = 225.39034268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877544E+03 (-0.5844260E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -19922.86405922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95363655 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02183358 eigenvalues EBANDS = -2914.44553107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.34564892 eV energy without entropy = -362.36748250 energy(sigma->0) = -362.35292678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7096193E+02 (-0.7070077E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -19922.86405922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95363655 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03925671 eigenvalues EBANDS = -2985.42488443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30757915 eV energy without entropy = -433.34683586 energy(sigma->0) = -433.32066472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587916E+01 (-0.1585473E+01) number of electron 184.0000096 magnetization augmentation part 8.2850879 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -19922.86405922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.95363655 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951679 eigenvalues EBANDS = -2987.01306062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89549526 eV energy without entropy = -434.93501205 energy(sigma->0) = -434.90866752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587804E+02 (-0.1476119E+02) number of electron 184.0000079 magnetization augmentation part 6.3925429 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20351.25277706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23329155 PAW double counting = 10123.63773170 -9978.14560424 entropy T*S EENTRO = 0.04952520 eigenvalues EBANDS = -2532.91984589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01745411 eV energy without entropy = -389.06697931 energy(sigma->0) = -389.03396251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449689E+01 (-0.1349681E+01) number of electron 184.0000077 magnetization augmentation part 6.1004139 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20494.23818063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43035277 PAW double counting = 15021.79249321 -14877.02296700 entropy T*S EENTRO = 0.02874608 eigenvalues EBANDS = -2393.93843448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56776541 eV energy without entropy = -385.59651149 energy(sigma->0) = -385.57734744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1462660E+01 (-0.2166501E+00) number of electron 184.0000078 magnetization augmentation part 6.1960242 magnetization Broyden mixing: rms(total) = 0.43424E+00 rms(broyden)= 0.43417E+00 rms(prec ) = 0.45354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.2731 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20567.55759009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39819533 PAW double counting = 17235.71151486 -17091.15287243 entropy T*S EENTRO = 0.03889035 eigenvalues EBANDS = -2322.92346829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10510562 eV energy without entropy = -384.14399597 energy(sigma->0) = -384.11806907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5395079E+00 (-0.1617944E+00) number of electron 184.0000077 magnetization augmentation part 6.1686770 magnetization Broyden mixing: rms(total) = 0.13427E+00 rms(broyden)= 0.13412E+00 rms(prec ) = 0.15285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 2.2857 1.1085 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20650.39509314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58411853 PAW double counting = 18927.61449847 -18783.36337416 entropy T*S EENTRO = 0.02305619 eigenvalues EBANDS = -2243.40902828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56559775 eV energy without entropy = -383.58865394 energy(sigma->0) = -383.57328315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7202725E-01 (-0.2608874E-01) number of electron 184.0000078 magnetization augmentation part 6.1606780 magnetization Broyden mixing: rms(total) = 0.10499E+00 rms(broyden)= 0.10481E+00 rms(prec ) = 0.12195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 2.3129 1.0731 1.0532 0.7792 0.7792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20667.13567962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00664270 PAW double counting = 18984.19008211 -18839.90850529 entropy T*S EENTRO = 0.03787811 eigenvalues EBANDS = -2227.06421316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49357050 eV energy without entropy = -383.53144862 energy(sigma->0) = -383.50619654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1869431E-01 (-0.3188560E-01) number of electron 184.0000077 magnetization augmentation part 6.1560073 magnetization Broyden mixing: rms(total) = 0.10097E+00 rms(broyden)= 0.10076E+00 rms(prec ) = 0.11864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 2.2603 1.1027 1.1027 1.2999 0.9244 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20676.31894305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21965814 PAW double counting = 19014.41284426 -18870.10870257 entropy T*S EENTRO = 0.04157428 eigenvalues EBANDS = -2218.10153190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47487619 eV energy without entropy = -383.51645047 energy(sigma->0) = -383.48873428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1778433E-01 (-0.3122910E-01) number of electron 184.0000077 magnetization augmentation part 6.1596528 magnetization Broyden mixing: rms(total) = 0.93793E-01 rms(broyden)= 0.93527E-01 rms(prec ) = 0.10697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 2.1293 1.7862 1.0603 1.0603 0.7373 0.7373 0.3341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20690.76784270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43651412 PAW double counting = 19000.83624873 -18856.47718609 entropy T*S EENTRO = 0.04074337 eigenvalues EBANDS = -2203.90579393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45709186 eV energy without entropy = -383.49783523 energy(sigma->0) = -383.47067298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2588383E-01 (-0.7401825E-02) number of electron 184.0000078 magnetization augmentation part 6.1554579 magnetization Broyden mixing: rms(total) = 0.58524E-01 rms(broyden)= 0.58320E-01 rms(prec ) = 0.71221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 2.1132 2.1132 1.0846 1.0846 0.6950 0.6950 0.4903 0.4903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20700.12962242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60746091 PAW double counting = 18990.89985772 -18846.51999298 entropy T*S EENTRO = 0.04566962 eigenvalues EBANDS = -2194.71480552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43120803 eV energy without entropy = -383.47687765 energy(sigma->0) = -383.44643124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9565846E-02 (-0.3426788E-02) number of electron 184.0000078 magnetization augmentation part 6.1535497 magnetization Broyden mixing: rms(total) = 0.39665E-01 rms(broyden)= 0.39598E-01 rms(prec ) = 0.50401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 2.5564 2.5564 1.0955 1.0955 0.8784 0.8784 0.8090 0.4404 0.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20711.76939771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79581546 PAW double counting = 18982.49424273 -18838.08816225 entropy T*S EENTRO = 0.04464230 eigenvalues EBANDS = -2183.27900737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42164219 eV energy without entropy = -383.46628448 energy(sigma->0) = -383.43652295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2941229E-02 (-0.2909144E-02) number of electron 184.0000078 magnetization augmentation part 6.1505919 magnetization Broyden mixing: rms(total) = 0.35044E-01 rms(broyden)= 0.34872E-01 rms(prec ) = 0.42027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 2.6692 2.6692 1.1255 1.1255 1.0002 0.8099 0.8099 0.5334 0.5334 0.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20730.10445680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06283972 PAW double counting = 18960.09604219 -18815.65461533 entropy T*S EENTRO = 0.04631332 eigenvalues EBANDS = -2165.24504870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41870096 eV energy without entropy = -383.46501428 energy(sigma->0) = -383.43413873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1508727E-02 (-0.6632730E-03) number of electron 184.0000077 magnetization augmentation part 6.1503143 magnetization Broyden mixing: rms(total) = 0.18033E-01 rms(broyden)= 0.17964E-01 rms(prec ) = 0.24434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 3.1876 2.5718 1.0888 1.0888 0.8719 0.8719 0.9484 0.7588 0.7588 0.4188 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20735.66723624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12872928 PAW double counting = 18953.87825679 -18809.43099320 entropy T*S EENTRO = 0.04747266 eigenvalues EBANDS = -2159.75666362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42020968 eV energy without entropy = -383.46768235 energy(sigma->0) = -383.43603390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6062918E-02 (-0.4231035E-03) number of electron 184.0000077 magnetization augmentation part 6.1494885 magnetization Broyden mixing: rms(total) = 0.14668E-01 rms(broyden)= 0.14653E-01 rms(prec ) = 0.19535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 3.3933 2.5336 1.2266 1.2266 1.0247 0.8205 0.8205 0.8519 0.8519 0.6442 0.4705 0.4052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20743.52062374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19837212 PAW double counting = 18935.94781171 -18791.49073295 entropy T*S EENTRO = 0.04997671 eigenvalues EBANDS = -2151.99130109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42627260 eV energy without entropy = -383.47624931 energy(sigma->0) = -383.44293150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6971775E-02 (-0.2810061E-03) number of electron 184.0000078 magnetization augmentation part 6.1488109 magnetization Broyden mixing: rms(total) = 0.10865E-01 rms(broyden)= 0.10841E-01 rms(prec ) = 0.14695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2448 3.6356 2.5608 1.7389 1.2914 0.9842 0.9842 1.0107 1.0107 0.7564 0.7564 0.5809 0.4656 0.4069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20748.45123979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23298613 PAW double counting = 18930.87508660 -18786.41796292 entropy T*S EENTRO = 0.05101634 eigenvalues EBANDS = -2147.10335539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43324438 eV energy without entropy = -383.48426072 energy(sigma->0) = -383.45024983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1086554E-01 (-0.6112715E-03) number of electron 184.0000078 magnetization augmentation part 6.1484893 magnetization Broyden mixing: rms(total) = 0.22728E-01 rms(broyden)= 0.22675E-01 rms(prec ) = 0.24954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 3.7003 2.4892 1.3413 1.3413 1.0516 0.9666 0.9666 0.8178 0.8178 0.7241 0.7241 0.5884 0.4686 0.4056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20753.97307814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25617843 PAW double counting = 18926.72845611 -18782.27063654 entropy T*S EENTRO = 0.04911056 eigenvalues EBANDS = -2141.61436498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44410991 eV energy without entropy = -383.49322047 energy(sigma->0) = -383.46048010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1607302E-02 (-0.1307778E-03) number of electron 184.0000077 magnetization augmentation part 6.1491045 magnetization Broyden mixing: rms(total) = 0.94157E-02 rms(broyden)= 0.93801E-02 rms(prec ) = 0.11330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 3.9685 2.5016 1.6617 1.3809 0.8928 0.8928 1.0399 1.0399 0.7590 0.7590 0.7650 0.7650 0.4475 0.4127 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20753.89505302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26013031 PAW double counting = 18926.97926712 -18782.52033989 entropy T*S EENTRO = 0.05021950 eigenvalues EBANDS = -2141.69695129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44250261 eV energy without entropy = -383.49272211 energy(sigma->0) = -383.45924244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5156808E-02 (-0.5399040E-04) number of electron 184.0000078 magnetization augmentation part 6.1487756 magnetization Broyden mixing: rms(total) = 0.96769E-02 rms(broyden)= 0.96721E-02 rms(prec ) = 0.11059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 5.3576 2.6638 2.3577 1.0974 1.0974 1.1776 1.0443 1.0443 0.8577 0.8577 0.7306 0.7306 0.6717 0.4346 0.4346 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20756.58597617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27198783 PAW double counting = 18926.72068565 -18782.26145366 entropy T*S EENTRO = 0.05000938 eigenvalues EBANDS = -2139.02313709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44765942 eV energy without entropy = -383.49766880 energy(sigma->0) = -383.46432921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7068995E-02 (-0.7987337E-04) number of electron 184.0000078 magnetization augmentation part 6.1484376 magnetization Broyden mixing: rms(total) = 0.93922E-02 rms(broyden)= 0.93841E-02 rms(prec ) = 0.10503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 5.7160 2.6425 2.2711 1.3717 1.3717 1.0984 1.0984 1.0725 0.9245 0.9245 0.7330 0.7330 0.6730 0.6730 0.4400 0.4400 0.3964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20760.08279060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28451023 PAW double counting = 18926.23281756 -18781.77228096 entropy T*S EENTRO = 0.04969582 eigenvalues EBANDS = -2135.54690511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45472841 eV energy without entropy = -383.50442424 energy(sigma->0) = -383.47129369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4879173E-02 (-0.1290930E-03) number of electron 184.0000078 magnetization augmentation part 6.1484203 magnetization Broyden mixing: rms(total) = 0.49556E-02 rms(broyden)= 0.49225E-02 rms(prec ) = 0.56053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 6.1051 2.8409 2.4270 1.3211 1.3211 1.3215 1.0126 1.0126 0.9878 0.9878 0.7459 0.7459 0.6695 0.6695 0.5865 0.4418 0.4418 0.3966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20760.97711636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28247892 PAW double counting = 18929.15811208 -18784.69703310 entropy T*S EENTRO = 0.05036996 eigenvalues EBANDS = -2134.65664374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45960759 eV energy without entropy = -383.50997755 energy(sigma->0) = -383.47639757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2371960E-02 (-0.2722111E-04) number of electron 184.0000077 magnetization augmentation part 6.1484401 magnetization Broyden mixing: rms(total) = 0.33958E-02 rms(broyden)= 0.33902E-02 rms(prec ) = 0.37641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 6.5368 2.9586 2.4455 1.4155 1.4155 1.1440 1.1440 1.0560 0.9990 0.9990 0.7279 0.7279 0.7607 0.7607 0.6542 0.6542 0.4434 0.4434 0.3976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20761.43851192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27853729 PAW double counting = 18930.85033735 -18786.38909140 entropy T*S EENTRO = 0.05005151 eigenvalues EBANDS = -2134.19352702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46197955 eV energy without entropy = -383.51203106 energy(sigma->0) = -383.47866338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1883645E-02 (-0.1007234E-04) number of electron 184.0000077 magnetization augmentation part 6.1484567 magnetization Broyden mixing: rms(total) = 0.37277E-02 rms(broyden)= 0.37251E-02 rms(prec ) = 0.41360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 7.1357 3.3472 2.3214 1.7480 1.7480 1.1458 1.1458 0.9992 0.9992 1.0998 1.0122 0.7481 0.7481 0.7292 0.7292 0.7010 0.6770 0.4428 0.4428 0.3972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20761.75138131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27608940 PAW double counting = 18931.70950444 -18787.24780716 entropy T*S EENTRO = 0.04993021 eigenvalues EBANDS = -2133.88042342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46386319 eV energy without entropy = -383.51379340 energy(sigma->0) = -383.48050660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2222989E-02 (-0.1076730E-04) number of electron 184.0000077 magnetization augmentation part 6.1484565 magnetization Broyden mixing: rms(total) = 0.14964E-02 rms(broyden)= 0.14888E-02 rms(prec ) = 0.17308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 7.5278 3.5923 2.2482 2.2482 1.4984 1.4984 1.0289 1.0289 1.0799 1.0799 0.8507 0.8507 0.7379 0.7379 0.8831 0.7225 0.7225 0.6545 0.4429 0.4429 0.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.06788955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27191604 PAW double counting = 18932.08834543 -18787.62620565 entropy T*S EENTRO = 0.05013318 eigenvalues EBANDS = -2133.56261028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46608618 eV energy without entropy = -383.51621936 energy(sigma->0) = -383.48279724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8399023E-03 (-0.6283080E-05) number of electron 184.0000078 magnetization augmentation part 6.1484813 magnetization Broyden mixing: rms(total) = 0.12518E-02 rms(broyden)= 0.12470E-02 rms(prec ) = 0.14257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4313 7.5371 3.8389 2.2297 2.2297 1.6281 1.6281 1.0393 1.0393 0.9437 0.9437 1.0569 1.0569 0.7347 0.7347 0.7177 0.7177 0.7687 0.7687 0.5912 0.4430 0.4430 0.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.17032986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27044813 PAW double counting = 18931.86330387 -18787.40102754 entropy T*S EENTRO = 0.05026081 eigenvalues EBANDS = -2133.45980615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46692608 eV energy without entropy = -383.51718689 energy(sigma->0) = -383.48367969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5337612E-03 (-0.1538722E-05) number of electron 184.0000077 magnetization augmentation part 6.1484522 magnetization Broyden mixing: rms(total) = 0.65227E-03 rms(broyden)= 0.65149E-03 rms(prec ) = 0.78307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4999 7.8984 4.5428 2.5154 2.5154 1.6349 1.2578 1.2578 1.0314 1.0314 1.2132 1.2132 0.9099 0.9099 0.7350 0.7350 0.9105 0.7256 0.7256 0.8090 0.6428 0.4429 0.4429 0.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.17901681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26901384 PAW double counting = 18931.87691451 -18787.41487277 entropy T*S EENTRO = 0.05022783 eigenvalues EBANDS = -2133.44995109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46745985 eV energy without entropy = -383.51768767 energy(sigma->0) = -383.48420245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5375947E-03 (-0.2779680E-05) number of electron 184.0000077 magnetization augmentation part 6.1484383 magnetization Broyden mixing: rms(total) = 0.72077E-03 rms(broyden)= 0.71936E-03 rms(prec ) = 0.79138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 8.0047 4.9266 2.5938 2.5938 1.9090 1.9090 1.0490 1.0490 1.0321 1.0321 1.1393 1.1393 1.1419 0.7363 0.7363 0.8428 0.8428 0.7375 0.7375 0.7562 0.6421 0.4429 0.4429 0.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.25023776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26826357 PAW double counting = 18931.69737071 -18787.23537868 entropy T*S EENTRO = 0.05025550 eigenvalues EBANDS = -2133.37849543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46799744 eV energy without entropy = -383.51825294 energy(sigma->0) = -383.48474927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1867104E-03 (-0.5495179E-06) number of electron 184.0000077 magnetization augmentation part 6.1484230 magnetization Broyden mixing: rms(total) = 0.47470E-03 rms(broyden)= 0.47441E-03 rms(prec ) = 0.52513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5658 8.3720 5.2884 2.8764 2.6580 2.0065 2.0065 1.0534 1.0534 1.1348 1.1348 1.1925 1.1925 1.0324 0.7361 0.7361 0.8859 0.8859 0.7351 0.7351 0.7565 0.7565 0.6336 0.4429 0.4429 0.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.28136714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26824534 PAW double counting = 18931.53689597 -18787.07502528 entropy T*S EENTRO = 0.05023114 eigenvalues EBANDS = -2133.34738883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46818415 eV energy without entropy = -383.51841529 energy(sigma->0) = -383.48492786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8231631E-04 (-0.4579377E-06) number of electron 184.0000077 magnetization augmentation part 6.1484370 magnetization Broyden mixing: rms(total) = 0.32887E-03 rms(broyden)= 0.32837E-03 rms(prec ) = 0.36455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 8.4086 5.4493 2.9070 2.5609 2.0026 2.0026 1.0514 1.0514 1.1194 1.1194 1.1637 1.0543 1.0543 0.9782 0.9782 0.7359 0.7359 0.8352 0.8352 0.7335 0.7335 0.7708 0.6434 0.4429 0.4429 0.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.30165836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26816862 PAW double counting = 18931.45141066 -18786.98947657 entropy T*S EENTRO = 0.05020815 eigenvalues EBANDS = -2133.32714362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46826647 eV energy without entropy = -383.51847462 energy(sigma->0) = -383.48500252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2169570E-04 (-0.1185617E-06) number of electron 184.0000077 magnetization augmentation part 6.1484327 magnetization Broyden mixing: rms(total) = 0.17918E-03 rms(broyden)= 0.17863E-03 rms(prec ) = 0.20589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 8.5658 5.7602 3.0780 2.6433 2.0955 2.0955 1.3816 1.3816 1.0571 1.0571 1.1885 1.1885 1.0758 1.0758 0.7354 0.7354 0.9091 0.9091 0.8868 0.8868 0.7358 0.7358 0.7760 0.6404 0.3973 0.4429 0.4429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.30358238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26821776 PAW double counting = 18931.55021866 -18787.08829332 entropy T*S EENTRO = 0.05020400 eigenvalues EBANDS = -2133.32527752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46828816 eV energy without entropy = -383.51849216 energy(sigma->0) = -383.48502283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5373864E-04 (-0.2152718E-06) number of electron 184.0000077 magnetization augmentation part 6.1484210 magnetization Broyden mixing: rms(total) = 0.17282E-03 rms(broyden)= 0.17252E-03 rms(prec ) = 0.18622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 8.6277 5.8819 3.1793 2.6515 2.0707 2.0707 1.4050 1.4050 1.0532 1.0532 1.1516 1.1516 1.0792 1.0792 0.7356 0.7356 0.9729 0.9729 0.9034 0.9034 0.7349 0.7349 0.7815 0.7815 0.6402 0.3973 0.4429 0.4429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.31385231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26824515 PAW double counting = 18931.52350715 -18787.06160077 entropy T*S EENTRO = 0.05020519 eigenvalues EBANDS = -2133.31507094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46834190 eV energy without entropy = -383.51854709 energy(sigma->0) = -383.48507696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1425126E-04 (-0.6020371E-07) number of electron 184.0000077 magnetization augmentation part 6.1484172 magnetization Broyden mixing: rms(total) = 0.13268E-03 rms(broyden)= 0.13263E-03 rms(prec ) = 0.14321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6056 8.7024 6.1706 3.4974 2.7074 2.4482 1.9319 1.9319 1.1852 1.1852 1.0546 1.0546 1.1176 1.1176 1.1709 1.1156 0.9267 0.9267 0.7355 0.7355 0.9630 0.8605 0.8605 0.7375 0.7375 0.7654 0.6405 0.3973 0.4429 0.4429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.31726988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26825246 PAW double counting = 18931.51383145 -18787.05190154 entropy T*S EENTRO = 0.05021015 eigenvalues EBANDS = -2133.31170345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46835615 eV energy without entropy = -383.51856630 energy(sigma->0) = -383.48509287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1630540E-04 (-0.9706373E-07) number of electron 184.0000077 magnetization augmentation part 6.1484282 magnetization Broyden mixing: rms(total) = 0.10176E-03 rms(broyden)= 0.10162E-03 rms(prec ) = 0.10833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6068 8.7505 6.4398 3.6582 2.8356 2.5579 1.9329 1.9329 1.1577 1.1577 1.0484 1.0484 1.2025 1.2025 1.1623 1.1623 0.9601 0.9601 0.7357 0.7357 0.8288 0.8288 0.8977 0.7371 0.7371 0.8044 0.8044 0.6402 0.3973 0.4429 0.4429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.32017601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26823905 PAW double counting = 18931.52414743 -18787.06218442 entropy T*S EENTRO = 0.05021249 eigenvalues EBANDS = -2133.30883563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46837246 eV energy without entropy = -383.51858494 energy(sigma->0) = -383.48510995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4441143E-05 (-0.2955618E-07) number of electron 184.0000077 magnetization augmentation part 6.1484282 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14405.13851905 -Hartree energ DENC = -20762.32171855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26825570 PAW double counting = 18931.55027572 -18787.08832592 entropy T*S EENTRO = 0.05021207 eigenvalues EBANDS = -2133.30730058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46837690 eV energy without entropy = -383.51858897 energy(sigma->0) = -383.48511426 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5836 2 -57.4207 3 -57.9648 4 -57.6554 5 -57.5667 6 -58.0285 7 -93.0648 8 -93.5206 9 -93.0486 10 -92.7835 11 -92.7663 12 -93.1880 13 -93.5826 14 -93.1331 15 -92.8182 16 -92.7832 17 -79.3665 18 -79.7096 19 -80.4304 20 -80.2449 21 -79.5274 22 -79.8174 23 -80.5085 24 -80.3012 25 -71.9732 26 -72.2131 27 -72.2430 28 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10.94733 10.20264 10.07746 -0.35753 1.46326 -0.05362 Kinetic 2746.31889 2742.27526 2722.28643 -7.35034 20.82998 3.61066 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5672710 -10.9632911 -10.9754843 0.3051283 0.0471914 0.3414656 in kB -1.8811825 -1.9516818 -1.9538525 0.0543189 0.0084010 0.0607876 external PRESSURE = -1.9289056 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting 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0.317E+02 -.975E-03 0.267E-02 -.290E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30806 10.55527 4.77329 0.003933 -0.000544 -0.000383 7.86712 7.95202 4.04080 -0.003215 -0.004153 0.002236 3.96115 9.13092 3.29257 -0.001733 -0.000633 -0.000212 19.49847 12.76145 7.41664 0.019335 0.008936 -0.002219 16.60664 11.60900 7.44015 0.033424 -0.011123 0.045479 17.99953 15.50353 7.41456 0.000149 0.004427 -0.002899 7.92580 9.81552 4.14633 -0.000381 -0.004309 -0.006016 4.90743 10.72519 3.55848 0.000595 -0.002905 0.000608 10.66963 10.79998 5.28731 -0.009182 -0.000494 -0.001333 13.34089 9.50812 5.29598 -0.002683 0.004665 -0.010878 11.10066 8.45730 7.15377 -0.004093 -0.004744 0.002463 18.31549 11.48512 6.69921 0.024695 0.001008 0.013223 19.42706 14.49414 6.74390 -0.000726 0.006229 -0.006176 19.22242 8.43201 6.64430 0.009473 -0.004473 0.005211 17.27558 6.40399 5.58772 0.000552 0.011758 0.002338 17.12202 7.32227 8.51312 0.009935 -0.001218 0.019667 8.30362 10.47716 2.67905 -0.004881 -0.012659 -0.009977 9.12518 10.22117 5.21034 -0.004711 0.003757 -0.002022 5.64238 11.24154 2.14416 -0.001668 0.002119 -0.002049 3.84709 11.94734 3.96265 0.000722 -0.001805 0.005676 18.24203 11.65057 5.05365 -0.018754 0.004754 0.015968 18.90503 9.98980 7.06252 0.009905 0.011431 0.000539 19.29883 14.27890 5.08685 0.010720 -0.003909 -0.002820 20.85503 15.32170 6.97885 0.002243 0.006317 -0.001718 11.71120 9.54147 5.91200 -0.012742 -0.006107 0.004259 10.22686 9.21344 8.43437 -0.004375 -0.000048 0.004288 13.99437 11.10430 5.38360 -0.060242 0.008759 -0.044631 17.86208 7.38873 6.91593 -0.000526 -0.001682 -0.011562 18.17858 7.69729 9.81769 -0.011650 -0.002821 -0.008338 18.32663 5.15027 5.02836 0.002496 -0.004254 -0.002453 5.95990 9.98295 5.65048 -0.001117 0.001478 -0.002619 6.54343 11.57183 5.13601 0.002231 0.001994 -0.003533 7.53793 10.87978 2.21789 -0.000916 -0.000089 -0.003511 7.71245 7.49223 5.02830 -0.003359 -0.005959 0.003716 8.81861 7.57129 3.63942 0.000217 -0.002790 0.001013 7.06397 7.60981 3.37045 -0.001938 0.001901 -0.000274 3.16569 9.25459 2.54159 0.000602 0.002790 0.000963 3.49500 8.77576 4.22526 -0.000935 0.003716 -0.000736 4.63326 8.33478 2.93814 -0.002563 -0.002372 0.000626 5.08749 11.70364 1.49616 -0.003396 0.002610 -0.000552 2.99546 11.70052 4.35354 -0.001021 -0.006976 0.002976 11.16153 11.19899 3.93930 0.001513 0.003848 -0.000823 10.63597 11.97640 6.20292 -0.000966 0.007180 0.006885 14.06591 8.46362 6.08705 -0.002094 0.006854 -0.007068 13.40849 9.16251 3.84626 -0.010491 -0.027703 -0.028021 10.15645 7.47418 6.54932 0.001313 -0.000420 -0.001088 12.28498 7.77227 7.74261 0.001560 -0.000262 -0.003342 9.27837 9.54308 8.27044 -0.004395 -0.002352 -0.003278 10.70693 9.82120 9.09450 -0.003367 0.001324 0.000197 14.68937 11.40241 4.70230 0.003732 -0.016718 -0.035355 14.17015 11.54794 6.28177 -0.074113 0.009474 -0.016743 19.37396 12.79194 8.51275 0.003242 -0.000663 -0.000060 20.52012 12.38594 7.22996 0.016547 0.009293 -0.000628 18.61362 12.49702 4.72606 -0.004686 -0.004057 0.000569 16.60714 11.40947 8.52133 0.027117 0.020654 0.035491 15.95146 10.86615 6.96263 0.063029 -0.024472 0.031909 16.16958 12.60587 7.27272 0.010145 0.006481 0.013170 17.97687 16.51215 6.97365 0.000962 -0.001371 0.000433 18.06117 15.61375 8.50875 0.000697 0.002756 -0.001686 17.03744 15.02028 7.18678 -0.001488 0.003534 0.000791 19.53879 15.02690 4.51734 0.001842 -0.000363 -0.001507 20.86600 16.02235 7.64823 0.000052 0.003554 0.002000 19.56869 8.33123 5.19287 -0.000240 0.002121 0.004652 20.39829 8.02463 7.46609 0.001261 0.001108 0.002159 16.02259 5.76404 6.08062 -0.000571 0.001600 -0.000781 17.03052 7.26121 4.39391 -0.000200 -0.000250 0.001078 16.00631 8.30981 8.60645 -0.004302 -0.003016 0.005638 16.60638 5.93335 8.68842 0.003672 -0.002627 -0.000854 18.37597 8.66928 10.04126 0.001095 0.001511 -0.001316 18.98927 7.11541 10.01405 0.003922 0.001317 0.002779 19.06512 5.37147 4.36444 -0.003995 -0.000576 -0.002506 18.61281 4.39451 5.64697 -0.005215 -0.000335 -0.007031 ----------------------------------------------------------------------------------- total drift: -0.005001 -0.007668 0.001550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4683768987 eV energy without entropy= -383.5185889733 energy(sigma->0) = -383.48511426 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.178 5 0.673 1.507 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.985 0.239 1.903 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.965 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 732.864 User time (sec): 646.468 System time (sec): 86.396 Elapsed time (sec): 735.857 Maximum memory used (kb): 1305044. Average memory used (kb): N/A Minor page faults: 395927 Major page faults: 0 Voluntary context switches: 13438