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 2024.09.28 22:28:42 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 0.219- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.495- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.553 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 0.476 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 1.73 25 1.76 12 0.610 0.574 0.447- 22 1.65 21 1.65 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 0.582 0.337- 54 0.98 12 1.65 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 1.73 27 0.467 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 0.105 0.463 0.169- 3 1.10 38 0.116 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 0.262- 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 0.473 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 0.531 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 0.416 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 0.377- 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) 0.210250680 0.527747400 0.318202100 0.262216330 0.397584080 0.269341620 0.132017960 0.456544890 0.219451180 0.649946130 0.638056870 0.494503850 0.553353610 0.580360400 0.495596230 0.600003600 0.775143930 0.494350690 0.264191820 0.490782290 0.276351420 0.163544540 0.536272590 0.237232420 0.355634980 0.539959670 0.352417790 0.444829640 0.475528180 0.353220800 0.369995330 0.422866150 0.476852520 0.610453760 0.574215680 0.446568610 0.647578110 0.724692640 0.449635220 0.640766110 0.421599270 0.442948500 0.575873150 0.320208020 0.372556210 0.570776500 0.366111630 0.567590420 0.276815710 0.523996280 0.178612130 0.304135620 0.511049600 0.347370860 0.188048120 0.562065390 0.142928360 0.128199300 0.597440920 0.264060820 0.608187930 0.582494710 0.336922180 0.630138990 0.499456570 0.470839270 0.643257830 0.713960820 0.339184400 0.695225080 0.766049780 0.465312300 0.390381090 0.477052710 0.394053200 0.340882180 0.460700050 0.562258920 0.466801620 0.555262510 0.359406850 0.595429780 0.369402720 0.461063240 0.605969790 0.384861330 0.654518730 0.610924420 0.257511330 0.335295410 0.198631960 0.499154800 0.376709660 0.218064320 0.578586260 0.342404650 0.251232960 0.543982360 0.147870970 0.257060610 0.374650650 0.335229840 0.293942180 0.378612390 0.242543780 0.235440230 0.380488150 0.224628670 0.105495620 0.462705800 0.169402770 0.116485090 0.438779730 0.281621860 0.154425610 0.416746300 0.195824900 0.169570580 0.585177300 0.099687280 0.099822240 0.585063100 0.290169190 0.372033550 0.559948320 0.262483160 0.354503720 0.598845790 0.413508920 0.468839640 0.423098800 0.405836970 0.446929620 0.458202630 0.256401950 0.338509920 0.373696580 0.436594110 0.409462580 0.388631890 0.516170040 0.309259100 0.477159740 0.551325460 0.356906310 0.491064300 0.606291750 0.489660010 0.570176360 0.313345050 0.472618180 0.577385980 0.419369250 0.645806450 0.639596800 0.567579160 0.684006860 0.619231450 0.482043370 0.620487170 0.624857040 0.315119680 0.553534350 0.570385070 0.567743200 0.531272870 0.543414640 0.463819780 0.538932820 0.630334160 0.484779650 0.599257720 0.825582990 0.464978880 0.602068390 0.780668700 0.567281280 0.567941940 0.750976400 0.479150100 0.651309730 0.751335630 0.301231280 0.695553980 0.801100040 0.509928540 0.652312120 0.416532780 0.346217390 0.679943070 0.401213130 0.497732400 0.534103760 0.288171490 0.405447160 0.567717320 0.363056780 0.292979360 0.533587480 0.415501850 0.573748950 0.553553700 0.296710060 0.579275590 0.612555910 0.433452710 0.669482140 0.632983540 0.355752460 0.667608560 0.635544210 0.268560390 0.291048520 0.620480720 0.219732780 0.376546690 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) 0.21025068 0.52774740 0.31820210 0.26221633 0.39758408 0.26934162 0.13201796 0.45654489 0.21945118 0.64994613 0.63805687 0.49450385 0.55335361 0.58036040 0.49559623 0.60000360 0.77514393 0.49435069 0.26419182 0.49078229 0.27635142 0.16354454 0.53627259 0.23723242 0.35563498 0.53995967 0.35241779 0.44482964 0.47552818 0.35322080 0.36999533 0.42286615 0.47685252 0.61045376 0.57421568 0.44656861 0.64757811 0.72469264 0.44963522 0.64076611 0.42159927 0.44294850 0.57587315 0.32020802 0.37255621 0.57077650 0.36611163 0.56759042 0.27681571 0.52399628 0.17861213 0.30413562 0.51104960 0.34737086 0.18804812 0.56206539 0.14292836 0.12819930 0.59744092 0.26406082 0.60818793 0.58249471 0.33692218 0.63013899 0.49945657 0.47083927 0.64325783 0.71396082 0.33918440 0.69522508 0.76604978 0.46531230 0.39038109 0.47705271 0.39405320 0.34088218 0.46070005 0.56225892 0.46680162 0.55526251 0.35940685 0.59542978 0.36940272 0.46106324 0.60596979 0.38486133 0.65451873 0.61092442 0.25751133 0.33529541 0.19863196 0.49915480 0.37670966 0.21806432 0.57858626 0.34240465 0.25123296 0.54398236 0.14787097 0.25706061 0.37465065 0.33522984 0.29394218 0.37861239 0.24254378 0.23544023 0.38048815 0.22462867 0.10549562 0.46270580 0.16940277 0.11648509 0.43877973 0.28162186 0.15442561 0.41674630 0.19582490 0.16957058 0.58517730 0.09968728 0.09982224 0.58506310 0.29016919 0.37203355 0.55994832 0.26248316 0.35450372 0.59884579 0.41350892 0.46883964 0.42309880 0.40583697 0.44692962 0.45820263 0.25640195 0.33850992 0.37369658 0.43659411 0.40946258 0.38863189 0.51617004 0.30925910 0.47715974 0.55132546 0.35690631 0.49106430 0.60629175 0.48966001 0.57017636 0.31334505 0.47261818 0.57738598 0.41936925 0.64580645 0.63959680 0.56757916 0.68400686 0.61923145 0.48204337 0.62048717 0.62485704 0.31511968 0.55353435 0.57038507 0.56774320 0.53127287 0.54341464 0.46381978 0.53893282 0.63033416 0.48477965 0.59925772 0.82558299 0.46497888 0.60206839 0.78066870 0.56728128 0.56794194 0.75097640 0.47915010 0.65130973 0.75133563 0.30123128 0.69555398 0.80110004 0.50992854 0.65231212 0.41653278 0.34621739 0.67994307 0.40121313 0.49773240 0.53410376 0.28817149 0.40544716 0.56771732 0.36305678 0.29297936 0.53358748 0.41550185 0.57374895 0.55355370 0.29671006 0.57927559 0.61255591 0.43345271 0.66948214 0.63298354 0.35575246 0.66760856 0.63554421 0.26856039 0.29104852 0.62048072 0.21973278 0.37654669 position of ions in cartesian coordinates (Angst): 6.30752040 10.55494800 4.77303150 7.86648990 7.95168160 4.04012430 3.96053880 9.13089780 3.29176770 19.49838390 12.76113740 7.41755775 16.60060830 11.60720800 7.43394345 18.00010800 15.50287860 7.41526035 7.92575460 9.81564580 4.14527130 4.90633620 10.72545180 3.55848630 10.66904940 10.79919340 5.28626685 13.34488920 9.51056360 5.29831200 11.09985990 8.45732300 7.15278780 18.31361280 11.48431360 6.69852915 19.42734330 14.49385280 6.74452830 19.22298330 8.43198540 6.64422750 17.27619450 6.40416040 5.58834315 17.12329500 7.32223260 8.51385630 8.30447130 10.47992560 2.67918195 9.12406860 10.22099200 5.21056290 5.64144360 11.24130780 2.14392540 3.84597900 11.94881840 3.96091230 18.24563790 11.64989420 5.05383270 18.90416970 9.98913140 7.06258905 19.29773490 14.27921640 5.08776600 20.85675240 15.32099560 6.97968450 11.71143270 9.54105420 5.91079800 10.22646540 9.21400100 8.43388380 14.00404860 11.10525020 5.39110275 17.86289340 7.38805440 6.91594860 18.17909370 7.69722660 9.81778095 18.32773260 5.15022660 5.02943115 5.95895880 9.98309600 5.65064490 6.54192960 11.57172520 5.13606975 7.53698880 10.87964720 2.21806455 7.71181830 7.49301300 5.02844760 8.81826540 7.57224780 3.63815670 7.06320690 7.60976300 3.36943005 3.16486860 9.25411600 2.54104155 3.49455270 8.77559460 4.22432790 4.63276830 8.33492600 2.93737350 5.08711740 11.70354600 1.49530920 2.99466720 11.70126200 4.35253785 11.16100650 11.19896640 3.93724740 10.63511160 11.97691580 6.20263380 14.06518920 8.46197600 6.08755455 13.40788860 9.16405260 3.84602925 10.15529760 7.47393160 6.54891165 12.28387740 7.77263780 7.74255060 9.27777300 9.54319480 8.26988190 10.70718930 9.82128600 9.09437625 14.68980030 11.40352720 4.70017575 14.17854540 11.54771960 6.29053875 19.37419350 12.79193600 8.51368740 20.52020580 12.38462900 7.23065055 18.61461510 12.49714080 4.72679520 16.60603050 11.40770140 8.51614800 15.93818610 10.86829280 6.95729670 16.16798460 12.60668320 7.27169475 17.97773160 16.51165980 6.97468320 18.06205170 15.61337400 8.50921920 17.03825820 15.01952800 7.18725150 19.53929190 15.02671260 4.51846920 20.86661940 16.02200080 7.64892810 19.56936360 8.33065560 5.19326085 20.39829210 8.02426260 7.46598600 16.02311280 5.76342980 6.08170740 17.03151960 7.26113560 4.39469040 16.00762440 8.31003700 8.60623425 16.60661100 5.93420120 8.68913385 18.37667730 8.66905420 10.04223210 18.98950620 7.11504920 10.01412840 19.06632630 5.37120780 4.36572780 18.61442160 4.39465560 5.64820035 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2383 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) : 0.1449461E+04 (-0.4419884E+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 = 14403.59279685 -Hartree energ DENC = -19921.73747182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93453487 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00970126 eigenvalues EBANDS = -1102.18856992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.46094342 eV energy without entropy = 1449.45124216 energy(sigma->0) = 1449.45770967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224065E+04 (-0.1149589E+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 = 14403.59279685 -Hartree energ DENC = -19921.73747182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93453487 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05500944 eigenvalues EBANDS = -2326.29842864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.39639288 eV energy without entropy = 225.34138344 energy(sigma->0) = 225.37805640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876648E+03 (-0.5843169E+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 = 14403.59279685 -Hartree energ DENC = -19921.73747182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93453487 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02186340 eigenvalues EBANDS = -2913.93011565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.26844016 eV energy without entropy = -362.29030356 energy(sigma->0) = -362.27572796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7098883E+02 (-0.7073616E+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 = 14403.59279685 -Hartree energ DENC = -19921.73747182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93453487 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926831 eigenvalues EBANDS = -2984.93635072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25727032 eV energy without entropy = -433.29653864 energy(sigma->0) = -433.27035976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1597135E+01 (-0.1594479E+01) number of electron 184.0000106 magnetization augmentation part 8.2840485 magnetization Broyden mixing: rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01 rms(prec ) = 0.44186E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -19921.73747182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93453487 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03951123 eigenvalues EBANDS = -2986.53372855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.85440524 eV energy without entropy = -434.89391647 energy(sigma->0) = -434.86757565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584697E+02 (-0.1475586E+02) number of electron 184.0000088 magnetization augmentation part 6.3915895 magnetization Broyden mixing: rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20349.93096288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20574475 PAW double counting = 10119.70579830 -9974.21051212 entropy T*S EENTRO = 0.04949208 eigenvalues EBANDS = -2532.66149950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00743692 eV energy without entropy = -389.05692901 energy(sigma->0) = -389.02393428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3444025E+01 (-0.1354137E+01) number of electron 184.0000087 magnetization augmentation part 6.1001748 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20492.78497007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39342766 PAW double counting = 15010.87751428 -14866.10280744 entropy T*S EENTRO = 0.02835487 eigenvalues EBANDS = -2393.80943415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56341240 eV energy without entropy = -385.59176727 energy(sigma->0) = -385.57286403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1460023E+01 (-0.2248142E+00) number of electron 184.0000087 magnetization augmentation part 6.1955601 magnetization Broyden mixing: rms(total) = 0.43538E+00 rms(broyden)= 0.43531E+00 rms(prec ) = 0.45470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.2705 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20566.14870979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36198179 PAW double counting = 17222.54639265 -17077.98304133 entropy T*S EENTRO = 0.03545286 eigenvalues EBANDS = -2322.74996828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10338965 eV energy without entropy = -384.13884251 energy(sigma->0) = -384.11520727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5411451E+00 (-0.1652882E+00) number of electron 184.0000087 magnetization augmentation part 6.1683676 magnetization Broyden mixing: rms(total) = 0.13111E+00 rms(broyden)= 0.13096E+00 rms(prec ) = 0.14934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.2881 1.1085 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20648.79274076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53888431 PAW double counting = 18912.11450020 -18767.85858204 entropy T*S EENTRO = 0.01857694 eigenvalues EBANDS = -2243.41738566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56224455 eV energy without entropy = -383.58082149 energy(sigma->0) = -383.56843686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7956084E-01 (-0.1711623E-01) number of electron 184.0000087 magnetization augmentation part 6.1596847 magnetization Broyden mixing: rms(total) = 0.91792E-01 rms(broyden)= 0.91734E-01 rms(prec ) = 0.10843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 2.2926 1.1705 0.9855 0.9643 0.9643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20665.92684151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98025607 PAW double counting = 18974.40482606 -18830.11894302 entropy T*S EENTRO = 0.03612413 eigenvalues EBANDS = -2226.69260789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48268371 eV energy without entropy = -383.51880784 energy(sigma->0) = -383.49472509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3338262E-01 (-0.8954733E-02) number of electron 184.0000086 magnetization augmentation part 6.1574267 magnetization Broyden mixing: rms(total) = 0.67066E-01 rms(broyden)= 0.66935E-01 rms(prec ) = 0.82436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 2.1613 1.6769 1.0511 1.0511 0.7695 0.7695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20679.86284672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25525744 PAW double counting = 18993.94545361 -18849.61552343 entropy T*S EENTRO = 0.04364971 eigenvalues EBANDS = -2213.04979415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44930110 eV energy without entropy = -383.49295080 energy(sigma->0) = -383.46385100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1746291E-01 (-0.1979344E-02) number of electron 184.0000087 magnetization augmentation part 6.1540040 magnetization Broyden mixing: rms(total) = 0.67553E-01 rms(broyden)= 0.67342E-01 rms(prec ) = 0.81372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 2.1894 1.6946 1.0034 1.0034 0.9629 0.9629 0.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20694.56385260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50325059 PAW double counting = 18974.16023699 -18829.78374335 entropy T*S EENTRO = 0.04605273 eigenvalues EBANDS = -2198.62828500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43183818 eV energy without entropy = -383.47789091 energy(sigma->0) = -383.44718909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6934706E-02 (-0.1010725E-01) number of electron 184.0000086 magnetization augmentation part 6.1508366 magnetization Broyden mixing: rms(total) = 0.68444E-01 rms(broyden)= 0.68215E-01 rms(prec ) = 0.81621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 2.3064 2.3064 1.1406 1.1406 0.9440 0.7012 0.7012 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20702.47262320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64881185 PAW double counting = 18977.42431876 -18833.03466077 entropy T*S EENTRO = 0.04614227 eigenvalues EBANDS = -2190.87139484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42490348 eV energy without entropy = -383.47104575 energy(sigma->0) = -383.44028423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7903065E-02 (-0.9157840E-02) number of electron 184.0000086 magnetization augmentation part 6.1530480 magnetization Broyden mixing: rms(total) = 0.66692E-01 rms(broyden)= 0.66380E-01 rms(prec ) = 0.75753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 2.6628 2.6628 1.0902 1.0902 0.9381 0.9050 0.9050 0.3753 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20717.52912366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86824849 PAW double counting = 18958.08206692 -18813.65227554 entropy T*S EENTRO = 0.04786047 eigenvalues EBANDS = -2176.06827954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41700041 eV energy without entropy = -383.46486088 energy(sigma->0) = -383.43295390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5838760E-02 (-0.2537303E-02) number of electron 184.0000087 magnetization augmentation part 6.1508694 magnetization Broyden mixing: rms(total) = 0.26874E-01 rms(broyden)= 0.26702E-01 rms(prec ) = 0.34108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 3.2367 2.5192 0.9372 0.9372 1.0643 1.0643 1.0138 0.7347 0.3174 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20730.47878239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05147237 PAW double counting = 18938.32852248 -18793.87584733 entropy T*S EENTRO = 0.04701613 eigenvalues EBANDS = -2163.31804535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41116165 eV energy without entropy = -383.45817778 energy(sigma->0) = -383.42683369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4939638E-02 (-0.6873139E-03) number of electron 184.0000087 magnetization augmentation part 6.1490382 magnetization Broyden mixing: rms(total) = 0.14677E-01 rms(broyden)= 0.14645E-01 rms(prec ) = 0.20365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 3.5383 2.4781 1.2879 1.2879 0.8968 0.8968 0.9852 0.9852 0.7436 0.3243 0.3072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20739.44439702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15454874 PAW double counting = 18924.81625433 -18780.35529867 entropy T*S EENTRO = 0.04758859 eigenvalues EBANDS = -2154.46929970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41610129 eV energy without entropy = -383.46368988 energy(sigma->0) = -383.43196415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1153739E-01 (-0.8524846E-03) number of electron 184.0000086 magnetization augmentation part 6.1477084 magnetization Broyden mixing: rms(total) = 0.27151E-01 rms(broyden)= 0.27050E-01 rms(prec ) = 0.30868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 3.6053 2.4766 1.2843 1.2843 0.9408 0.9408 1.0677 0.8565 0.7618 0.7618 0.3331 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20747.22367888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20711562 PAW double counting = 18914.77079687 -18770.30871261 entropy T*S EENTRO = 0.05044007 eigenvalues EBANDS = -2146.75810220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42763868 eV energy without entropy = -383.47807875 energy(sigma->0) = -383.44445204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4723602E-02 (-0.4606994E-03) number of electron 184.0000087 magnetization augmentation part 6.1482372 magnetization Broyden mixing: rms(total) = 0.11426E-01 rms(broyden)= 0.11404E-01 rms(prec ) = 0.14334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 3.9609 2.5083 1.5690 1.3425 1.0182 1.0182 1.0213 1.0213 0.8040 0.8040 0.7320 0.3299 0.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20749.98796457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21675031 PAW double counting = 18913.64484140 -18769.18161052 entropy T*S EENTRO = 0.05110376 eigenvalues EBANDS = -2144.00998511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43236228 eV energy without entropy = -383.48346604 energy(sigma->0) = -383.44939687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7419881E-02 (-0.3675974E-03) number of electron 184.0000086 magnetization augmentation part 6.1480364 magnetization Broyden mixing: rms(total) = 0.16732E-01 rms(broyden)= 0.16708E-01 rms(prec ) = 0.18821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2526 4.3175 2.4941 2.1845 1.1099 1.0187 1.0187 0.9111 0.9111 0.8221 0.8221 0.6471 0.6471 0.3313 0.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20753.85136064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22991734 PAW double counting = 18910.39205122 -18765.92732105 entropy T*S EENTRO = 0.04975469 eigenvalues EBANDS = -2140.16732616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43978216 eV energy without entropy = -383.48953685 energy(sigma->0) = -383.45636706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1841138E-02 (-0.8525351E-04) number of electron 184.0000087 magnetization augmentation part 6.1482094 magnetization Broyden mixing: rms(total) = 0.87821E-02 rms(broyden)= 0.87731E-02 rms(prec ) = 0.10297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 5.2538 2.6852 2.4678 0.9497 0.9497 1.1897 1.0481 1.0481 0.8688 0.8688 0.7189 0.7189 0.5121 0.3309 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20755.64283140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24117131 PAW double counting = 18909.23134865 -18764.76644999 entropy T*S EENTRO = 0.05035169 eigenvalues EBANDS = -2138.38971601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44162330 eV energy without entropy = -383.49197499 energy(sigma->0) = -383.45840720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5035053E-02 (-0.7516177E-04) number of electron 184.0000087 magnetization augmentation part 6.1480692 magnetization Broyden mixing: rms(total) = 0.36104E-02 rms(broyden)= 0.35819E-02 rms(prec ) = 0.48296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 5.7207 2.7983 2.4116 0.9779 0.9779 1.2976 1.1626 1.1626 0.8749 0.8749 0.9615 0.6717 0.6269 0.6269 0.3308 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20758.09070265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24976175 PAW double counting = 18910.05393222 -18765.58881945 entropy T*S EENTRO = 0.05049533 eigenvalues EBANDS = -2135.95582800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44665835 eV energy without entropy = -383.49715369 energy(sigma->0) = -383.46349013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5088234E-02 (-0.2936007E-04) number of electron 184.0000087 magnetization augmentation part 6.1482973 magnetization Broyden mixing: rms(total) = 0.38977E-02 rms(broyden)= 0.38900E-02 rms(prec ) = 0.47730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 6.3631 3.0860 2.4246 1.8597 0.9700 0.9700 1.2357 0.9981 0.9826 0.9826 0.8215 0.8215 0.7353 0.7353 0.5603 0.3308 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20759.11928254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24490615 PAW double counting = 18911.85980198 -18767.39336439 entropy T*S EENTRO = 0.05052216 eigenvalues EBANDS = -2134.92883239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45174659 eV energy without entropy = -383.50226874 energy(sigma->0) = -383.46858731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5657671E-02 (-0.3860620E-04) number of electron 184.0000087 magnetization augmentation part 6.1479052 magnetization Broyden mixing: rms(total) = 0.31490E-02 rms(broyden)= 0.31424E-02 rms(prec ) = 0.35926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 6.8310 3.3287 2.2501 2.2501 1.2528 1.2528 0.9567 0.9567 1.0177 1.0177 0.8644 0.8644 0.8340 0.7141 0.7141 0.5620 0.3308 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.11079702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24116966 PAW double counting = 18916.63384794 -18772.16734539 entropy T*S EENTRO = 0.05022565 eigenvalues EBANDS = -2133.93900755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45740426 eV energy without entropy = -383.50762991 energy(sigma->0) = -383.47414614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2453971E-02 (-0.1325691E-04) number of electron 184.0000087 magnetization augmentation part 6.1479748 magnetization Broyden mixing: rms(total) = 0.17651E-02 rms(broyden)= 0.17587E-02 rms(prec ) = 0.20827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 7.2726 3.7694 2.4497 2.4497 0.9492 0.9492 1.2250 1.2250 1.0695 1.0695 1.0153 0.8431 0.8431 0.8317 0.7151 0.7151 0.3008 0.3308 0.5621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.40492512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23606155 PAW double counting = 18917.21066240 -18772.74335010 entropy T*S EENTRO = 0.05027959 eigenvalues EBANDS = -2133.64308899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45985823 eV energy without entropy = -383.51013782 energy(sigma->0) = -383.47661809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1603167E-02 (-0.9984695E-05) number of electron 184.0000087 magnetization augmentation part 6.1479588 magnetization Broyden mixing: rms(total) = 0.15167E-02 rms(broyden)= 0.15130E-02 rms(prec ) = 0.17145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 7.6446 3.8142 2.5442 2.5442 1.5121 0.9507 0.9507 1.2018 1.0394 1.0394 0.9078 0.9078 0.9539 0.9539 0.8667 0.7009 0.7009 0.3008 0.3308 0.5610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.60457575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23365570 PAW double counting = 18917.67085971 -18773.20347901 entropy T*S EENTRO = 0.05039095 eigenvalues EBANDS = -2133.44281545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46146140 eV energy without entropy = -383.51185235 energy(sigma->0) = -383.47825838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6503419E-03 (-0.2469962E-05) number of electron 184.0000087 magnetization augmentation part 6.1478386 magnetization Broyden mixing: rms(total) = 0.11885E-02 rms(broyden)= 0.11844E-02 rms(prec ) = 0.13399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5904 7.9266 4.7506 2.6424 2.6424 2.0109 0.9344 0.9344 1.1014 1.1014 1.2316 0.8756 0.8756 0.9908 0.9908 0.8775 0.8775 0.7204 0.7204 0.3008 0.3308 0.5623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.69991111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23326877 PAW double counting = 18916.82941384 -18772.36209939 entropy T*S EENTRO = 0.05034078 eigenvalues EBANDS = -2133.34762706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46211174 eV energy without entropy = -383.51245252 energy(sigma->0) = -383.47889200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6856383E-03 (-0.4128457E-05) number of electron 184.0000087 magnetization augmentation part 6.1478307 magnetization Broyden mixing: rms(total) = 0.10296E-02 rms(broyden)= 0.10278E-02 rms(prec ) = 0.11502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 8.0729 5.0080 2.6145 2.6145 2.0496 0.9366 0.9366 1.2145 1.2145 1.0735 1.0735 0.9604 0.9604 0.8561 0.8561 0.8257 0.8257 0.7094 0.7094 0.3008 0.3308 0.5620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.73857173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23185793 PAW double counting = 18916.79782273 -18772.33078853 entropy T*S EENTRO = 0.05030820 eigenvalues EBANDS = -2133.30792842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46279738 eV energy without entropy = -383.51310558 energy(sigma->0) = -383.47956678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1068143E-03 (-0.4415310E-06) number of electron 184.0000087 magnetization augmentation part 6.1478472 magnetization Broyden mixing: rms(total) = 0.43168E-03 rms(broyden)= 0.42907E-03 rms(prec ) = 0.50157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 8.1672 5.0547 2.6519 2.6519 1.7376 1.7376 0.9195 0.9195 0.9924 0.9924 1.1339 1.1339 0.8509 0.8509 1.0694 0.9006 0.9006 0.8746 0.7126 0.7126 0.3008 0.3308 0.5623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.76378462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23180958 PAW double counting = 18916.86976825 -18772.40273517 entropy T*S EENTRO = 0.05031125 eigenvalues EBANDS = -2133.28277594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46290419 eV energy without entropy = -383.51321544 energy(sigma->0) = -383.47967461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1149061E-03 (-0.3733435E-06) number of electron 184.0000087 magnetization augmentation part 6.1478677 magnetization Broyden mixing: rms(total) = 0.55737E-03 rms(broyden)= 0.55704E-03 rms(prec ) = 0.62497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 8.3550 5.4257 2.9404 2.4305 2.1553 2.1553 0.9304 0.9304 1.0189 1.0189 1.1361 1.1361 1.1430 0.8614 0.8614 0.9329 0.9329 0.8908 0.8908 0.7116 0.7116 0.3008 0.3308 0.5620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.78235661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23152792 PAW double counting = 18916.58923983 -18772.12211249 entropy T*S EENTRO = 0.05029652 eigenvalues EBANDS = -2133.26411671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46301910 eV energy without entropy = -383.51331562 energy(sigma->0) = -383.47978460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1270468E-03 (-0.7737181E-06) number of electron 184.0000087 magnetization augmentation part 6.1478868 magnetization Broyden mixing: rms(total) = 0.28808E-03 rms(broyden)= 0.28503E-03 rms(prec ) = 0.32769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6187 8.4558 5.5786 3.2403 2.6455 2.4648 1.6631 0.9304 0.9304 1.0594 1.0594 1.1637 1.1637 1.0958 1.0958 0.8634 0.8634 0.9096 0.9096 0.8798 0.8798 0.7105 0.7105 0.3008 0.3308 0.5619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.80659304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23164480 PAW double counting = 18916.44219724 -18771.97505981 entropy T*S EENTRO = 0.05035437 eigenvalues EBANDS = -2133.24019214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46314614 eV energy without entropy = -383.51350052 energy(sigma->0) = -383.47993093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3743770E-04 (-0.1802668E-06) number of electron 184.0000087 magnetization augmentation part 6.1478796 magnetization Broyden mixing: rms(total) = 0.22260E-03 rms(broyden)= 0.22215E-03 rms(prec ) = 0.25036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6308 8.5281 5.8584 3.3144 2.4902 2.4902 1.6186 1.6186 1.3047 1.3047 0.9312 0.9312 1.0896 1.0896 0.9948 0.9948 0.8602 0.8602 0.9905 0.8851 0.8851 0.3008 0.3308 0.7109 0.7109 0.7461 0.5619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.82010572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23172844 PAW double counting = 18916.36805174 -18771.90093688 entropy T*S EENTRO = 0.05034935 eigenvalues EBANDS = -2133.22677297 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46318358 eV energy without entropy = -383.51353293 energy(sigma->0) = -383.47996670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2247699E-04 (-0.7828533E-07) number of electron 184.0000087 magnetization augmentation part 6.1478733 magnetization Broyden mixing: rms(total) = 0.92899E-04 rms(broyden)= 0.92214E-04 rms(prec ) = 0.11079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 8.7348 6.1676 3.8971 2.4993 2.4993 1.7679 1.7679 1.1733 1.1733 0.9313 0.9313 1.2723 1.0489 1.0489 1.1295 1.1295 0.8592 0.8592 0.8781 0.8781 0.8147 0.8147 0.7113 0.7113 0.3008 0.3308 0.5619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.82488754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23179690 PAW double counting = 18916.48983217 -18772.02273880 entropy T*S EENTRO = 0.05033367 eigenvalues EBANDS = -2133.22204490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46320606 eV energy without entropy = -383.51353972 energy(sigma->0) = -383.47998395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1918784E-04 (-0.6494899E-07) number of electron 184.0000087 magnetization augmentation part 6.1478669 magnetization Broyden mixing: rms(total) = 0.65687E-04 rms(broyden)= 0.65560E-04 rms(prec ) = 0.77532E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6573 8.7903 6.3543 3.9823 2.4741 2.4741 2.0888 1.3922 1.3922 1.3657 1.3657 0.9317 0.9317 1.0679 1.0679 1.0662 1.0662 0.8600 0.8600 0.3008 0.3308 0.8633 0.8633 0.7116 0.7116 0.9185 0.8062 0.8062 0.5619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.83133132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23182198 PAW double counting = 18916.50084097 -18772.03373359 entropy T*S EENTRO = 0.05033571 eigenvalues EBANDS = -2133.21566145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46322525 eV energy without entropy = -383.51356096 energy(sigma->0) = -383.48000382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6564924E-05 (-0.2765369E-07) number of electron 184.0000087 magnetization augmentation part 6.1478669 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14403.59279685 -Hartree energ DENC = -20760.83119889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23174457 PAW double counting = 18916.49088980 -18772.02377180 entropy T*S EENTRO = 0.05033987 eigenvalues EBANDS = -2133.21573781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46323181 eV energy without entropy = -383.51357168 energy(sigma->0) = -383.48001177 -------------------------------------------------------------------------------------------------------- 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 -57.5852 2 -57.4253 3 -57.9653 4 -57.6583 5 -57.5700 6 -58.0290 7 -93.0686 8 -93.5221 9 -93.0531 10 -92.7941 11 -92.7672 12 -93.1917 13 -93.5831 14 -93.1305 15 -92.8159 16 -92.7788 17 -79.3703 18 -79.7126 19 -80.4289 20 -80.2456 21 -79.5268 22 -79.8157 23 -80.5105 24 -80.2986 25 -71.9742 26 -72.2128 27 -72.2504 28 -71.9282 29 -72.1433 30 -72.3216 31 -41.6979 32 -41.6046 33 -43.4097 34 -41.2202 35 -41.1771 36 -41.2791 37 -41.7615 38 -41.7985 39 -41.7329 40 -44.7507 41 -44.6872 42 -39.7516 43 -39.7246 44 -39.7146 45 -39.7604 46 -39.7169 47 -39.7961 48 -42.9096 49 -42.9248 50 -42.9138 51 -42.9835 52 -41.7741 53 -41.6845 54 -43.5624 55 -41.3904 56 -41.3422 57 -41.5021 58 -41.8236 59 -41.8536 60 -41.8042 61 -44.8327 62 -44.7388 63 -39.9143 64 -39.8416 65 -39.8342 66 -39.8261 67 -39.7258 68 -39.7873 69 -42.9036 70 -42.9089 71 -43.0284 72 -43.0434 E-fermi : -5.1732 XC(G=0): -1.0316 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0703 2.00000 2 -25.0045 2.00000 3 -24.5185 2.00000 4 -24.4486 2.00000 5 -24.1716 2.00000 6 -24.0632 2.00000 7 -23.6613 2.00000 8 -23.5306 2.00000 9 -20.5127 2.00000 10 -20.5081 2.00000 11 -20.3241 2.00000 12 -20.3188 2.00000 13 -19.5405 2.00000 14 -19.5342 2.00000 15 -17.3045 2.00000 16 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0.8395 0.00000 120 0.8557 0.00000 121 0.9117 0.00000 122 0.9222 0.00000 123 0.9352 0.00000 124 1.0503 0.00000 125 1.0632 0.00000 126 1.0821 0.00000 127 1.0971 0.00000 128 1.1172 0.00000 129 1.1619 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641 total augmentation occupancy for first ion, spin component: 1 7.245 -3.069 0.103 0.204 -0.038 0.015 0.032 -0.006 -3.069 1.327 -0.078 -0.160 0.036 -0.008 -0.018 0.004 0.103 -0.078 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.038 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5001.16389 3982.00410 5420.41199 646.00754 -455.69205 1355.03145 Hartree 6977.57197 6117.20163 7666.05769 546.05129 -383.47413 1303.41966 E(xc) -723.81415 -724.12252 -723.90580 0.27628 -0.29749 -0.05771 Local -13970.32302-12088.36101-15053.63243 -1184.25658 817.41828 -2660.23440 n-local -65.33696 -62.98246 -64.73081 -0.03228 -0.28213 -1.21094 augment 10.95363 10.20345 10.07664 -0.35940 1.46747 -0.05864 Kinetic 2746.15250 2742.16502 2721.86988 -7.46354 20.84147 3.50839 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8694003 -11.1290443 -11.0900965 0.2233149 -0.0185980 0.3978100 in kB -1.9349674 -1.9811892 -1.9742557 0.0397544 -0.0033108 0.0708180 external PRESSURE = -1.9634708 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 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0.000E+00 -.128E-12 -.107E-12 -.396E+02 0.587E+02 0.316E+02 -.104E-02 -.419E-03 -.366E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30752 10.55495 4.77303 -0.003706 0.003270 0.001245 7.86649 7.95168 4.04012 -0.006087 0.008962 -0.002581 3.96054 9.13090 3.29177 -0.003476 0.003642 0.003689 19.49838 12.76114 7.41756 0.003299 -0.010275 -0.008441 16.60061 11.60721 7.43394 0.055684 -0.026302 0.086887 18.00011 15.50288 7.41526 0.003804 0.013401 -0.004077 7.92575 9.81565 4.14527 -0.011846 -0.002809 0.004657 4.90634 10.72545 3.55849 0.001629 0.003685 -0.008565 10.66905 10.79919 5.28627 -0.002492 0.020368 0.005254 13.34489 9.51056 5.29831 -0.053852 0.004326 -0.032871 11.09986 8.45732 7.15279 -0.002827 -0.001274 0.008400 18.31361 11.48431 6.69853 0.025251 -0.004322 0.028418 19.42734 14.49385 6.74453 0.023277 0.011384 0.008702 19.22298 8.43199 6.64423 -0.001646 -0.013396 0.008565 17.27619 6.40416 5.58834 -0.005286 -0.007680 0.005935 17.12330 7.32223 8.51386 -0.004176 0.004316 -0.001489 8.30447 10.47993 2.67918 -0.016868 -0.019341 -0.007292 9.12407 10.22099 5.21056 0.008408 0.002489 -0.005293 5.64144 11.24131 2.14393 -0.001201 0.004549 -0.006237 3.84598 11.94882 3.96091 -0.000247 -0.016654 0.010547 18.24564 11.64989 5.05383 -0.026662 -0.007816 -0.008869 18.90417 9.98913 7.06259 0.003917 0.028523 0.003757 19.29773 14.27922 5.08777 0.012281 -0.006919 -0.004990 20.85675 15.32100 6.97968 -0.022244 -0.001867 -0.003105 11.71143 9.54105 5.91080 0.014930 0.005484 -0.003062 10.22647 9.21400 8.43388 0.001795 -0.002052 0.000254 14.00405 11.10525 5.39110 -0.116301 -0.056889 -0.068282 17.86289 7.38805 6.91595 0.003608 0.007947 0.004136 18.17909 7.69723 9.81778 0.002171 0.004264 0.006675 18.32773 5.15023 5.02943 -0.000660 -0.007446 0.001061 5.95896 9.98310 5.65064 0.003427 0.000687 -0.009746 6.54193 11.57173 5.13607 0.005837 -0.000059 -0.006290 7.53699 10.87965 2.21806 0.004901 0.000433 -0.004589 7.71182 7.49301 5.02845 -0.000216 -0.005379 -0.007848 8.81827 7.57225 3.63816 -0.001302 -0.009229 0.004767 7.06321 7.60976 3.36943 0.003358 0.001656 0.006157 3.16487 9.25412 2.54104 0.000062 0.004659 -0.001453 3.49455 8.77559 4.22433 -0.002787 0.001078 0.002995 4.63277 8.33493 2.93737 0.000039 -0.002331 -0.000016 5.08712 11.70355 1.49531 0.000274 -0.001791 0.006457 2.99467 11.70126 4.35254 0.005217 -0.002563 0.000533 11.16101 11.19897 3.93725 -0.003403 -0.001437 0.015542 10.63511 11.97692 6.20263 0.001119 -0.011517 -0.009413 14.06519 8.46198 6.08755 0.004178 0.009110 -0.003837 13.40789 9.16405 3.84603 0.001712 -0.004076 0.011981 10.15530 7.47393 6.54891 0.003412 0.003268 -0.001456 12.28388 7.77264 7.74255 0.002576 -0.002175 -0.004784 9.27777 9.54319 8.26988 -0.000576 0.000685 0.000494 10.70719 9.82129 9.09438 -0.011888 -0.003527 -0.008527 14.68980 11.40353 4.70018 0.005270 0.005843 0.013068 14.17855 11.54772 6.29054 -0.056726 0.012714 -0.068266 19.37419 12.79194 8.51369 0.003894 -0.000090 0.000400 20.52021 12.38463 7.23065 -0.002081 0.011178 0.000449 18.61462 12.49714 4.72680 0.005341 0.011906 -0.007024 16.60603 11.40770 8.51615 0.010912 0.017112 0.009706 15.93819 10.86829 6.95730 0.123271 -0.001449 0.052507 16.16798 12.60668 7.27169 0.008067 0.014039 0.006483 17.97773 16.51166 6.97468 -0.000882 -0.001918 -0.001709 18.06205 15.61337 8.50922 -0.000906 0.001236 0.004315 17.03826 15.01953 7.18725 -0.004719 0.003263 0.000785 19.53929 15.02671 4.51847 0.003094 0.003807 -0.006134 20.86662 16.02200 7.64893 0.000982 0.000009 -0.002223 19.56936 8.33066 5.19326 0.001507 0.003605 -0.002094 20.39829 8.02426 7.46599 0.007128 0.001758 0.005549 16.02311 5.76343 6.08171 0.006141 0.006143 -0.006088 17.03152 7.26114 4.39469 -0.002251 0.001772 -0.004421 16.00762 8.31004 8.60623 -0.003591 -0.002809 0.005833 16.60661 5.93420 8.68913 0.002895 -0.010888 -0.000567 18.37668 8.66905 10.04223 -0.000344 -0.002453 -0.004005 18.98951 7.11505 10.01413 0.006120 0.000579 0.004650 19.06633 5.37121 4.36573 -0.000805 0.002390 -0.007681 18.61442 4.39466 5.64820 -0.008737 0.003189 -0.007528 ----------------------------------------------------------------------------------- total drift: -0.013095 -0.007967 0.016737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4632318108 eV energy without entropy= -383.5135716844 energy(sigma->0) = -383.48001177 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 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 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.963 2.234 0.014 3.212 27 0.964 2.236 0.014 3.214 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.217 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 0.151 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 0.165 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 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 709.707 User time (sec): 631.832 System time (sec): 77.875 Elapsed time (sec): 710.400 Maximum memory used (kb): 1304848. Average memory used (kb): N/A Minor page faults: 392568 Major page faults: 0 Voluntary context switches: 12384