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 11:11:59 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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.133 0.456 0.221- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.557 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.86 6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.73 25 1.73 11 0.370 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.612 0.575 0.450- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.77 17 0.277 0.520 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.189 0.562 0.144- 40 0.97 8 1.67 20 0.129 0.597 0.267- 41 0.97 8 1.67 21 0.604 0.584 0.341- 54 0.98 12 1.66 22 0.632 0.500 0.470- 14 1.64 12 1.65 23 0.644 0.714 0.337- 61 0.97 13 1.68 24 0.695 0.769 0.463- 62 0.96 13 1.67 25 0.390 0.476 0.394- 10 1.73 9 1.75 11 1.76 26 0.341 0.460 0.564- 48 1.02 49 1.02 11 1.73 27 0.461 0.556 0.346- 50 1.01 51 1.02 10 1.73 28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.77 29 0.605 0.385 0.653- 70 1.01 69 1.02 16 1.72 30 0.610 0.258 0.333- 71 1.02 72 1.02 15 1.73 31 0.200 0.499 0.378- 1 1.10 32 0.219 0.578 0.342- 1 1.10 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.373 0.337- 2 1.10 35 0.294 0.377 0.245- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.198- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.293- 20 0.97 42 0.372 0.561 0.264- 9 1.48 43 0.355 0.599 0.416- 9 1.49 44 0.470 0.426 0.403- 10 1.50 45 0.445 0.451 0.253- 10 1.50 46 0.339 0.373 0.439- 11 1.49 47 0.410 0.389 0.517- 11 1.49 48 0.310 0.476 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.311- 27 1.01 51 0.462 0.581 0.406- 27 1.02 52 0.647 0.641 0.566- 4 1.10 53 0.687 0.623 0.481- 4 1.10 54 0.618 0.624 0.315- 21 0.98 55 0.558 0.575 0.578- 5 1.10 56 0.538 0.539 0.478- 5 1.10 57 0.540 0.627 0.489- 5 1.10 58 0.598 0.826 0.463- 6 1.10 59 0.602 0.781 0.565- 6 1.10 60 0.567 0.752 0.477- 6 1.10 61 0.651 0.751 0.299- 23 0.97 62 0.695 0.803 0.509- 24 0.96 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.497- 14 1.49 65 0.533 0.289 0.404- 15 1.49 66 0.567 0.364 0.291- 15 1.49 67 0.532 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.632 0.356 0.667- 29 1.01 71 0.634 0.269 0.288- 30 1.02 72 0.619 0.219 0.373- 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) 0.211266170 0.527572840 0.318690350 0.262868520 0.396673770 0.271548420 0.132809630 0.456419330 0.220841920 0.652276160 0.639639710 0.493238900 0.557138620 0.580408710 0.505408270 0.599347370 0.775552790 0.491941990 0.264802760 0.489842410 0.277129210 0.164410450 0.536098150 0.238335400 0.355844710 0.540404350 0.353626510 0.443024570 0.474165030 0.348107290 0.370461100 0.422264310 0.478087540 0.612390320 0.575406870 0.449619490 0.647697960 0.726020110 0.447555550 0.640644850 0.421852580 0.442542800 0.574991640 0.321246690 0.371127120 0.570163750 0.365856230 0.566626530 0.276953890 0.520296620 0.177613700 0.304287390 0.512074980 0.348002350 0.188558270 0.562478530 0.144171250 0.129087470 0.596552940 0.267291700 0.604482840 0.583983230 0.340717960 0.632273880 0.500232700 0.470445530 0.643979680 0.713937640 0.337177760 0.694519810 0.769267430 0.462952090 0.390004850 0.476250990 0.394143200 0.341315120 0.460035410 0.563531910 0.460593480 0.556392140 0.346059840 0.594719130 0.370566510 0.459768410 0.605256910 0.385042170 0.653454730 0.609717590 0.258299370 0.333183730 0.199646190 0.499460200 0.377549320 0.219423670 0.578396620 0.342396740 0.252032630 0.543133800 0.148367130 0.257400030 0.373361380 0.337054220 0.294488630 0.377365950 0.244718350 0.236137220 0.380100920 0.226361890 0.106353340 0.463057660 0.170820800 0.117118630 0.439299500 0.283203760 0.154813190 0.416023930 0.197517900 0.169800180 0.585695570 0.101148060 0.100615680 0.583086670 0.292626230 0.372349680 0.560538110 0.264274660 0.355090530 0.598584130 0.415720300 0.469708750 0.426296350 0.403322680 0.445092700 0.450925520 0.253455780 0.339155720 0.372655580 0.438568010 0.410233320 0.388566820 0.516964420 0.309751630 0.476319880 0.552302500 0.356957560 0.491079720 0.607428350 0.488607570 0.566945160 0.310849270 0.461667600 0.580501630 0.405895650 0.647283440 0.640962610 0.566082090 0.686866780 0.622997320 0.481499760 0.618285010 0.623847130 0.314963230 0.558374140 0.575268090 0.578242020 0.537771450 0.538550430 0.477853140 0.540033310 0.627284820 0.488796140 0.598499750 0.826108700 0.462859420 0.601586720 0.781306280 0.564822520 0.567057990 0.751787840 0.477419260 0.650749960 0.751468350 0.298650860 0.694748330 0.802588740 0.509197930 0.651790300 0.416814860 0.345526310 0.679573510 0.400572540 0.497410430 0.533274120 0.289194070 0.403960850 0.566841000 0.363956830 0.291371790 0.532431430 0.414200130 0.573907090 0.553493700 0.295979700 0.577773450 0.611570650 0.433881350 0.667668100 0.632334970 0.356353520 0.666820380 0.634091770 0.268650460 0.288318530 0.618686130 0.219299470 0.373177360 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) 0.21126617 0.52757284 0.31869035 0.26286852 0.39667377 0.27154842 0.13280963 0.45641933 0.22084192 0.65227616 0.63963971 0.49323890 0.55713862 0.58040871 0.50540827 0.59934737 0.77555279 0.49194199 0.26480276 0.48984241 0.27712921 0.16441045 0.53609815 0.23833540 0.35584471 0.54040435 0.35362651 0.44302457 0.47416503 0.34810729 0.37046110 0.42226431 0.47808754 0.61239032 0.57540687 0.44961949 0.64769796 0.72602011 0.44755555 0.64064485 0.42185258 0.44254280 0.57499164 0.32124669 0.37112712 0.57016375 0.36585623 0.56662653 0.27695389 0.52029662 0.17761370 0.30428739 0.51207498 0.34800235 0.18855827 0.56247853 0.14417125 0.12908747 0.59655294 0.26729170 0.60448284 0.58398323 0.34071796 0.63227388 0.50023270 0.47044553 0.64397968 0.71393764 0.33717776 0.69451981 0.76926743 0.46295209 0.39000485 0.47625099 0.39414320 0.34131512 0.46003541 0.56353191 0.46059348 0.55639214 0.34605984 0.59471913 0.37056651 0.45976841 0.60525691 0.38504217 0.65345473 0.60971759 0.25829937 0.33318373 0.19964619 0.49946020 0.37754932 0.21942367 0.57839662 0.34239674 0.25203263 0.54313380 0.14836713 0.25740003 0.37336138 0.33705422 0.29448863 0.37736595 0.24471835 0.23613722 0.38010092 0.22636189 0.10635334 0.46305766 0.17082080 0.11711863 0.43929950 0.28320376 0.15481319 0.41602393 0.19751790 0.16980018 0.58569557 0.10114806 0.10061568 0.58308667 0.29262623 0.37234968 0.56053811 0.26427466 0.35509053 0.59858413 0.41572030 0.46970875 0.42629635 0.40332268 0.44509270 0.45092552 0.25345578 0.33915572 0.37265558 0.43856801 0.41023332 0.38856682 0.51696442 0.30975163 0.47631988 0.55230250 0.35695756 0.49107972 0.60742835 0.48860757 0.56694516 0.31084927 0.46166760 0.58050163 0.40589565 0.64728344 0.64096261 0.56608209 0.68686678 0.62299732 0.48149976 0.61828501 0.62384713 0.31496323 0.55837414 0.57526809 0.57824202 0.53777145 0.53855043 0.47785314 0.54003331 0.62728482 0.48879614 0.59849975 0.82610870 0.46285942 0.60158672 0.78130628 0.56482252 0.56705799 0.75178784 0.47741926 0.65074996 0.75146835 0.29865086 0.69474833 0.80258874 0.50919793 0.65179030 0.41681486 0.34552631 0.67957351 0.40057254 0.49741043 0.53327412 0.28919407 0.40396085 0.56684100 0.36395683 0.29137179 0.53243143 0.41420013 0.57390709 0.55349370 0.29597970 0.57777345 0.61157065 0.43388135 0.66766810 0.63233497 0.35635352 0.66682038 0.63409177 0.26865046 0.28831853 0.61868613 0.21929947 0.37317736 position of ions in cartesian coordinates (Angst): 6.33798510 10.55145680 4.78035525 7.88605560 7.93347540 4.07322630 3.98428890 9.12838660 3.31262880 19.56828480 12.79279420 7.39858350 16.71415860 11.60817420 7.58112405 17.98042110 15.51105580 7.37912985 7.94408280 9.79684820 4.15693815 4.93231350 10.72196300 3.57503100 10.67534130 10.80808700 5.30439765 13.29073710 9.48330060 5.22160935 11.11383300 8.44528620 7.17131310 18.37170960 11.50813740 6.74429235 19.43093880 14.52040220 6.71333325 19.21934550 8.43705160 6.63814200 17.24974920 6.42493380 5.56690680 17.10491250 7.31712460 8.49939795 8.30861670 10.40593240 2.66420550 9.12862170 10.24149960 5.22003525 5.65674810 11.24957060 2.16256875 3.87262410 11.93105880 4.00937550 18.13448520 11.67966460 5.11076940 18.96821640 10.00465400 7.05668295 19.31939040 14.27875280 5.05766640 20.83559430 15.38534860 6.94428135 11.70014550 9.52501980 5.91214800 10.23945360 9.20070820 8.45297865 13.81780440 11.12784280 5.19089760 17.84157390 7.41133020 6.89652615 18.15770730 7.70084340 9.80182095 18.29152770 5.16598740 4.99775595 5.98938570 9.98920400 5.66323980 6.58271010 11.56793240 5.13595110 7.56097890 10.86267600 2.22550695 7.72200090 7.46722760 5.05581330 8.83465890 7.54731900 3.67077525 7.08411660 7.60201840 3.39542835 3.19060020 9.26115320 2.56231200 3.51355890 8.78599000 4.24805640 4.64439570 8.32047860 2.96276850 5.09400540 11.71391140 1.51722090 3.01847040 11.66173340 4.38939345 11.17049040 11.21076220 3.96411990 10.65271590 11.97168260 6.23580450 14.09126250 8.52592700 6.04984020 13.35278100 9.01851040 3.80183670 10.17467160 7.45311160 6.57852015 12.30699960 7.77133640 7.75446630 9.29254890 9.52639760 8.28453750 10.70872680 9.82159440 9.11142525 14.65822710 11.33890320 4.66273905 13.85002800 11.61003260 6.08843475 19.41850320 12.81925220 8.49123135 20.60600340 12.45994640 7.22249640 18.54855030 12.47694260 4.72444845 16.75122420 11.50536180 8.67363030 16.13314350 10.77100860 7.16779710 16.20099930 12.54569640 7.33194210 17.95499250 16.52217400 6.94289130 18.04760160 15.62612560 8.47233780 17.01173970 15.03575680 7.16128890 19.52249880 15.02936700 4.47976290 20.84244990 16.05177480 7.63796895 19.55370900 8.33629720 5.18289465 20.38720530 8.01145080 7.46115645 15.99822360 5.78388140 6.05941275 17.00523000 7.27913660 4.37057685 15.97294290 8.28400260 8.60860635 16.60481100 5.91959400 8.66660175 18.34711950 8.67762700 10.01502150 18.97004910 7.12707040 10.00230570 19.02275310 5.37300920 4.32477795 18.56058390 4.38598940 5.59766040 -------------------------------------------------------------------------------------------------------- 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 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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 2379 Maximum index for augmentation-charges 1421 (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) : 0.1448671E+04 (-0.4421161E+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 = 14375.89003459 -Hartree energ DENC = -19892.81469316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90572826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01500923 eigenvalues EBANDS = -1104.17475960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.67127151 eV energy without entropy = 1448.65626228 energy(sigma->0) = 1448.66626843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217759E+04 (-0.1140616E+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 = 14375.89003459 -Hartree energ DENC = -19892.81469316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90572826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04927379 eigenvalues EBANDS = -2321.96849898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.91179668 eV energy without entropy = 230.86252289 energy(sigma->0) = 230.89537208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5954221E+03 (-0.5921535E+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 = 14375.89003459 -Hartree energ DENC = -19892.81469316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90572826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03153946 eigenvalues EBANDS = -2917.37283052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.51026918 eV energy without entropy = -364.54180864 energy(sigma->0) = -364.52078233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6896910E+02 (-0.6871770E+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 = 14375.89003459 -Hartree energ DENC = -19892.81469316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90572826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03644432 eigenvalues EBANDS = -2986.34683792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47937173 eV energy without entropy = -433.51581605 energy(sigma->0) = -433.49151983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1544058E+01 (-0.1541546E+01) number of electron 184.0000045 magnetization augmentation part 8.2886270 magnetization Broyden mixing: rms(total) = 0.42670E+01 rms(broyden)= 0.42646E+01 rms(prec ) = 0.44272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -19892.81469316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.90572826 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03710639 eigenvalues EBANDS = -2987.89155826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02343000 eV energy without entropy = -435.06053639 energy(sigma->0) = -435.03579880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599670E+02 (-0.1490170E+02) number of electron 184.0000036 magnetization augmentation part 6.3881920 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20321.78002683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.23387133 PAW double counting = 10134.50888846 -9989.02506633 entropy T*S EENTRO = 0.03332534 eigenvalues EBANDS = -2533.12945813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02672598 eV energy without entropy = -389.06005132 energy(sigma->0) = -389.03783443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3481906E+01 (-0.1301795E+01) number of electron 184.0000036 magnetization augmentation part 6.0987527 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.2895 1.2895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20464.31187271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43818007 PAW double counting = 15039.45388714 -14894.68695936 entropy T*S EENTRO = 0.02283573 eigenvalues EBANDS = -2394.59263086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54481981 eV energy without entropy = -385.56765553 energy(sigma->0) = -385.55243171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1468769E+01 (-0.1963357E+00) number of electron 184.0000035 magnetization augmentation part 6.1915554 magnetization Broyden mixing: rms(total) = 0.42879E+00 rms(broyden)= 0.42874E+00 rms(prec ) = 0.44809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4744 2.2764 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20538.05867118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44866817 PAW double counting = 17271.20931827 -17126.65743915 entropy T*S EENTRO = 0.03440211 eigenvalues EBANDS = -2323.18406891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07605050 eV energy without entropy = -384.11045262 energy(sigma->0) = -384.08751788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5591357E+00 (-0.1040170E+00) number of electron 184.0000035 magnetization augmentation part 6.1679897 magnetization Broyden mixing: rms(total) = 0.10278E+00 rms(broyden)= 0.10264E+00 rms(prec ) = 0.12278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.3201 1.0539 1.0539 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20621.56076949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.59732418 PAW double counting = 18949.45802596 -18805.20505418 entropy T*S EENTRO = 0.03270209 eigenvalues EBANDS = -2242.97088357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51691481 eV energy without entropy = -383.54961690 energy(sigma->0) = -383.52781551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6416863E-01 (-0.1209971E-01) number of electron 184.0000036 magnetization augmentation part 6.1572258 magnetization Broyden mixing: rms(total) = 0.90461E-01 rms(broyden)= 0.90409E-01 rms(prec ) = 0.10719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 2.2912 1.1767 0.9110 0.8846 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20640.92504687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14993177 PAW double counting = 19036.41698932 -18892.14251713 entropy T*S EENTRO = 0.04480410 eigenvalues EBANDS = -2224.12864755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45274618 eV energy without entropy = -383.49755028 energy(sigma->0) = -383.46768088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1475263E-01 (-0.1024177E-01) number of electron 184.0000034 magnetization augmentation part 6.1506371 magnetization Broyden mixing: rms(total) = 0.89147E-01 rms(broyden)= 0.88951E-01 rms(prec ) = 0.10550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 2.1644 1.6530 1.0642 1.0642 0.5908 0.5908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20650.77008468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30488304 PAW double counting = 19029.43077676 -18885.11361146 entropy T*S EENTRO = 0.04072361 eigenvalues EBANDS = -2214.46242101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43799356 eV energy without entropy = -383.47871716 energy(sigma->0) = -383.45156809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2486690E-01 (-0.1523838E-01) number of electron 184.0000035 magnetization augmentation part 6.1523237 magnetization Broyden mixing: rms(total) = 0.67157E-01 rms(broyden)= 0.66902E-01 rms(prec ) = 0.81553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 2.0871 2.0871 1.1450 1.1450 0.8965 0.4407 0.4407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20664.70853500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52339313 PAW double counting = 19009.22539560 -18864.85682737 entropy T*S EENTRO = 0.04574445 eigenvalues EBANDS = -2200.77403766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41312666 eV energy without entropy = -383.45887111 energy(sigma->0) = -383.42837481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4849221E-02 (-0.2540598E-01) number of electron 184.0000034 magnetization augmentation part 6.1508066 magnetization Broyden mixing: rms(total) = 0.84171E-01 rms(broyden)= 0.83944E-01 rms(prec ) = 0.97313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2363 2.5573 2.5573 1.0906 1.0906 0.8561 0.6759 0.6759 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20677.20234765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73998993 PAW double counting = 19013.96868713 -18869.56715788 entropy T*S EENTRO = 0.04338843 eigenvalues EBANDS = -2188.52257757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40827744 eV energy without entropy = -383.45166586 energy(sigma->0) = -383.42274025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1889754E-01 (-0.2921566E-02) number of electron 184.0000035 magnetization augmentation part 6.1483938 magnetization Broyden mixing: rms(total) = 0.47261E-01 rms(broyden)= 0.47200E-01 rms(prec ) = 0.54903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 2.6370 2.6370 1.0993 1.0993 0.9405 0.6968 0.6968 0.4623 0.4623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20696.67952168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06780188 PAW double counting = 19012.12161670 -18867.68792137 entropy T*S EENTRO = 0.04466360 eigenvalues EBANDS = -2169.38775921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38937990 eV energy without entropy = -383.43404350 energy(sigma->0) = -383.40426776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1257531E-02 (-0.1368210E-02) number of electron 184.0000035 magnetization augmentation part 6.1474376 magnetization Broyden mixing: rms(total) = 0.24874E-01 rms(broyden)= 0.24820E-01 rms(prec ) = 0.31288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1920 2.9720 2.5535 1.1057 1.1057 1.0092 0.7819 0.7819 0.5923 0.5923 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20703.52266487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13333685 PAW double counting = 18989.94702992 -18845.50601513 entropy T*S EENTRO = 0.04698554 eigenvalues EBANDS = -2162.62104992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39063743 eV energy without entropy = -383.43762296 energy(sigma->0) = -383.40629927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4396697E-02 (-0.4218840E-03) number of electron 184.0000035 magnetization augmentation part 6.1469200 magnetization Broyden mixing: rms(total) = 0.15025E-01 rms(broyden)= 0.14998E-01 rms(prec ) = 0.21017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 3.3306 2.5276 1.2038 1.2038 1.1204 0.8086 0.8086 0.7815 0.7815 0.4941 0.4941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20710.06434816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19537982 PAW double counting = 18975.41712198 -18830.96634110 entropy T*S EENTRO = 0.04860604 eigenvalues EBANDS = -2156.15719288 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39503412 eV energy without entropy = -383.44364016 energy(sigma->0) = -383.41123614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9696125E-02 (-0.4939357E-03) number of electron 184.0000035 magnetization augmentation part 6.1468314 magnetization Broyden mixing: rms(total) = 0.19610E-01 rms(broyden)= 0.19551E-01 rms(prec ) = 0.23682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 3.4414 2.5050 1.2694 1.2694 0.9053 0.9053 0.8294 0.8294 0.9910 0.8863 0.4889 0.4889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20718.67946192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26188840 PAW double counting = 18959.13361481 -18814.67841023 entropy T*S EENTRO = 0.05187617 eigenvalues EBANDS = -2147.62597766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40473025 eV energy without entropy = -383.45660642 energy(sigma->0) = -383.42202231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6734669E-02 (-0.3730405E-03) number of electron 184.0000035 magnetization augmentation part 6.1460664 magnetization Broyden mixing: rms(total) = 0.94241E-02 rms(broyden)= 0.93869E-02 rms(prec ) = 0.12329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3077 4.1209 2.5872 2.0229 0.9763 0.9763 1.1609 0.9782 0.9782 0.7122 0.7122 0.7949 0.4900 0.4900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20722.53507293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28416099 PAW double counting = 18959.45056688 -18814.99533406 entropy T*S EENTRO = 0.05159802 eigenvalues EBANDS = -2143.79912400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41146492 eV energy without entropy = -383.46306294 energy(sigma->0) = -383.42866426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7193844E-02 (-0.1987789E-03) number of electron 184.0000035 magnetization augmentation part 6.1461165 magnetization Broyden mixing: rms(total) = 0.17656E-01 rms(broyden)= 0.17629E-01 rms(prec ) = 0.19377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 4.3966 2.5592 2.1737 1.1953 1.0228 1.0228 0.9172 0.9172 0.7412 0.7412 0.6472 0.6472 0.4782 0.4782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20727.21845445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30549853 PAW double counting = 18952.57436236 -18808.11719897 entropy T*S EENTRO = 0.05088797 eigenvalues EBANDS = -2139.14549439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41865876 eV energy without entropy = -383.46954674 energy(sigma->0) = -383.43562142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1015369E-02 (-0.6978376E-04) number of electron 184.0000035 magnetization augmentation part 6.1461995 magnetization Broyden mixing: rms(total) = 0.12875E-01 rms(broyden)= 0.12866E-01 rms(prec ) = 0.14350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 4.4938 2.5030 2.2253 1.1262 1.1262 1.1609 1.0728 1.0728 0.7495 0.7495 0.6613 0.6613 0.5147 0.5074 0.5074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20728.29479607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31251904 PAW double counting = 18952.10120433 -18807.64330675 entropy T*S EENTRO = 0.05131115 eigenvalues EBANDS = -2138.07834604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41967413 eV energy without entropy = -383.47098528 energy(sigma->0) = -383.43677785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4375987E-02 (-0.5788175E-04) number of electron 184.0000035 magnetization augmentation part 6.1462150 magnetization Broyden mixing: rms(total) = 0.10368E-01 rms(broyden)= 0.10355E-01 rms(prec ) = 0.12001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 5.6260 2.7371 2.4737 1.2170 1.1005 1.1005 1.0065 1.0065 0.8494 0.8494 0.7206 0.7206 0.6611 0.6611 0.4788 0.4788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20729.52413656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31806320 PAW double counting = 18957.30050651 -18812.84314819 entropy T*S EENTRO = 0.05187450 eigenvalues EBANDS = -2136.85894976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42405012 eV energy without entropy = -383.47592461 energy(sigma->0) = -383.44134162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6001546E-02 (-0.6387944E-04) number of electron 184.0000035 magnetization augmentation part 6.1458211 magnetization Broyden mixing: rms(total) = 0.63597E-02 rms(broyden)= 0.63255E-02 rms(prec ) = 0.70758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 5.6835 2.6125 2.5095 1.2987 1.2585 1.2585 0.9755 0.9755 0.9168 0.6557 0.6557 0.7595 0.7595 0.6636 0.6636 0.4786 0.4786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20731.54288293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31775910 PAW double counting = 18960.48909153 -18816.03049576 entropy T*S EENTRO = 0.05065129 eigenvalues EBANDS = -2134.84591508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43005166 eV energy without entropy = -383.48070295 energy(sigma->0) = -383.44693543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2659290E-02 (-0.2561791E-04) number of electron 184.0000035 magnetization augmentation part 6.1459912 magnetization Broyden mixing: rms(total) = 0.41192E-02 rms(broyden)= 0.41063E-02 rms(prec ) = 0.48700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 6.5468 2.9409 2.3148 1.4161 1.3621 1.3621 1.1634 1.1634 0.8449 0.8449 0.8996 0.6343 0.6343 0.7264 0.4804 0.4804 0.6393 0.6393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20731.81381070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31321711 PAW double counting = 18962.24453023 -18817.78477434 entropy T*S EENTRO = 0.05083874 eigenvalues EBANDS = -2134.57445217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43271095 eV energy without entropy = -383.48354969 energy(sigma->0) = -383.44965720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4180059E-02 (-0.2548405E-04) number of electron 184.0000035 magnetization augmentation part 6.1458881 magnetization Broyden mixing: rms(total) = 0.30989E-02 rms(broyden)= 0.30945E-02 rms(prec ) = 0.34861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 6.8917 3.1485 2.2459 1.7204 1.7204 1.5257 1.1351 1.1351 0.9053 0.9053 0.6390 0.6390 0.8621 0.7826 0.7826 0.4798 0.4798 0.6420 0.6420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20732.69262710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30773919 PAW double counting = 18963.66332977 -18819.20286666 entropy T*S EENTRO = 0.05103326 eigenvalues EBANDS = -2133.69523966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43689101 eV energy without entropy = -383.48792427 energy(sigma->0) = -383.45390210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1971746E-02 (-0.1051113E-04) number of electron 184.0000035 magnetization augmentation part 6.1458820 magnetization Broyden mixing: rms(total) = 0.26757E-02 rms(broyden)= 0.26710E-02 rms(prec ) = 0.29597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 7.0476 3.6754 2.4416 2.4416 1.5302 1.1898 1.1898 1.0251 1.0251 0.9248 0.9248 0.6311 0.6311 0.8666 0.8666 0.7948 0.6498 0.6498 0.4798 0.4798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20732.99842830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30583978 PAW double counting = 18963.76430580 -18819.30421799 entropy T*S EENTRO = 0.05119705 eigenvalues EBANDS = -2133.38929928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43886276 eV energy without entropy = -383.49005981 energy(sigma->0) = -383.45592844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1569066E-02 (-0.7482934E-05) number of electron 184.0000035 magnetization augmentation part 6.1458312 magnetization Broyden mixing: rms(total) = 0.30225E-02 rms(broyden)= 0.30207E-02 rms(prec ) = 0.33129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5025 7.3809 4.1323 2.3820 2.3820 1.5344 1.4158 1.4158 1.1284 1.1284 0.8988 0.8988 1.0125 0.6407 0.6407 0.8091 0.7499 0.7499 0.4798 0.4798 0.6466 0.6466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.10097769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30231381 PAW double counting = 18963.83075826 -18819.37085550 entropy T*S EENTRO = 0.05130902 eigenvalues EBANDS = -2133.28471991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44043183 eV energy without entropy = -383.49174085 energy(sigma->0) = -383.45753483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4932905E-03 (-0.1933580E-05) number of electron 184.0000035 magnetization augmentation part 6.1458282 magnetization Broyden mixing: rms(total) = 0.14439E-02 rms(broyden)= 0.14407E-02 rms(prec ) = 0.16155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 7.7445 4.2258 2.4766 2.4766 1.7103 1.7103 1.1993 1.1993 0.9119 0.9119 1.0603 1.0603 0.6392 0.6392 0.7702 0.7702 0.7775 0.7775 0.4798 0.4798 0.6545 0.6545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.21191326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30153638 PAW double counting = 18963.67201396 -18819.21223475 entropy T*S EENTRO = 0.05115836 eigenvalues EBANDS = -2133.17322599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44092512 eV energy without entropy = -383.49208347 energy(sigma->0) = -383.45797790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2959285E-03 (-0.1975214E-05) number of electron 184.0000035 magnetization augmentation part 6.1458301 magnetization Broyden mixing: rms(total) = 0.66610E-03 rms(broyden)= 0.66021E-03 rms(prec ) = 0.76534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 7.9563 4.6091 2.5687 2.5687 2.0338 2.0338 1.1536 1.1536 1.1163 1.1163 0.9091 0.9091 1.0434 0.6390 0.6390 0.7974 0.7974 0.7645 0.7645 0.4798 0.4798 0.6496 0.6496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.25407168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30086580 PAW double counting = 18963.48701445 -18819.02712628 entropy T*S EENTRO = 0.05105136 eigenvalues EBANDS = -2133.13069489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44122104 eV energy without entropy = -383.49227241 energy(sigma->0) = -383.45823817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3342622E-03 (-0.1800361E-05) number of electron 184.0000035 magnetization augmentation part 6.1457742 magnetization Broyden mixing: rms(total) = 0.11588E-02 rms(broyden)= 0.11549E-02 rms(prec ) = 0.13001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 8.1522 4.8257 2.6593 2.6593 2.0969 2.0969 1.2832 1.2832 1.1282 1.1282 1.0963 0.9167 0.9167 0.6390 0.6390 0.8202 0.8202 0.7557 0.4798 0.4798 0.6552 0.6552 0.6592 0.6592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.30844413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30085592 PAW double counting = 18963.35460325 -18818.89479505 entropy T*S EENTRO = 0.05098273 eigenvalues EBANDS = -2133.07649821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44155531 eV energy without entropy = -383.49253804 energy(sigma->0) = -383.45854955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9473445E-04 (-0.4100203E-06) number of electron 184.0000035 magnetization augmentation part 6.1457780 magnetization Broyden mixing: rms(total) = 0.83720E-03 rms(broyden)= 0.83693E-03 rms(prec ) = 0.93573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 8.2182 4.9357 2.5681 2.5681 2.1726 2.1726 1.2811 1.2811 1.1773 1.1773 1.1495 0.9315 0.9315 0.8157 0.8157 0.6389 0.6389 0.7562 0.7562 0.7563 0.7563 0.4798 0.4798 0.6556 0.6556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.32742512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30113869 PAW double counting = 18963.38604398 -18818.92622633 entropy T*S EENTRO = 0.05102119 eigenvalues EBANDS = -2133.05794265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44165004 eV energy without entropy = -383.49267123 energy(sigma->0) = -383.45865710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5902575E-04 (-0.3330368E-06) number of electron 184.0000035 magnetization augmentation part 6.1457871 magnetization Broyden mixing: rms(total) = 0.27263E-03 rms(broyden)= 0.26995E-03 rms(prec ) = 0.30941E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5717 8.4493 5.2959 2.7015 2.7015 1.8734 1.8734 1.5601 1.5601 1.0678 1.0678 1.1496 1.1496 1.0986 0.8959 0.8959 0.6390 0.6390 0.8853 0.4798 0.4798 0.7880 0.7880 0.7501 0.7501 0.6618 0.6618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.33725178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30110470 PAW double counting = 18963.45395537 -18818.99415823 entropy T*S EENTRO = 0.05103114 eigenvalues EBANDS = -2133.04813046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44170907 eV energy without entropy = -383.49274020 energy(sigma->0) = -383.45871945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5614378E-04 (-0.2677216E-06) number of electron 184.0000035 magnetization augmentation part 6.1458110 magnetization Broyden mixing: rms(total) = 0.45336E-03 rms(broyden)= 0.45216E-03 rms(prec ) = 0.49062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6065 8.4834 5.7347 2.4714 2.4714 2.7572 2.5342 1.6745 1.6745 1.0650 1.0650 1.1616 0.9010 0.9010 0.9856 0.9856 0.6389 0.6389 0.8903 0.8903 0.8456 0.8456 0.4798 0.4798 0.7411 0.7411 0.6594 0.6594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.34365448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30081919 PAW double counting = 18963.28979816 -18818.82996409 entropy T*S EENTRO = 0.05100807 eigenvalues EBANDS = -2133.04151224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44176521 eV energy without entropy = -383.49277328 energy(sigma->0) = -383.45876790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4336750E-04 (-0.1434376E-06) number of electron 184.0000035 magnetization augmentation part 6.1458026 magnetization Broyden mixing: rms(total) = 0.21148E-03 rms(broyden)= 0.21116E-03 rms(prec ) = 0.23047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6100 8.7073 5.9363 3.2820 2.7299 2.2730 1.9370 1.9370 1.5664 1.1155 1.1155 1.1451 1.1451 0.9049 0.9049 0.9671 0.9671 0.6389 0.6389 0.8618 0.8618 0.8598 0.8598 0.4798 0.4798 0.7214 0.7214 0.6614 0.6614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.34700301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30092012 PAW double counting = 18963.42628147 -18818.96644683 entropy T*S EENTRO = 0.05103159 eigenvalues EBANDS = -2133.03833211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44180858 eV energy without entropy = -383.49284017 energy(sigma->0) = -383.45881911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1632620E-04 (-0.7901273E-07) number of electron 184.0000035 magnetization augmentation part 6.1457991 magnetization Broyden mixing: rms(total) = 0.14713E-03 rms(broyden)= 0.14702E-03 rms(prec ) = 0.15898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6160 8.7397 6.1371 3.4335 2.6298 2.3285 2.0881 2.0881 1.3561 1.3561 1.3525 1.1721 1.1721 0.9074 0.9074 0.6389 0.6389 0.9731 0.9731 0.8479 0.8479 0.8495 0.8495 0.8157 0.4798 0.4798 0.7408 0.7408 0.6596 0.6596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.35529684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30098532 PAW double counting = 18963.34205958 -18818.88223426 entropy T*S EENTRO = 0.05103401 eigenvalues EBANDS = -2133.03011290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44182490 eV energy without entropy = -383.49285891 energy(sigma->0) = -383.45883624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9029816E-05 (-0.4338301E-07) number of electron 184.0000035 magnetization augmentation part 6.1457991 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14375.89003459 -Hartree energ DENC = -20733.35925528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30102517 PAW double counting = 18963.27269969 -18818.81289634 entropy T*S EENTRO = 0.05104165 eigenvalues EBANDS = -2133.02618901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44183393 eV energy without entropy = -383.49287559 energy(sigma->0) = -383.45884782 -------------------------------------------------------------------------------------------------------- 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 -57.5378 2 -57.4027 3 -57.9489 4 -57.6815 5 -57.5218 6 -58.0433 7 -93.0305 8 -93.4806 9 -93.0281 10 -92.7452 11 -92.7858 12 -93.1655 13 -93.6069 14 -93.1329 15 -92.8496 16 -92.8028 17 -79.3568 18 -79.6846 19 -80.4220 20 -80.2298 21 -79.5502 22 -79.8235 23 -80.4840 24 -80.3079 25 -71.9784 26 -72.2382 27 -72.2025 28 -71.9556 29 -72.1723 30 -72.3595 31 -41.6791 32 -41.5802 33 -43.4155 34 -41.1995 35 -41.1603 36 -41.2578 37 -41.7564 38 -41.7870 39 -41.7150 40 -44.7026 41 -44.6316 42 -39.7261 43 -39.7837 44 -39.6503 45 -39.7484 46 -39.7242 47 -39.8127 48 -42.9475 49 -42.9266 50 -42.8902 51 -42.9128 52 -41.8194 53 -41.7103 54 -43.6207 55 -41.3948 56 -41.3168 57 -41.4480 58 -41.8210 59 -41.8592 60 -41.7894 61 -44.8251 62 -44.8372 63 -39.8935 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4925.01954 4001.40926 5449.44850 625.99712 -455.75153 1298.71975 Hartree 6911.30321 6124.66191 7697.39377 539.17387 -391.63702 1267.17341 E(xc) -723.93133 -724.21638 -724.05734 0.20635 -0.29290 -0.16288 Local -13825.39351-12114.80592-15117.03717 -1160.27677 827.83937 -2571.12022 n-local -65.37361 -62.37552 -64.44264 -0.22415 0.41600 -1.46440 augment 10.90782 10.17582 10.01304 -0.29842 1.39123 0.00301 Kinetic 2745.74650 2741.72659 2724.51738 -4.13116 17.92601 6.95984 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.9586295 -10.6614935 -11.4017166 0.4468437 -0.1088559 0.1085167 in kB -1.5948126 -1.8979559 -2.0297302 0.0795470 -0.0193785 0.0193181 external PRESSURE = -1.8408329 kB Pullay stress 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0.243E-05 -.764E+02 0.571E+02 -.452E+02 0.822E+02 -.613E+02 0.468E+02 -.574E+01 0.413E+01 -.152E+01 -.161E-03 0.144E-03 -.268E-05 -.699E+02 0.124E+02 0.656E+02 0.752E+02 -.109E+02 -.705E+02 -.515E+01 -.145E+01 0.489E+01 0.385E-03 0.130E-03 -.349E-03 -.337E+02 0.843E+02 -.314E+02 0.354E+02 -.897E+02 0.355E+02 -.181E+01 0.550E+01 -.414E+01 0.129E-03 -.390E-03 0.314E-03 ----------------------------------------------------------------------------------------------- 0.341E+02 -.546E+02 -.328E+02 0.114E-12 -.128E-12 0.000E+00 -.341E+02 0.546E+02 0.328E+02 -.913E-03 0.385E-02 0.179E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.33799 10.55146 4.78036 -0.059623 0.003933 -0.007950 7.88606 7.93348 4.07323 -0.009718 -0.031508 -0.002558 3.98429 9.12839 3.31263 -0.009766 0.007379 0.008250 19.56828 12.79279 7.39858 -0.007371 0.083498 0.012561 16.71416 11.60817 7.58112 0.003756 -0.064343 -0.077879 17.98042 15.51106 7.37913 0.023163 -0.008750 -0.007283 7.94408 9.79685 4.15694 -0.009546 -0.015858 0.010524 4.93231 10.72196 3.57503 0.042698 -0.092856 0.060544 10.67534 10.80809 5.30440 -0.046694 -0.115055 -0.025975 13.29074 9.48330 5.22161 0.122632 -0.135929 0.052604 11.11383 8.44529 7.17131 0.012876 0.044917 -0.028252 18.37171 11.50814 6.74429 -0.081799 -0.046346 -0.130940 19.43094 14.52040 6.71333 -0.043291 -0.043523 -0.054333 19.21935 8.43705 6.63814 0.064019 -0.059319 -0.058690 17.24975 6.42493 5.56691 0.056820 0.037522 -0.018847 17.10491 7.31712 8.49940 -0.010848 -0.023617 -0.069642 8.30862 10.40593 2.66421 0.015787 0.048825 -0.005301 9.12862 10.24150 5.22004 -0.018028 -0.007779 0.008147 5.65675 11.24957 2.16257 -0.096037 0.122493 -0.171960 3.87262 11.93106 4.00938 -0.232294 -0.009162 0.069759 18.13449 11.67966 5.11077 0.057648 -0.067096 0.076777 18.96822 10.00465 7.05668 0.021528 0.052304 0.022382 19.31939 14.27875 5.05767 -0.010806 -0.041952 0.098965 20.83559 15.38535 6.94428 0.003898 -0.208076 -0.259214 11.70015 9.52502 5.91215 -0.163621 0.014247 0.028421 10.23945 9.20071 8.45298 0.106618 0.053312 0.054684 13.81780 11.12784 5.19090 0.050275 -0.013851 0.179936 17.84157 7.41133 6.89653 -0.055678 -0.019600 0.046756 18.15771 7.70084 9.80182 -0.065647 0.096305 -0.001071 18.29153 5.16599 4.99776 -0.050846 -0.091774 0.148308 5.98939 9.98920 5.66324 -0.002566 -0.008958 0.011244 6.58271 11.56793 5.13595 0.003949 0.010168 -0.004482 7.56098 10.86268 2.22551 -0.004576 -0.021065 -0.007980 7.72200 7.46723 5.05581 0.003680 0.015810 0.012563 8.83466 7.54732 3.67078 0.012136 -0.003249 0.005665 7.08412 7.60202 3.39543 -0.000788 -0.011414 0.005482 3.19060 9.26115 2.56231 -0.026129 -0.018459 -0.016781 3.51356 8.78599 4.24806 -0.004905 -0.002556 -0.007524 4.64440 8.32048 2.96277 0.007314 0.016852 -0.002581 5.09401 11.71391 1.51722 0.107440 -0.086570 0.119459 3.01847 11.66173 4.38939 0.152449 0.064270 -0.071673 11.17049 11.21076 3.96412 -0.037203 0.023476 -0.058643 10.65272 11.97168 6.23580 0.009163 0.017004 0.020257 14.09126 8.52593 6.04984 0.027719 -0.023075 0.004237 13.35278 9.01851 3.80184 -0.058805 0.005688 -0.004060 10.17467 7.45311 6.57852 -0.023623 -0.027299 -0.004519 12.30700 7.77134 7.75447 0.009074 0.008972 -0.005739 9.29255 9.52640 8.28454 -0.111764 0.008357 -0.033817 10.70873 9.82159 9.11143 0.010423 -0.064031 -0.055827 14.65823 11.33890 4.66274 0.179466 0.147053 -0.180188 13.85003 11.61003 6.08843 0.049010 0.043660 0.012810 19.41850 12.81925 8.49123 0.094119 0.052431 0.042740 20.60600 12.45995 7.22250 -0.027782 -0.020281 -0.007051 18.54855 12.47694 4.72445 0.015692 0.067885 0.006373 16.75122 11.50536 8.67363 0.024281 -0.035417 0.025267 16.13314 10.77101 7.16780 -0.211360 0.009335 0.095636 16.20100 12.54570 7.33194 -0.080231 0.061036 0.002321 17.95499 16.52217 6.94289 0.017976 -0.014189 -0.019383 18.04760 15.62613 8.47234 0.007185 -0.008355 0.021321 17.01174 15.03576 7.16129 0.048948 -0.037930 -0.019932 19.52250 15.02937 4.47976 0.016128 0.062477 -0.040272 20.84245 16.05177 7.63797 0.015252 0.270400 0.261420 19.55371 8.33630 5.18289 0.018153 -0.008977 0.018209 20.38721 8.01145 7.46116 0.005093 -0.052272 -0.010525 15.99822 5.78388 6.05941 -0.008223 0.008652 0.018979 17.00523 7.27914 4.37058 0.000631 0.012297 0.018655 15.97294 8.28400 8.60861 -0.000072 0.005671 -0.019597 16.60481 5.91959 8.66660 0.034050 0.019456 -0.007125 18.34712 8.67763 10.01502 0.006721 -0.034504 0.012172 18.97005 7.12707 10.00231 0.094014 -0.049319 0.023001 19.02275 5.37301 4.32478 0.056955 0.031645 -0.055905 18.56058 4.38599 5.59766 -0.039098 0.096986 -0.062930 ----------------------------------------------------------------------------------- total drift: 0.004615 -0.029907 0.006580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4418339340 eV energy without entropy= -383.4928755876 energy(sigma->0) = -383.45884782 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.180 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.673 1.511 0.017 2.201 6 0.671 1.502 0.017 2.190 7 0.667 0.962 0.335 1.965 8 0.673 0.962 0.320 1.955 9 0.678 0.963 0.267 1.908 10 0.681 0.990 0.240 1.911 11 0.679 0.981 0.234 1.894 12 0.667 0.964 0.337 1.968 13 0.672 0.956 0.317 1.944 14 0.673 0.965 0.276 1.914 15 0.678 0.979 0.234 1.891 16 0.679 0.978 0.236 1.894 17 1.243 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.951 0.010 4.203 20 1.245 2.942 0.010 4.198 21 1.243 2.948 0.010 4.202 22 1.234 2.979 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.949 0.011 4.204 25 0.974 2.197 0.006 3.177 26 0.964 2.233 0.014 3.211 27 0.971 2.228 0.015 3.213 28 0.975 2.191 0.006 3.171 29 0.962 2.242 0.014 3.218 30 0.964 2.232 0.014 3.209 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 0.155 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 0.162 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 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.166 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 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.157 0.006 0.000 0.164 63 0.152 0.001 0.000 0.152 64 0.153 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 0.152 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.166 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563004. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7972. 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): 711.036 User time (sec): 634.298 System time (sec): 76.738 Elapsed time (sec): 713.940 Maximum memory used (kb): 1302304. Average memory used (kb): N/A Minor page faults: 456958 Major page faults: 0 Voluntary context switches: 13013