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 11:37:01 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- 39 1.10 37 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 1.88 5 0.557 0.581 0.506- 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 1.49 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 1.74 11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.612 0.575 0.450- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88 14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.570 0.366 0.566- 68 1.49 67 1.49 29 1.72 28 1.76 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 0.563 0.144- 40 0.97 8 1.67 20 0.129 0.596 0.268- 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 1.67 24 0.694 0.769 0.463- 62 0.97 13 1.67 25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.72 27 0.460 0.556 0.345- 51 1.02 50 1.02 10 1.73 28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76 29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.72 30 0.610 0.258 0.333- 72 1.02 71 1.02 15 1.73 31 0.200 0.499 0.378- 1 1.10 32 0.220 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 0.295 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 1.49 43 0.355 0.599 0.416- 9 1.49 44 0.470 0.426 0.403- 10 1.50 45 0.445 0.450 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 1.02 51 0.461 0.581 0.405- 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 0.559 0.576 0.579- 5 1.10 56 0.538 0.538 0.479- 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 0.298- 23 0.97 62 0.695 0.803 0.509- 24 0.97 63 0.652 0.417 0.346- 14 1.49 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 1.02 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) 0.211323380 0.527564670 0.318717490 0.262923460 0.396601860 0.271693040 0.132854510 0.456404450 0.220931120 0.652397550 0.639807400 0.493184770 0.557396890 0.580514730 0.505912380 0.599312460 0.775554290 0.491801330 0.264837020 0.489783130 0.277201810 0.164489770 0.536022780 0.238456900 0.355838100 0.540348820 0.353680330 0.442949120 0.473977770 0.347878880 0.370496930 0.422233670 0.478196500 0.612484230 0.575475200 0.449586220 0.647644110 0.726076990 0.447324820 0.640662490 0.421840930 0.442422950 0.574961060 0.321331660 0.370966100 0.570102970 0.365815110 0.566441130 0.276959800 0.520100180 0.177574360 0.304274330 0.512108440 0.348038160 0.188573450 0.562570130 0.144138080 0.129071360 0.596483120 0.267546540 0.604273930 0.584042170 0.340985260 0.632418640 0.500247920 0.470445320 0.644020700 0.713928260 0.337133010 0.694475970 0.769368050 0.462624030 0.389876360 0.476196280 0.394246030 0.341395360 0.460027810 0.563621980 0.460214780 0.556389580 0.345333040 0.594651810 0.370650940 0.459770720 0.605206750 0.385117820 0.653392770 0.609610470 0.258300740 0.333146950 0.199710530 0.499455310 0.377630300 0.219521390 0.578410110 0.342404820 0.252098490 0.543063460 0.148403310 0.257434360 0.373295220 0.337167730 0.294528590 0.377284340 0.244885070 0.236185860 0.380071450 0.226489850 0.106403200 0.463066290 0.170905350 0.117161420 0.439325840 0.283314550 0.154848050 0.416004240 0.197636620 0.169855460 0.585684740 0.101326500 0.100715030 0.583001950 0.292747670 0.372358530 0.560595960 0.264327180 0.355145730 0.598586130 0.415895580 0.469805690 0.426456850 0.403216160 0.444972420 0.450499480 0.253255440 0.339209640 0.372603200 0.438705070 0.410285450 0.388578980 0.516994160 0.309746270 0.476268050 0.552343050 0.356979560 0.491032950 0.607452800 0.488632370 0.566897420 0.310558180 0.461008070 0.580725820 0.405022780 0.647420170 0.641085530 0.566008030 0.686993670 0.623206040 0.481446930 0.618146780 0.623825070 0.314961840 0.558660190 0.575505730 0.579025110 0.538114810 0.538221670 0.478831520 0.540073910 0.627096900 0.489045960 0.598455060 0.826135800 0.462683760 0.601547690 0.781339360 0.564680110 0.567036750 0.751818250 0.477284770 0.650710390 0.751499050 0.298470820 0.694701890 0.802829620 0.509315490 0.651755180 0.416832830 0.345516290 0.679543720 0.400502320 0.497367740 0.533211750 0.289266960 0.403874500 0.566780600 0.364003470 0.291311890 0.532339000 0.414148300 0.573893000 0.553499170 0.295938410 0.577667630 0.611507300 0.433855100 0.667555210 0.632312460 0.356392120 0.666779770 0.634014390 0.268686170 0.288089650 0.618549030 0.219321460 0.372923940 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) 0.21132338 0.52756467 0.31871749 0.26292346 0.39660186 0.27169304 0.13285451 0.45640445 0.22093112 0.65239755 0.63980740 0.49318477 0.55739689 0.58051473 0.50591238 0.59931246 0.77555429 0.49180133 0.26483702 0.48978313 0.27720181 0.16448977 0.53602278 0.23845690 0.35583810 0.54034882 0.35368033 0.44294912 0.47397777 0.34787888 0.37049693 0.42223367 0.47819650 0.61248423 0.57547520 0.44958622 0.64764411 0.72607699 0.44732482 0.64066249 0.42184093 0.44242295 0.57496106 0.32133166 0.37096610 0.57010297 0.36581511 0.56644113 0.27695980 0.52010018 0.17757436 0.30427433 0.51210844 0.34803816 0.18857345 0.56257013 0.14413808 0.12907136 0.59648312 0.26754654 0.60427393 0.58404217 0.34098526 0.63241864 0.50024792 0.47044532 0.64402070 0.71392826 0.33713301 0.69447597 0.76936805 0.46262403 0.38987636 0.47619628 0.39424603 0.34139536 0.46002781 0.56362198 0.46021478 0.55638958 0.34533304 0.59465181 0.37065094 0.45977072 0.60520675 0.38511782 0.65339277 0.60961047 0.25830074 0.33314695 0.19971053 0.49945531 0.37763030 0.21952139 0.57841011 0.34240482 0.25209849 0.54306346 0.14840331 0.25743436 0.37329522 0.33716773 0.29452859 0.37728434 0.24488507 0.23618586 0.38007145 0.22648985 0.10640320 0.46306629 0.17090535 0.11716142 0.43932584 0.28331455 0.15484805 0.41600424 0.19763662 0.16985546 0.58568474 0.10132650 0.10071503 0.58300195 0.29274767 0.37235853 0.56059596 0.26432718 0.35514573 0.59858613 0.41589558 0.46980569 0.42645685 0.40321616 0.44497242 0.45049948 0.25325544 0.33920964 0.37260320 0.43870507 0.41028545 0.38857898 0.51699416 0.30974627 0.47626805 0.55234305 0.35697956 0.49103295 0.60745280 0.48863237 0.56689742 0.31055818 0.46100807 0.58072582 0.40502278 0.64742017 0.64108553 0.56600803 0.68699367 0.62320604 0.48144693 0.61814678 0.62382507 0.31496184 0.55866019 0.57550573 0.57902511 0.53811481 0.53822167 0.47883152 0.54007391 0.62709690 0.48904596 0.59845506 0.82613580 0.46268376 0.60154769 0.78133936 0.56468011 0.56703675 0.75181825 0.47728477 0.65071039 0.75149905 0.29847082 0.69470189 0.80282962 0.50931549 0.65175518 0.41683283 0.34551629 0.67954372 0.40050232 0.49736774 0.53321175 0.28926696 0.40387450 0.56678060 0.36400347 0.29131189 0.53233900 0.41414830 0.57389300 0.55349917 0.29593841 0.57766763 0.61150730 0.43385510 0.66755521 0.63231246 0.35639212 0.66677977 0.63401439 0.26868617 0.28808965 0.61854903 0.21932146 0.37292394 position of ions in cartesian coordinates (Angst): 6.33970140 10.55129340 4.78076235 7.88770380 7.93203720 4.07539560 3.98563530 9.12808900 3.31396680 19.57192650 12.79614800 7.39777155 16.72190670 11.61029460 7.58868570 17.97937380 15.51108580 7.37701995 7.94511060 9.79566260 4.15802715 4.93469310 10.72045560 3.57685350 10.67514300 10.80697640 5.30520495 13.28847360 9.47955540 5.21818320 11.11490790 8.44467340 7.17294750 18.37452690 11.50950400 6.74379330 19.42932330 14.52153980 6.70987230 19.21987470 8.43681860 6.63634425 17.24883180 6.42663320 5.56449150 17.10308910 7.31630220 8.49661695 8.30879400 10.40200360 2.66361540 9.12822990 10.24216880 5.22057240 5.65720350 11.25140260 2.16207120 3.87214080 11.92966240 4.01319810 18.12821790 11.68084340 5.11477890 18.97255920 10.00495840 7.05667980 19.32062100 14.27856520 5.05699515 20.83427910 15.38736100 6.93936045 11.69629080 9.52392560 5.91369045 10.24186080 9.20055620 8.45432970 13.80644340 11.12779160 5.17999560 17.83955430 7.41301880 6.89656080 18.15620250 7.70235640 9.80089155 18.28831410 5.16601480 4.99720425 5.99131590 9.98910620 5.66445450 6.58564170 11.56820220 5.13607230 7.56295470 10.86126920 2.22604965 7.72303080 7.46590440 5.05751595 8.83585770 7.54568680 3.67327605 7.08557580 7.60142900 3.39734775 3.19209600 9.26132580 2.56358025 3.51484260 8.78651680 4.24971825 4.64544150 8.32008480 2.96454930 5.09566380 11.71369480 1.51989750 3.02145090 11.66003900 4.39121505 11.17075590 11.21191920 3.96490770 10.65437190 11.97172260 6.23843370 14.09417070 8.52913700 6.04824240 13.34917260 9.00998960 3.79883160 10.17628920 7.45206400 6.58057605 12.30856350 7.77157960 7.75491240 9.29238810 9.52536100 8.28514575 10.70938680 9.82065900 9.11179200 14.65897110 11.33794840 4.65837270 13.83024210 11.61451640 6.07534170 19.42260510 12.82171060 8.49012045 20.60981010 12.46412080 7.22170395 18.54440340 12.47650140 4.72442760 16.75980570 11.51011460 8.68537665 16.14344430 10.76443340 7.18247280 16.20221730 12.54193800 7.33568940 17.95365180 16.52271600 6.94025640 18.04643070 15.62678720 8.47020165 17.01110250 15.03636500 7.15927155 19.52131170 15.02998100 4.47706230 20.84105670 16.05659240 7.63973235 19.55265540 8.33665660 5.18274435 20.38631160 8.01004640 7.46051610 15.99635250 5.78533920 6.05811750 17.00341800 7.28006940 4.36967835 15.97017000 8.28296600 8.60839500 16.60497510 5.91876820 8.66501445 18.34521900 8.67710200 10.01332815 18.96937380 7.12784240 10.00169655 19.02043170 5.37372340 4.32134475 18.55647090 4.38642920 5.59385910 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2381 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) : 0.1448297E+04 (-0.4421017E+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 = 14373.81387493 -Hartree energ DENC = -19891.20897375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88408900 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01540904 eigenvalues EBANDS = -1104.05702060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.29733081 eV energy without entropy = 1448.28192177 energy(sigma->0) = 1448.29219446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217531E+04 (-0.1140367E+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 = 14373.81387493 -Hartree energ DENC = -19891.20897375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88408900 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04617323 eigenvalues EBANDS = -2321.61891193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.76620366 eV energy without entropy = 230.72003043 energy(sigma->0) = 230.75081259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5952832E+03 (-0.5919761E+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 = 14373.81387493 -Hartree energ DENC = -19891.20897375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88408900 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03180689 eigenvalues EBANDS = -2916.88777339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.51702413 eV energy without entropy = -364.54883102 energy(sigma->0) = -364.52762643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6892417E+02 (-0.6867206E+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 = 14373.81387493 -Hartree energ DENC = -19891.20897375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88408900 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03659395 eigenvalues EBANDS = -2985.81673467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.44119835 eV energy without entropy = -433.47779230 energy(sigma->0) = -433.45339633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1544508E+01 (-0.1542003E+01) number of electron 184.0000059 magnetization augmentation part 8.2862837 magnetization Broyden mixing: rms(total) = 0.42656E+01 rms(broyden)= 0.42632E+01 rms(prec ) = 0.44257E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -19891.20897375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88408900 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03725011 eigenvalues EBANDS = -2987.36189833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98570585 eV energy without entropy = -435.02295596 energy(sigma->0) = -434.99812255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596669E+02 (-0.1489646E+02) number of electron 184.0000049 magnetization augmentation part 6.3861559 magnetization Broyden mixing: rms(total) = 0.20811E+01 rms(broyden)= 0.20803E+01 rms(prec ) = 0.21193E+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 = 14373.81387493 -Hartree energ DENC = -20320.03088802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20308821 PAW double counting = 10133.18956279 -9987.70320527 entropy T*S EENTRO = 0.03428299 eigenvalues EBANDS = -2532.76743668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01901546 eV energy without entropy = -389.05329845 energy(sigma->0) = -389.03044312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3476572E+01 (-0.1305829E+01) number of electron 184.0000048 magnetization augmentation part 6.0967439 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 1.2899 1.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20462.48800745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.40210898 PAW double counting = 15034.58630456 -14889.81579916 entropy T*S EENTRO = 0.02241354 eigenvalues EBANDS = -2394.30504447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.54244347 eV energy without entropy = -385.56485701 energy(sigma->0) = -385.54991465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1470894E+01 (-0.1939609E+00) number of electron 184.0000047 magnetization augmentation part 6.1902222 magnetization Broyden mixing: rms(total) = 0.42973E+00 rms(broyden)= 0.42967E+00 rms(prec ) = 0.44927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 2.2671 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20536.19700458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41205143 PAW double counting = 17266.59274810 -17122.03577126 entropy T*S EENTRO = 0.03981812 eigenvalues EBANDS = -2322.93897205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07154971 eV energy without entropy = -384.11136783 energy(sigma->0) = -384.08482242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5485914E+00 (-0.1276512E+00) number of electron 184.0000048 magnetization augmentation part 6.1663326 magnetization Broyden mixing: rms(total) = 0.10591E+00 rms(broyden)= 0.10577E+00 rms(prec ) = 0.12586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.3242 1.0585 1.0585 0.8557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20619.12479047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52773635 PAW double counting = 18931.83961594 -18787.58007517 entropy T*S EENTRO = 0.02903452 eigenvalues EBANDS = -2243.27006004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52295834 eV energy without entropy = -383.55199286 energy(sigma->0) = -383.53263652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6542880E-01 (-0.1345805E-01) number of electron 184.0000048 magnetization augmentation part 6.1553309 magnetization Broyden mixing: rms(total) = 0.91502E-01 rms(broyden)= 0.91447E-01 rms(prec ) = 0.10794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 2.2934 1.1660 0.9107 0.8579 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20638.87724380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10911582 PAW double counting = 19034.93934764 -18890.66142040 entropy T*S EENTRO = 0.04101995 eigenvalues EBANDS = -2224.06392926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45752955 eV energy without entropy = -383.49854949 energy(sigma->0) = -383.47120286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2745459E-01 (-0.1026381E-01) number of electron 184.0000048 magnetization augmentation part 6.1496409 magnetization Broyden mixing: rms(total) = 0.64521E-01 rms(broyden)= 0.64435E-01 rms(prec ) = 0.80703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 2.1824 1.5957 1.0843 1.0843 0.7383 0.5700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20648.37951346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25442902 PAW double counting = 19025.05573829 -18880.73576965 entropy T*S EENTRO = 0.04380199 eigenvalues EBANDS = -2214.72434166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43007496 eV energy without entropy = -383.47387695 energy(sigma->0) = -383.44467562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1981678E-01 (-0.5630690E-02) number of electron 184.0000047 magnetization augmentation part 6.1505924 magnetization Broyden mixing: rms(total) = 0.79104E-01 rms(broyden)= 0.78991E-01 rms(prec ) = 0.93083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 2.1067 2.1067 1.0809 1.0809 0.6988 0.6988 0.5429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20664.44928966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50950421 PAW double counting = 19006.87285819 -18862.49234635 entropy T*S EENTRO = 0.04725403 eigenvalues EBANDS = -2198.95381912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41025818 eV energy without entropy = -383.45751221 energy(sigma->0) = -383.42600952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9589188E-02 (-0.2051241E-01) number of electron 184.0000048 magnetization augmentation part 6.1502159 magnetization Broyden mixing: rms(total) = 0.57242E-01 rms(broyden)= 0.56921E-01 rms(prec ) = 0.69955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 2.5507 2.5507 1.1094 1.1094 0.9591 0.6416 0.6416 0.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20675.04995477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69226693 PAW double counting = 19000.60641746 -18856.20497795 entropy T*S EENTRO = 0.04864234 eigenvalues EBANDS = -2188.54864352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40066899 eV energy without entropy = -383.44931133 energy(sigma->0) = -383.41688311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1583399E-01 (-0.4580819E-02) number of electron 184.0000048 magnetization augmentation part 6.1476092 magnetization Broyden mixing: rms(total) = 0.25289E-01 rms(broyden)= 0.25088E-01 rms(prec ) = 0.34075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 2.7823 2.5773 1.1362 1.1362 1.0508 0.8645 0.6303 0.6303 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20693.61325776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00439584 PAW double counting = 19000.50255292 -18856.06406550 entropy T*S EENTRO = 0.04920542 eigenvalues EBANDS = -2170.31924645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38483501 eV energy without entropy = -383.43404042 energy(sigma->0) = -383.40123681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3540621E-02 (-0.9317895E-03) number of electron 184.0000048 magnetization augmentation part 6.1445343 magnetization Broyden mixing: rms(total) = 0.19663E-01 rms(broyden)= 0.19632E-01 rms(prec ) = 0.26460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 3.0869 2.5422 1.1722 1.1722 1.0211 0.8813 0.8813 0.6134 0.6134 0.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20703.72003640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12938731 PAW double counting = 18986.33989635 -18841.89409586 entropy T*S EENTRO = 0.05162306 eigenvalues EBANDS = -2160.35073061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38837563 eV energy without entropy = -383.43999869 energy(sigma->0) = -383.40558332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6718171E-02 (-0.5183191E-03) number of electron 184.0000048 magnetization augmentation part 6.1447615 magnetization Broyden mixing: rms(total) = 0.14700E-01 rms(broyden)= 0.14674E-01 rms(prec ) = 0.19417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 3.3689 2.5455 1.3131 1.3131 0.9861 0.9861 0.8179 0.8179 0.6097 0.6097 0.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20711.38515499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18015994 PAW double counting = 18964.15459568 -18819.69736223 entropy T*S EENTRO = 0.05072033 eigenvalues EBANDS = -2152.75363304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39509380 eV energy without entropy = -383.44581413 energy(sigma->0) = -383.41200058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6677628E-02 (-0.2346935E-03) number of electron 184.0000048 magnetization augmentation part 6.1449314 magnetization Broyden mixing: rms(total) = 0.13413E-01 rms(broyden)= 0.13407E-01 rms(prec ) = 0.16663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 3.6600 2.5166 1.4612 1.4612 1.0951 1.0951 0.9470 0.8403 0.8403 0.6094 0.6094 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20717.14919854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22084086 PAW double counting = 18953.16512313 -18808.70322737 entropy T*S EENTRO = 0.05036004 eigenvalues EBANDS = -2147.04125008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40177143 eV energy without entropy = -383.45213147 energy(sigma->0) = -383.41855811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7573891E-02 (-0.1934577E-03) number of electron 184.0000048 magnetization augmentation part 6.1452884 magnetization Broyden mixing: rms(total) = 0.13403E-01 rms(broyden)= 0.13368E-01 rms(prec ) = 0.16278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 4.8165 2.5596 2.3033 1.1161 1.1161 1.0150 0.9440 0.9440 0.7331 0.7331 0.6239 0.6239 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20721.43226212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24841912 PAW double counting = 18952.44404091 -18807.98058174 entropy T*S EENTRO = 0.05187572 eigenvalues EBANDS = -2142.79641773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40934532 eV energy without entropy = -383.46122104 energy(sigma->0) = -383.42663722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7184527E-02 (-0.1634099E-03) number of electron 184.0000048 magnetization augmentation part 6.1440574 magnetization Broyden mixing: rms(total) = 0.16241E-01 rms(broyden)= 0.16188E-01 rms(prec ) = 0.18066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 4.7959 2.5010 2.2921 1.0952 1.0952 1.0798 1.0490 1.0490 0.7738 0.7738 0.6176 0.6176 0.3632 0.4337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20726.76489996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27903326 PAW double counting = 18946.72716709 -18802.26287398 entropy T*S EENTRO = 0.04970778 eigenvalues EBANDS = -2137.50024457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41652985 eV energy without entropy = -383.46623763 energy(sigma->0) = -383.43309911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3054327E-02 (-0.4424072E-04) number of electron 184.0000048 magnetization augmentation part 6.1444118 magnetization Broyden mixing: rms(total) = 0.70678E-02 rms(broyden)= 0.70512E-02 rms(prec ) = 0.83584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 5.1184 2.5644 2.5644 1.4098 1.4098 1.0581 1.0581 1.0370 0.7759 0.7759 0.6187 0.6187 0.3634 0.5393 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20727.34874871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27864749 PAW double counting = 18949.95682807 -18805.49267028 entropy T*S EENTRO = 0.05048680 eigenvalues EBANDS = -2136.91970807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41958417 eV energy without entropy = -383.47007098 energy(sigma->0) = -383.43641311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8477212E-02 (-0.6671008E-04) number of electron 184.0000048 magnetization augmentation part 6.1441121 magnetization Broyden mixing: rms(total) = 0.33118E-02 rms(broyden)= 0.32744E-02 rms(prec ) = 0.41314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 6.5003 3.0933 2.3118 2.1309 1.1856 1.1856 1.0058 1.0058 0.9293 0.8530 0.8530 0.6181 0.6181 0.3634 0.5150 0.5150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20729.33235260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27880359 PAW double counting = 18958.07628510 -18813.61373212 entropy T*S EENTRO = 0.05106910 eigenvalues EBANDS = -2134.94371497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42806138 eV energy without entropy = -383.47913048 energy(sigma->0) = -383.44508442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5022440E-02 (-0.3299294E-04) number of electron 184.0000048 magnetization augmentation part 6.1441099 magnetization Broyden mixing: rms(total) = 0.56485E-02 rms(broyden)= 0.56429E-02 rms(prec ) = 0.61424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 6.5996 3.0547 2.3449 1.9899 1.1949 1.1949 1.0255 1.0255 0.9702 0.8352 0.8352 0.6169 0.6169 0.5283 0.5283 0.3633 0.4861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20730.66357372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27297155 PAW double counting = 18958.71580740 -18814.25145032 entropy T*S EENTRO = 0.05123811 eigenvalues EBANDS = -2133.61365736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43308382 eV energy without entropy = -383.48432193 energy(sigma->0) = -383.45016319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8022993E-03 (-0.3769748E-05) number of electron 184.0000048 magnetization augmentation part 6.1441660 magnetization Broyden mixing: rms(total) = 0.39642E-02 rms(broyden)= 0.39632E-02 rms(prec ) = 0.43459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4645 6.8988 3.1643 2.3519 1.6023 1.6023 1.0919 1.0919 1.1517 1.0203 1.0203 0.9317 0.8674 0.8674 0.6189 0.6189 0.3634 0.5485 0.5485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20730.76001922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27151519 PAW double counting = 18958.07345676 -18813.60868853 entropy T*S EENTRO = 0.05105579 eigenvalues EBANDS = -2133.51678663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43388612 eV energy without entropy = -383.48494191 energy(sigma->0) = -383.45090472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2421201E-02 (-0.1610622E-04) number of electron 184.0000048 magnetization augmentation part 6.1441132 magnetization Broyden mixing: rms(total) = 0.16938E-02 rms(broyden)= 0.16785E-02 rms(prec ) = 0.19880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5454 7.4646 3.7747 2.1525 2.1415 2.1415 1.2728 1.2083 1.2083 0.9836 0.9836 0.8684 0.8684 0.7936 0.7936 0.6190 0.6190 0.3634 0.5525 0.5525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.01321922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26762979 PAW double counting = 18959.02074010 -18814.55594110 entropy T*S EENTRO = 0.05088244 eigenvalues EBANDS = -2133.26197986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43630732 eV energy without entropy = -383.48718977 energy(sigma->0) = -383.45326814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1767168E-02 (-0.1149844E-04) number of electron 184.0000048 magnetization augmentation part 6.1440528 magnetization Broyden mixing: rms(total) = 0.20710E-02 rms(broyden)= 0.20660E-02 rms(prec ) = 0.22592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5376 7.7158 3.9889 2.4114 2.4114 1.6009 1.6009 1.1129 1.1129 0.9653 0.9653 0.8006 0.8006 0.6188 0.6188 0.9319 0.8690 0.7577 0.3634 0.5525 0.5525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.19501799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26330634 PAW double counting = 18959.50335094 -18815.03840511 entropy T*S EENTRO = 0.05078845 eigenvalues EBANDS = -2133.07767764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43807449 eV energy without entropy = -383.48886294 energy(sigma->0) = -383.45500398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.3738434E-03 (-0.3254515E-05) number of electron 184.0000048 magnetization augmentation part 6.1441348 magnetization Broyden mixing: rms(total) = 0.18179E-02 rms(broyden)= 0.18131E-02 rms(prec ) = 0.19746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 7.7361 3.9423 2.3975 2.3975 1.6214 1.6214 0.9774 0.9774 1.0533 1.0533 1.0389 1.0389 0.8650 0.8650 0.6186 0.6186 0.3634 0.6972 0.6886 0.5491 0.5491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.24460460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26289851 PAW double counting = 18959.04839885 -18814.58330000 entropy T*S EENTRO = 0.05089108 eigenvalues EBANDS = -2133.02831270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43844834 eV energy without entropy = -383.48933942 energy(sigma->0) = -383.45541203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1918615E-03 (-0.8862651E-06) number of electron 184.0000048 magnetization augmentation part 6.1441039 magnetization Broyden mixing: rms(total) = 0.13354E-02 rms(broyden)= 0.13351E-02 rms(prec ) = 0.14762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 7.8314 4.2617 2.4853 2.4853 1.4068 1.4068 1.5953 1.5953 0.9705 0.9705 0.9711 0.9711 1.0455 0.9723 0.7996 0.7996 0.6186 0.6186 0.3634 0.6340 0.5501 0.5501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.27397515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26294763 PAW double counting = 18958.09145330 -18813.62637602 entropy T*S EENTRO = 0.05091033 eigenvalues EBANDS = -2132.99918081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43864020 eV energy without entropy = -383.48955053 energy(sigma->0) = -383.45561031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3595625E-03 (-0.1438747E-05) number of electron 184.0000048 magnetization augmentation part 6.1440717 magnetization Broyden mixing: rms(total) = 0.76717E-03 rms(broyden)= 0.76455E-03 rms(prec ) = 0.83115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5836 8.1397 4.7900 2.5400 2.5400 1.8515 1.8515 1.4513 1.4513 1.1970 1.0799 1.0799 0.9039 0.9039 0.8546 0.8546 0.6186 0.6186 0.8564 0.3634 0.6870 0.6870 0.5510 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.29649458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26205975 PAW double counting = 18957.30022488 -18812.83515916 entropy T*S EENTRO = 0.05085805 eigenvalues EBANDS = -2132.97606922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43899976 eV energy without entropy = -383.48985781 energy(sigma->0) = -383.45595244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2053057E-03 (-0.9775505E-06) number of electron 184.0000048 magnetization augmentation part 6.1440746 magnetization Broyden mixing: rms(total) = 0.71162E-03 rms(broyden)= 0.70997E-03 rms(prec ) = 0.77796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6007 8.2652 5.2106 2.5717 2.5717 2.1290 2.1290 1.3391 1.0724 1.0724 1.1235 1.1235 1.1044 1.1044 0.8000 0.8000 0.9346 0.8520 0.8520 0.6186 0.6186 0.3634 0.6594 0.5510 0.5510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.32000590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26184908 PAW double counting = 18957.18507517 -18812.71998392 entropy T*S EENTRO = 0.05087492 eigenvalues EBANDS = -2132.95259494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43920507 eV energy without entropy = -383.49007999 energy(sigma->0) = -383.45616337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8143914E-04 (-0.4276312E-06) number of electron 184.0000048 magnetization augmentation part 6.1440770 magnetization Broyden mixing: rms(total) = 0.55793E-03 rms(broyden)= 0.55757E-03 rms(prec ) = 0.59082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6052 8.4587 5.4275 2.7340 2.5726 1.7811 1.7811 1.4854 1.4854 1.5816 1.1837 0.9490 0.9490 1.0423 1.0423 0.8225 0.8225 0.9004 0.9004 0.6186 0.6186 0.8110 0.3634 0.6974 0.5508 0.5508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.33792557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26207301 PAW double counting = 18957.38337999 -18812.91835297 entropy T*S EENTRO = 0.05090013 eigenvalues EBANDS = -2132.93494162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43928650 eV energy without entropy = -383.49018664 energy(sigma->0) = -383.45625322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3795990E-04 (-0.1731316E-06) number of electron 184.0000048 magnetization augmentation part 6.1440643 magnetization Broyden mixing: rms(total) = 0.31415E-03 rms(broyden)= 0.31396E-03 rms(prec ) = 0.34245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6311 8.5137 5.5844 2.8748 2.5050 2.3286 2.3286 1.5899 1.5899 1.1330 1.1330 1.1562 1.1562 0.9488 0.9488 1.0580 0.8118 0.8118 0.6186 0.6186 0.8613 0.8613 0.8249 0.3634 0.6873 0.5509 0.5509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.34515170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26217699 PAW double counting = 18957.74665242 -18813.28167206 entropy T*S EENTRO = 0.05088287 eigenvalues EBANDS = -2132.92779351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43932446 eV energy without entropy = -383.49020733 energy(sigma->0) = -383.45628542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4578034E-04 (-0.3078226E-06) number of electron 184.0000048 magnetization augmentation part 6.1440651 magnetization Broyden mixing: rms(total) = 0.34259E-03 rms(broyden)= 0.34097E-03 rms(prec ) = 0.37413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6573 8.6142 6.0079 3.1103 2.4855 2.2141 2.2141 2.2727 1.6575 1.2449 1.2449 1.1713 1.1713 0.9420 0.9420 0.8207 0.8207 0.6186 0.6186 0.9747 0.9747 0.8343 0.8343 0.3634 0.8244 0.5509 0.5509 0.6696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.34891008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26221656 PAW double counting = 18958.21888879 -18813.75394037 entropy T*S EENTRO = 0.05087981 eigenvalues EBANDS = -2132.92408546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43937024 eV energy without entropy = -383.49025005 energy(sigma->0) = -383.45633018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2739196E-04 (-0.1318380E-06) number of electron 184.0000048 magnetization augmentation part 6.1440620 magnetization Broyden mixing: rms(total) = 0.23143E-03 rms(broyden)= 0.23137E-03 rms(prec ) = 0.24522E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 8.6831 6.0290 3.3378 2.5175 2.2249 2.2249 2.2093 1.6133 1.3547 1.3547 1.1531 1.1531 0.9322 0.9322 0.9993 0.9993 0.8186 0.8186 0.6186 0.6186 0.8307 0.8307 0.3634 0.8077 0.8077 0.5509 0.5509 0.6719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.35460305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26217211 PAW double counting = 18958.11645869 -18813.65152356 entropy T*S EENTRO = 0.05087686 eigenvalues EBANDS = -2132.91835923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43939764 eV energy without entropy = -383.49027450 energy(sigma->0) = -383.45635659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5161170E-05 (-0.4466282E-07) number of electron 184.0000048 magnetization augmentation part 6.1440620 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14373.81387493 -Hartree energ DENC = -20731.35576956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26210295 PAW double counting = 18957.92382721 -18813.45886217 entropy T*S EENTRO = 0.05087480 eigenvalues EBANDS = -2132.91715656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43940280 eV energy without entropy = -383.49027759 energy(sigma->0) = -383.45636106 -------------------------------------------------------------------------------------------------------- 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 -57.5435 2 -57.4026 3 -57.9505 4 -57.6738 5 -57.5232 6 -58.0425 7 -93.0310 8 -93.4847 9 -93.0256 10 -92.7596 11 -92.7823 12 -93.1654 13 -93.5975 14 -93.1356 15 -92.8547 16 -92.8034 17 -79.3565 18 -79.6875 19 -80.4132 20 -80.2165 21 -79.5756 22 -79.8175 23 -80.4961 24 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0.031 -0.006 -3.089 1.339 -0.076 -0.158 0.033 -0.008 -0.017 0.003 0.100 -0.076 1.591 0.000 -0.007 0.137 -0.003 0.005 0.199 -0.158 0.000 1.588 0.003 -0.003 0.131 -0.002 -0.033 0.033 -0.007 0.003 1.608 0.005 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.003 0.005 -0.002 0.125 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 4919.38710 4001.68042 5452.73362 623.55816 -457.54772 1296.36025 Hartree 6907.12753 6124.91937 7699.32618 538.50958 -392.54775 1264.86926 E(xc) -723.88251 -724.17117 -724.02536 0.20541 -0.28991 -0.16876 Local -13815.49139-12115.44394-15122.45465 -1157.52512 830.34581 -2566.35550 n-local -65.42860 -62.29886 -64.10880 -0.31560 0.38262 -1.46241 augment 10.90307 10.17986 9.99839 -0.28336 1.40111 0.00259 Kinetic 2745.52503 2741.49534 2724.26066 -3.79919 17.92280 7.12213 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0970284 -10.8762330 -11.5072199 0.3498726 -0.3330371 0.3675582 in kB -1.6194503 -1.9361838 -2.0485119 0.0622842 -0.0592872 0.0654326 external PRESSURE = -1.8680486 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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-.711E-14 -.199E-12 0.220E-12 -.341E+02 0.544E+02 0.330E+02 0.307E-02 -.262E-02 0.172E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.33970 10.55129 4.78076 -0.050531 0.007503 0.019970 7.88770 7.93204 4.07540 -0.024578 -0.016961 -0.006253 3.98564 9.12809 3.31397 -0.008552 0.006068 0.010939 19.57193 12.79615 7.39777 -0.024092 0.041590 -0.015588 16.72191 11.61029 7.58869 -0.043010 -0.189983 0.023198 17.97937 15.51109 7.37702 0.025673 0.023584 -0.014901 7.94511 9.79566 4.15803 -0.012723 -0.021725 -0.014006 4.93469 10.72046 3.57685 -0.005439 -0.012268 0.014113 10.67514 10.80698 5.30520 -0.053473 -0.058196 -0.023378 13.28847 9.47956 5.21818 0.064247 -0.096726 0.062113 11.11491 8.44467 7.17295 -0.002926 0.030608 -0.025994 18.37453 11.50950 6.74379 -0.040314 -0.068593 -0.000557 19.42932 14.52154 6.70987 -0.002348 -0.024675 0.020162 19.21987 8.43682 6.63634 0.036705 -0.046876 -0.005734 17.24883 6.42663 5.56449 0.031290 0.016500 0.044758 17.10309 7.31630 8.49662 -0.003096 0.015737 0.000945 8.30879 10.40200 2.66362 0.037172 0.034908 0.017555 9.12823 10.24217 5.22057 -0.017705 -0.004372 0.017691 5.65720 11.25140 2.16207 -0.009755 0.010493 0.005430 3.87214 11.92966 4.01320 -0.023839 -0.002299 -0.018010 18.12822 11.68084 5.11478 0.080936 -0.010311 -0.027527 18.97256 10.00496 7.05668 0.009490 0.081529 -0.000401 19.32062 14.27857 5.05700 -0.013384 -0.003293 -0.010715 20.83428 15.38736 6.93936 0.010094 0.041486 -0.012508 11.69629 9.52393 5.91369 -0.044099 -0.002147 -0.022272 10.24186 9.20056 8.45433 -0.031630 0.037655 -0.000292 13.80644 11.12779 5.18000 0.280377 0.027710 0.035750 17.83955 7.41302 6.89656 -0.024273 -0.020313 -0.024992 18.15620 7.70236 9.80089 -0.067328 -0.038799 -0.041776 18.28831 5.16601 4.99720 0.017522 0.013754 -0.004228 5.99132 9.98911 5.66445 0.001587 0.001248 -0.001256 6.58564 11.56820 5.13607 -0.002482 -0.007021 -0.010798 7.56295 10.86127 2.22605 -0.027954 -0.006874 -0.022613 7.72303 7.46590 5.05752 0.002145 0.011576 0.023190 8.83586 7.54569 3.67328 0.023326 -0.006861 0.000083 7.08558 7.60143 3.39735 0.000717 -0.014093 0.005310 3.19210 9.26133 2.56358 -0.024543 -0.017909 -0.015599 3.51484 8.78652 4.24972 -0.004749 -0.003395 -0.009437 4.64544 8.32008 2.96455 0.009582 0.008395 -0.005576 5.09566 11.71369 1.51990 -0.000003 0.000984 -0.000467 3.02145 11.66004 4.39122 -0.010723 0.012464 0.000113 11.17076 11.21192 3.96491 -0.046253 0.013698 -0.045844 10.65437 11.97172 6.23843 0.006640 -0.006430 0.000036 14.09417 8.52914 6.04824 0.026649 -0.031008 0.009358 13.34917 9.00999 3.79883 -0.062922 0.006079 0.015660 10.17629 7.45206 6.58058 -0.028220 -0.033717 -0.000955 12.30856 7.77158 7.75491 0.017339 0.005774 -0.003326 9.29239 9.52536 8.28515 -0.021007 -0.021188 -0.014459 10.70939 9.82066 9.11179 0.046068 -0.014777 -0.003950 14.65897 11.33795 4.65837 -0.045710 0.089005 -0.042095 13.83024 11.61452 6.07534 0.052368 0.042856 0.021944 19.42261 12.82171 8.49012 0.086990 0.054253 0.050031 20.60981 12.46412 7.22170 -0.024814 -0.015017 -0.011999 18.54440 12.47650 4.72443 -0.007953 0.023066 0.025450 16.75981 11.51011 8.68538 0.034642 -0.011276 -0.098420 16.14344 10.76443 7.18247 -0.181447 0.074249 0.115871 16.20222 12.54194 7.33569 -0.096110 0.085814 -0.000391 17.95365 16.52272 6.94026 0.018567 -0.031761 -0.010841 18.04643 15.62679 8.47020 0.010030 -0.011233 0.018709 17.01110 15.03636 7.15927 0.030056 -0.047035 -0.022048 19.52131 15.02998 4.47706 0.002170 0.009857 0.000623 20.84106 16.05659 7.63973 0.007811 0.027780 0.012123 19.55266 8.33666 5.18274 0.023819 -0.014978 -0.013088 20.38631 8.01005 7.46052 0.009213 -0.058005 -0.015172 15.99635 5.78534 6.05812 0.005454 0.020220 0.011696 17.00342 7.28007 4.36968 0.002682 0.026945 -0.000731 15.97017 8.28297 8.60839 0.006048 -0.004608 -0.022769 16.60498 5.91877 8.66501 0.031550 0.012007 -0.006151 18.34522 8.67710 10.01333 0.022315 0.057345 0.030575 18.96937 7.12784 10.00170 0.055241 -0.021954 0.012953 19.02043 5.37372 4.32134 -0.024091 0.003191 0.021445 18.55647 4.38643 5.59386 -0.014443 0.020748 -0.000682 ----------------------------------------------------------------------------------- total drift: 0.003975 -0.023388 0.003217 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4394027981 eV energy without entropy= -383.4902775938 energy(sigma->0) = -383.45636106 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.506 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 1.509 0.017 2.199 6 0.671 1.502 0.017 2.190 7 0.667 0.963 0.335 1.965 8 0.673 0.960 0.319 1.951 9 0.678 0.963 0.268 1.909 10 0.681 0.988 0.239 1.908 11 0.679 0.982 0.235 1.896 12 0.667 0.965 0.337 1.969 13 0.672 0.958 0.318 1.947 14 0.673 0.965 0.275 1.914 15 0.678 0.978 0.234 1.891 16 0.679 0.978 0.236 1.893 17 1.243 2.951 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.943 0.010 4.199 21 1.243 2.949 0.010 4.203 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.197 0.006 3.177 26 0.964 2.234 0.014 3.212 27 0.971 2.224 0.015 3.209 28 0.975 2.191 0.006 3.171 29 0.962 2.242 0.014 3.217 30 0.963 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 0.149 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 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 0.152 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 0.160 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 0.161 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 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.151 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 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.78 3.04 91.93 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 696.062 User time (sec): 621.482 System time (sec): 74.581 Elapsed time (sec): 696.176 Maximum memory used (kb): 1304676. Average memory used (kb): N/A Minor page faults: 379293 Major page faults: 0 Voluntary context switches: 12396