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 02:35:57 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 68 1.49 67 1.50 29 1.71 28 1.77 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.65 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73 27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.77 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.71 30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.340- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.457 0.260- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.569 0.317- 27 1.02 51 0.474 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.682 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.565- 5 1.10 56 0.530 0.543 0.461- 5 1.10 57 0.537 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.50 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212938660 0.527280500 0.322490590 0.264882140 0.397094540 0.273692820 0.134692790 0.456023260 0.223782200 0.647499430 0.638711960 0.490117730 0.551521200 0.581217510 0.492908810 0.597348010 0.775665180 0.490032640 0.266853080 0.490282760 0.280713680 0.166236100 0.535716440 0.241523740 0.358266140 0.539507650 0.356761480 0.447143660 0.474710370 0.356894540 0.372637100 0.422311290 0.481280890 0.608194400 0.574895880 0.442564530 0.644924810 0.725241920 0.445231530 0.638152790 0.422111660 0.438703210 0.573221780 0.320764720 0.368305180 0.568118580 0.366597110 0.563456570 0.279447210 0.523297530 0.182870080 0.306803930 0.510602780 0.351669690 0.190703420 0.561642110 0.147225460 0.130880720 0.596823210 0.268510740 0.605240110 0.583124560 0.333002670 0.627541970 0.499977790 0.466511720 0.640590720 0.714442020 0.334821840 0.692568620 0.766589900 0.460907270 0.392856720 0.476479100 0.398509990 0.343522810 0.460178940 0.566677080 0.468121520 0.555101340 0.361550330 0.592776120 0.369825630 0.456531750 0.603291220 0.385343850 0.649847320 0.608195220 0.257891190 0.330805160 0.201313820 0.498663230 0.380967320 0.220781820 0.578125300 0.346652820 0.253944620 0.543494190 0.152119270 0.259725240 0.374087020 0.339515850 0.296598710 0.378055610 0.246941580 0.238101810 0.380014130 0.228983350 0.108179160 0.462259690 0.173731720 0.119150490 0.438312510 0.285972900 0.157087530 0.416215460 0.200160420 0.172195860 0.584717140 0.104024790 0.102496680 0.584480120 0.294572840 0.374686380 0.559468690 0.266934080 0.357183640 0.598339660 0.417849870 0.471500000 0.422954640 0.409896600 0.449553360 0.457242580 0.260183170 0.341211620 0.373227230 0.440924960 0.412152220 0.388135420 0.520417760 0.311904790 0.476679670 0.555627740 0.359542430 0.490614740 0.610612730 0.492149450 0.569379890 0.317400620 0.473783600 0.577036850 0.421736900 0.643173550 0.640073450 0.563140090 0.681510940 0.619894330 0.477682220 0.617747480 0.625242680 0.310851940 0.551290220 0.571255490 0.565079770 0.530306720 0.543312270 0.461017410 0.536565710 0.630685300 0.480924470 0.596581610 0.826089800 0.460613440 0.599393930 0.781194540 0.562973930 0.565280790 0.751528700 0.474840770 0.648645390 0.751802020 0.296843400 0.692893810 0.801624230 0.505580620 0.649627860 0.417069220 0.341888100 0.677278500 0.401788270 0.493433740 0.531462880 0.288732650 0.401142340 0.565056010 0.363519360 0.288803330 0.530836620 0.416024790 0.569670120 0.550897740 0.297113910 0.574985280 0.609848900 0.433865470 0.665143860 0.630293390 0.356293560 0.663332600 0.632831800 0.269077780 0.286626060 0.617739770 0.220158690 0.372106150 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) 0.21293866 0.52728050 0.32249059 0.26488214 0.39709454 0.27369282 0.13469279 0.45602326 0.22378220 0.64749943 0.63871196 0.49011773 0.55152120 0.58121751 0.49290881 0.59734801 0.77566518 0.49003264 0.26685308 0.49028276 0.28071368 0.16623610 0.53571644 0.24152374 0.35826614 0.53950765 0.35676148 0.44714366 0.47471037 0.35689454 0.37263710 0.42231129 0.48128089 0.60819440 0.57489588 0.44256453 0.64492481 0.72524192 0.44523153 0.63815279 0.42211166 0.43870321 0.57322178 0.32076472 0.36830518 0.56811858 0.36659711 0.56345657 0.27944721 0.52329753 0.18287008 0.30680393 0.51060278 0.35166969 0.19070342 0.56164211 0.14722546 0.13088072 0.59682321 0.26851074 0.60524011 0.58312456 0.33300267 0.62754197 0.49997779 0.46651172 0.64059072 0.71444202 0.33482184 0.69256862 0.76658990 0.46090727 0.39285672 0.47647910 0.39850999 0.34352281 0.46017894 0.56667708 0.46812152 0.55510134 0.36155033 0.59277612 0.36982563 0.45653175 0.60329122 0.38534385 0.64984732 0.60819522 0.25789119 0.33080516 0.20131382 0.49866323 0.38096732 0.22078182 0.57812530 0.34665282 0.25394462 0.54349419 0.15211927 0.25972524 0.37408702 0.33951585 0.29659871 0.37805561 0.24694158 0.23810181 0.38001413 0.22898335 0.10817916 0.46225969 0.17373172 0.11915049 0.43831251 0.28597290 0.15708753 0.41621546 0.20016042 0.17219586 0.58471714 0.10402479 0.10249668 0.58448012 0.29457284 0.37468638 0.55946869 0.26693408 0.35718364 0.59833966 0.41784987 0.47150000 0.42295464 0.40989660 0.44955336 0.45724258 0.26018317 0.34121162 0.37322723 0.44092496 0.41215222 0.38813542 0.52041776 0.31190479 0.47667967 0.55562774 0.35954243 0.49061474 0.61061273 0.49214945 0.56937989 0.31740062 0.47378360 0.57703685 0.42173690 0.64317355 0.64007345 0.56314009 0.68151094 0.61989433 0.47768222 0.61774748 0.62524268 0.31085194 0.55129022 0.57125549 0.56507977 0.53030672 0.54331227 0.46101741 0.53656571 0.63068530 0.48092447 0.59658161 0.82608980 0.46061344 0.59939393 0.78119454 0.56297393 0.56528079 0.75152870 0.47484077 0.64864539 0.75180202 0.29684340 0.69289381 0.80162423 0.50558062 0.64962786 0.41706922 0.34188810 0.67727850 0.40178827 0.49343374 0.53146288 0.28873265 0.40114234 0.56505601 0.36351936 0.28880333 0.53083662 0.41602479 0.56967012 0.55089774 0.29711391 0.57498528 0.60984890 0.43386547 0.66514386 0.63029339 0.35629356 0.66333260 0.63283180 0.26907778 0.28662606 0.61773977 0.22015869 0.37210615 position of ions in cartesian coordinates (Angst): 6.38815980 10.54561000 4.83735885 7.94646420 7.94189080 4.10539230 4.04078370 9.12046520 3.35673300 19.42498290 12.77423920 7.35176595 16.54563600 11.62435020 7.39363215 17.92044030 15.51330360 7.35048960 8.00559240 9.80565520 4.21070520 4.98708300 10.71432880 3.62285610 10.74798420 10.79015300 5.35142220 13.41430980 9.49420740 5.35341810 11.17911300 8.44622580 7.21921335 18.24583200 11.49791760 6.63846795 19.34774430 14.50483840 6.67847295 19.14458370 8.44223320 6.58054815 17.19665340 6.41529440 5.52457770 17.04355740 7.33194220 8.45184855 8.38341630 10.46595060 2.74305120 9.20411790 10.21205560 5.27504535 5.72110260 11.23284220 2.20838190 3.92642160 11.93646420 4.02766110 18.15720330 11.66249120 4.99504005 18.82625910 9.99955580 6.99767580 19.21772160 14.28884040 5.02232760 20.77705860 15.33179800 6.91360905 11.78570160 9.52958200 5.97764985 10.30568430 9.20357880 8.50015620 14.04364560 11.10202680 5.42325495 17.78328360 7.39651260 6.84797625 18.09873660 7.70687700 9.74770980 18.24585660 5.15782380 4.96207740 6.03941460 9.97326460 5.71450980 6.62345460 11.56250600 5.19979230 7.61833860 10.86988380 2.28178905 7.79175720 7.48174040 5.09273775 8.89796130 7.56111220 3.70412370 7.14305430 7.60028260 3.43475025 3.24537480 9.24519380 2.60597580 3.57451470 8.76625020 4.28959350 4.71262590 8.32430920 3.00240630 5.16587580 11.69434280 1.56037185 3.07490040 11.68960240 4.41859260 11.24059140 11.18937380 4.00401120 10.71550920 11.96679320 6.26774805 14.14500000 8.45909280 6.14844900 13.48660080 9.14485160 3.90274755 10.23634860 7.46454460 6.61387440 12.36456660 7.76270840 7.80626640 9.35714370 9.53359340 8.33441610 10.78627290 9.81229480 9.15919095 14.76448350 11.38759780 4.76100930 14.21350800 11.54073700 6.32605350 19.29520650 12.80146900 8.44710135 20.44532820 12.39788660 7.16523330 18.53242440 12.50485360 4.66277910 16.53870660 11.42510980 8.47619655 15.90920160 10.86624540 6.91526115 16.09697130 12.61370600 7.21386705 17.89744830 16.52179600 6.90920160 17.98181790 15.62389080 8.44460895 16.95842370 15.03057400 7.12261155 19.45936170 15.03604040 4.45265100 20.78681430 16.03248460 7.58370930 19.48883580 8.34138440 5.12832150 20.31835500 8.03576540 7.40150610 15.94388640 5.77465300 6.01713510 16.95168030 7.27038720 4.33204995 15.92509860 8.32049580 8.54505180 16.52693220 5.94227820 8.62477920 18.29546700 8.67730940 9.97715790 18.90880170 7.12587120 9.94998900 18.98495400 5.38155560 4.29939090 18.53219310 4.40317380 5.58159225 -------------------------------------------------------------------------------------------------------- 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 2381 Maximum index for augmentation-charges 1418 (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) : 0.1450324E+04 (-0.4421142E+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 = 14625.04200473 -Hartree energ DENC = -20142.04966418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07992337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01225037 eigenvalues EBANDS = -1102.61026942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.32419705 eV energy without entropy = 1450.31194669 energy(sigma->0) = 1450.32011360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217797E+04 (-0.1142802E+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 = 14625.04200473 -Hartree energ DENC = -20142.04966418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07992337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06047249 eigenvalues EBANDS = -2320.45588091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.52680769 eV energy without entropy = 232.46633520 energy(sigma->0) = 232.50665019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5974116E+03 (-0.5941293E+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 = 14625.04200473 -Hartree energ DENC = -20142.04966418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07992337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02032860 eigenvalues EBANDS = -2917.82732841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.88478371 eV energy without entropy = -364.90511231 energy(sigma->0) = -364.89155991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6841306E+02 (-0.6816799E+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 = 14625.04200473 -Hartree energ DENC = -20142.04966418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07992337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03883503 eigenvalues EBANDS = -2986.25889790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29784677 eV energy without entropy = -433.33668180 energy(sigma->0) = -433.31079178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1498273E+01 (-0.1495770E+01) number of electron 184.0000107 magnetization augmentation part 8.2871564 magnetization Broyden mixing: rms(total) = 0.42641E+01 rms(broyden)= 0.42617E+01 rms(prec ) = 0.44239E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20142.04966418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07992337 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919658 eigenvalues EBANDS = -2987.75753267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79611999 eV energy without entropy = -434.83531657 energy(sigma->0) = -434.80918552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584535E+02 (-0.1480813E+02) number of electron 184.0000092 magnetization augmentation part 6.3908249 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20570.44876885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.34972701 PAW double counting = 10130.21542090 -9984.72749795 entropy T*S EENTRO = 0.04393153 eigenvalues EBANDS = -2533.66729255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95076959 eV energy without entropy = -388.99470112 energy(sigma->0) = -388.96541343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3436289E+01 (-0.1336113E+01) number of electron 184.0000092 magnetization augmentation part 6.1003171 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 1.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20713.09324455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52348329 PAW double counting = 15034.81964474 -14890.05318791 entropy T*S EENTRO = 0.02486136 eigenvalues EBANDS = -2395.01974749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51448025 eV energy without entropy = -385.53934160 energy(sigma->0) = -385.52276737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1471182E+01 (-0.2039686E+00) number of electron 184.0000094 magnetization augmentation part 6.1960855 magnetization Broyden mixing: rms(total) = 0.42968E+00 rms(broyden)= 0.42962E+00 rms(prec ) = 0.44863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.2727 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20786.87354257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50265107 PAW double counting = 17262.22605459 -17117.67277712 entropy T*S EENTRO = 0.03961258 eigenvalues EBANDS = -2323.54900669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04329782 eV energy without entropy = -384.08291040 energy(sigma->0) = -384.05650202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5531757E+00 (-0.9597776E-01) number of electron 184.0000094 magnetization augmentation part 6.1681455 magnetization Broyden mixing: rms(total) = 0.10569E+00 rms(broyden)= 0.10558E+00 rms(prec ) = 0.12519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.3103 1.0918 0.9693 0.9693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20870.01031306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.67102451 PAW double counting = 18947.66496926 -18803.42052991 entropy T*S EENTRO = 0.02738604 eigenvalues EBANDS = -2243.70636929 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49012213 eV energy without entropy = -383.51750817 energy(sigma->0) = -383.49925081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6186230E-01 (-0.1140847E-01) number of electron 184.0000093 magnetization augmentation part 6.1568295 magnetization Broyden mixing: rms(total) = 0.86005E-01 rms(broyden)= 0.85966E-01 rms(prec ) = 0.10278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 2.2578 1.2826 0.8953 1.0345 1.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20889.22163416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18816837 PAW double counting = 19026.11951967 -18881.84615751 entropy T*S EENTRO = 0.03788703 eigenvalues EBANDS = -2224.98975355 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42825983 eV energy without entropy = -383.46614686 energy(sigma->0) = -383.44088884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2004733E-01 (-0.8196857E-02) number of electron 184.0000094 magnetization augmentation part 6.1587581 magnetization Broyden mixing: rms(total) = 0.94028E-01 rms(broyden)= 0.93823E-01 rms(prec ) = 0.10823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 2.2136 1.5404 1.0532 1.0532 0.6473 0.6473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20904.01887935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40445503 PAW double counting = 19010.82363578 -18866.48578375 entropy T*S EENTRO = 0.04153740 eigenvalues EBANDS = -2210.45688793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40821250 eV energy without entropy = -383.44974990 energy(sigma->0) = -383.42205830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2602495E-01 (-0.9349057E-02) number of electron 184.0000094 magnetization augmentation part 6.1557729 magnetization Broyden mixing: rms(total) = 0.45639E-01 rms(broyden)= 0.45449E-01 rms(prec ) = 0.60670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 2.1167 1.8571 1.1809 1.1809 0.9588 0.5518 0.5518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20913.54627392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.59268646 PAW double counting = 19011.82507180 -18867.46432799 entropy T*S EENTRO = 0.04103501 eigenvalues EBANDS = -2201.11408922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38218755 eV energy without entropy = -383.42322256 energy(sigma->0) = -383.39586588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5876651E-02 (-0.8319436E-02) number of electron 184.0000094 magnetization augmentation part 6.1531379 magnetization Broyden mixing: rms(total) = 0.57252E-01 rms(broyden)= 0.57138E-01 rms(prec ) = 0.67850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2060 2.4222 2.4222 1.1031 1.1031 0.7750 0.7750 0.5235 0.5235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20927.93913847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83556836 PAW double counting = 19011.44844911 -18867.05536942 entropy T*S EENTRO = 0.04016955 eigenvalues EBANDS = -2186.98970035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37631089 eV energy without entropy = -383.41648045 energy(sigma->0) = -383.38970075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1217123E-01 (-0.1077748E-02) number of electron 184.0000094 magnetization augmentation part 6.1523440 magnetization Broyden mixing: rms(total) = 0.37956E-01 rms(broyden)= 0.37945E-01 rms(prec ) = 0.46232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 3.0933 2.5264 0.9866 0.9866 1.1003 1.1003 0.9770 0.4558 0.4558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20941.57862135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03894944 PAW double counting = 18994.04842140 -18849.62453757 entropy T*S EENTRO = 0.04060327 eigenvalues EBANDS = -2173.57266518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36413967 eV energy without entropy = -383.40474294 energy(sigma->0) = -383.37767409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1521729E-02 (-0.1653084E-02) number of electron 184.0000094 magnetization augmentation part 6.1489600 magnetization Broyden mixing: rms(total) = 0.18202E-01 rms(broyden)= 0.18019E-01 rms(prec ) = 0.24235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 3.2478 2.4961 1.2008 1.2008 0.9607 0.9607 1.0839 0.7624 0.4502 0.4502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20957.46003862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24920895 PAW double counting = 18975.30577874 -18830.86125549 entropy T*S EENTRO = 0.03975967 eigenvalues EBANDS = -2157.92282497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36566140 eV energy without entropy = -383.40542106 energy(sigma->0) = -383.37891462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9041420E-02 (-0.4886062E-03) number of electron 184.0000094 magnetization augmentation part 6.1491236 magnetization Broyden mixing: rms(total) = 0.13656E-01 rms(broyden)= 0.13641E-01 rms(prec ) = 0.18080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 3.4128 2.4808 1.2707 1.2707 0.9801 0.9801 1.0290 1.0290 0.6972 0.4490 0.4490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20963.81669878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29217805 PAW double counting = 18963.63126270 -18819.18490697 entropy T*S EENTRO = 0.03971497 eigenvalues EBANDS = -2151.61996311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37470282 eV energy without entropy = -383.41441778 energy(sigma->0) = -383.38794114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8398428E-02 (-0.2824153E-03) number of electron 184.0000094 magnetization augmentation part 6.1485489 magnetization Broyden mixing: rms(total) = 0.17507E-01 rms(broyden)= 0.17472E-01 rms(prec ) = 0.21070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 4.0863 2.5233 1.9683 1.0071 1.0071 1.1956 1.1956 1.0527 0.7303 0.7303 0.4514 0.4514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20969.00425223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32454612 PAW double counting = 18958.39851332 -18813.94914532 entropy T*S EENTRO = 0.03936162 eigenvalues EBANDS = -2146.47583507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38310124 eV energy without entropy = -383.42246286 energy(sigma->0) = -383.39622178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1047967E-01 (-0.6003333E-03) number of electron 184.0000094 magnetization augmentation part 6.1481603 magnetization Broyden mixing: rms(total) = 0.20344E-01 rms(broyden)= 0.20268E-01 rms(prec ) = 0.22744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 4.4481 2.5337 2.0273 1.3075 1.1119 1.1119 0.9714 0.9714 0.8365 0.8365 0.4530 0.4530 0.4518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20976.42923500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36526430 PAW double counting = 18948.77423625 -18804.32132094 entropy T*S EENTRO = 0.03964804 eigenvalues EBANDS = -2139.10588388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39358091 eV energy without entropy = -383.43322895 energy(sigma->0) = -383.40679692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.3742789E-02 (-0.2677990E-03) number of electron 184.0000094 magnetization augmentation part 6.1491486 magnetization Broyden mixing: rms(total) = 0.10025E-01 rms(broyden)= 0.99580E-02 rms(prec ) = 0.11558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 5.3390 2.5554 2.3544 1.2836 1.1654 1.1654 0.9810 0.9810 0.8420 0.8420 0.4531 0.4531 0.5738 0.5738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20978.30173789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36769955 PAW double counting = 18948.21761008 -18803.76228526 entropy T*S EENTRO = 0.03946851 eigenvalues EBANDS = -2137.24178901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39732370 eV energy without entropy = -383.43679222 energy(sigma->0) = -383.41047987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4883928E-02 (-0.5800219E-04) number of electron 184.0000094 magnetization augmentation part 6.1488505 magnetization Broyden mixing: rms(total) = 0.65033E-02 rms(broyden)= 0.64895E-02 rms(prec ) = 0.74405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 6.0482 2.7371 2.4497 1.3028 1.3028 1.1443 1.0408 1.0408 0.9770 0.9770 0.4533 0.4533 0.6150 0.6150 0.6122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20980.29732773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37344473 PAW double counting = 18949.68221360 -18805.22656940 entropy T*S EENTRO = 0.03921642 eigenvalues EBANDS = -2135.25689556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40220763 eV energy without entropy = -383.44142405 energy(sigma->0) = -383.41527977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4862810E-02 (-0.3660687E-04) number of electron 184.0000094 magnetization augmentation part 6.1484672 magnetization Broyden mixing: rms(total) = 0.29661E-02 rms(broyden)= 0.29405E-02 rms(prec ) = 0.36493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 6.4395 3.0126 2.4183 1.4722 1.4722 1.0828 1.0828 1.0950 0.9780 0.9780 0.8688 0.8688 0.4535 0.4535 0.5782 0.5782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20981.42712169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37201297 PAW double counting = 18952.75278223 -18808.29772165 entropy T*S EENTRO = 0.03913048 eigenvalues EBANDS = -2134.12986310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40707044 eV energy without entropy = -383.44620092 energy(sigma->0) = -383.42011393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4651970E-02 (-0.2360359E-04) number of electron 184.0000094 magnetization augmentation part 6.1484543 magnetization Broyden mixing: rms(total) = 0.21201E-02 rms(broyden)= 0.21184E-02 rms(prec ) = 0.26051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5643 7.2256 3.5045 2.3429 2.2343 1.1549 1.1549 1.1816 1.1816 0.9761 0.9761 0.9123 0.9123 0.4534 0.4534 0.7331 0.5982 0.5982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.05922123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36484171 PAW double counting = 18956.16856976 -18811.71375752 entropy T*S EENTRO = 0.03915678 eigenvalues EBANDS = -2133.49502223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41172241 eV energy without entropy = -383.45087919 energy(sigma->0) = -383.42477467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3264909E-02 (-0.1944879E-04) number of electron 184.0000094 magnetization augmentation part 6.1483320 magnetization Broyden mixing: rms(total) = 0.16298E-02 rms(broyden)= 0.16243E-02 rms(prec ) = 0.18940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 7.5380 3.9051 2.4461 2.4461 1.2850 1.2850 1.0204 1.0204 1.1262 1.1262 1.0030 0.8776 0.8776 0.4534 0.4534 0.7132 0.6041 0.6041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.49706096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36010516 PAW double counting = 18959.56850802 -18815.11320580 entropy T*S EENTRO = 0.03906045 eigenvalues EBANDS = -2133.05610451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41498732 eV energy without entropy = -383.45404777 energy(sigma->0) = -383.42800747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1347364E-02 (-0.6575666E-05) number of electron 184.0000094 magnetization augmentation part 6.1482739 magnetization Broyden mixing: rms(total) = 0.95808E-03 rms(broyden)= 0.95787E-03 rms(prec ) = 0.11297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6489 7.8506 4.3681 2.5191 2.5191 1.4435 1.4435 1.1081 1.1081 1.1824 1.0990 1.0990 0.9509 0.9509 0.4534 0.4534 0.8282 0.7452 0.6038 0.6038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.58784479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35726575 PAW double counting = 18959.48746248 -18815.03181187 entropy T*S EENTRO = 0.03904972 eigenvalues EBANDS = -2132.96416630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41633468 eV energy without entropy = -383.45538440 energy(sigma->0) = -383.42935125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9154243E-03 (-0.4611838E-05) number of electron 184.0000094 magnetization augmentation part 6.1483074 magnetization Broyden mixing: rms(total) = 0.90191E-03 rms(broyden)= 0.89924E-03 rms(prec ) = 0.99212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6756 8.2393 4.8465 2.6202 2.6202 1.8007 1.1917 1.1917 1.0219 1.0219 1.1810 1.1810 0.9259 0.9259 0.9502 0.9502 0.4534 0.4534 0.7315 0.6028 0.6028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.65713632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35645438 PAW double counting = 18958.60136869 -18814.14565423 entropy T*S EENTRO = 0.03904869 eigenvalues EBANDS = -2132.89504164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41725011 eV energy without entropy = -383.45629879 energy(sigma->0) = -383.43026634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2425711E-03 (-0.8842016E-06) number of electron 184.0000094 magnetization augmentation part 6.1483394 magnetization Broyden mixing: rms(total) = 0.85897E-03 rms(broyden)= 0.85878E-03 rms(prec ) = 0.93477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6828 8.3525 5.0858 2.6681 2.6681 1.9491 1.3598 1.3598 1.0189 1.0189 1.1674 1.1674 0.9821 0.9821 0.9018 0.9018 0.8952 0.4534 0.4534 0.7456 0.6036 0.6036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.67119719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35571766 PAW double counting = 18958.38198854 -18813.92631221 entropy T*S EENTRO = 0.03904878 eigenvalues EBANDS = -2132.88044858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41749268 eV energy without entropy = -383.45654146 energy(sigma->0) = -383.43050894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1426080E-03 (-0.4397405E-06) number of electron 184.0000094 magnetization augmentation part 6.1483200 magnetization Broyden mixing: rms(total) = 0.26579E-03 rms(broyden)= 0.26365E-03 rms(prec ) = 0.31581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 8.4026 5.5243 2.9086 2.4994 1.9992 1.5318 1.5318 1.0892 1.0892 1.0733 1.0733 1.1399 1.1399 0.9299 0.9299 0.9516 0.9090 0.4534 0.4534 0.7298 0.6032 0.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.68310392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35578546 PAW double counting = 18958.31214421 -18813.85662923 entropy T*S EENTRO = 0.03904612 eigenvalues EBANDS = -2132.86858825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41763529 eV energy without entropy = -383.45668140 energy(sigma->0) = -383.43065066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1221649E-03 (-0.5727290E-06) number of electron 184.0000094 magnetization augmentation part 6.1482714 magnetization Broyden mixing: rms(total) = 0.43699E-03 rms(broyden)= 0.43596E-03 rms(prec ) = 0.47662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6931 8.4294 5.6479 3.0797 2.5839 2.0016 1.4249 1.4249 1.0452 1.0452 1.2615 1.2615 0.9889 0.9889 1.0463 1.0463 0.9522 0.9522 0.9065 0.4534 0.4534 0.7417 0.6034 0.6034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.69937918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35598853 PAW double counting = 18958.29445425 -18813.83908945 entropy T*S EENTRO = 0.03904377 eigenvalues EBANDS = -2132.85248569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41775745 eV energy without entropy = -383.45680122 energy(sigma->0) = -383.43077204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4245363E-04 (-0.1476481E-06) number of electron 184.0000094 magnetization augmentation part 6.1482756 magnetization Broyden mixing: rms(total) = 0.24913E-03 rms(broyden)= 0.24906E-03 rms(prec ) = 0.27542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7403 8.5982 5.9165 3.4706 2.4428 2.4428 1.5431 1.5431 1.6412 1.1033 1.1033 1.1057 1.1057 1.0871 1.0871 0.9625 0.9625 0.9413 0.9413 0.9183 0.4534 0.4534 0.7379 0.6033 0.6033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.70698552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35586569 PAW double counting = 18958.06851373 -18813.61307208 entropy T*S EENTRO = 0.03904224 eigenvalues EBANDS = -2132.84487428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41779990 eV energy without entropy = -383.45684214 energy(sigma->0) = -383.43081398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4489675E-04 (-0.2427901E-06) number of electron 184.0000094 magnetization augmentation part 6.1483192 magnetization Broyden mixing: rms(total) = 0.15226E-03 rms(broyden)= 0.15120E-03 rms(prec ) = 0.16659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7321 8.7012 6.0679 3.7204 2.5238 2.5238 1.7444 1.4486 1.4486 1.0919 1.0919 1.0020 1.0020 1.1230 1.1230 1.0254 1.0254 1.0019 1.0019 0.8924 0.8924 0.4534 0.4534 0.7376 0.6033 0.6033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.71774992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35577736 PAW double counting = 18958.00901622 -18813.55352667 entropy T*S EENTRO = 0.03903985 eigenvalues EBANDS = -2132.83411196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41784480 eV energy without entropy = -383.45688465 energy(sigma->0) = -383.43085808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1304584E-04 (-0.6033523E-07) number of electron 184.0000094 magnetization augmentation part 6.1483110 magnetization Broyden mixing: rms(total) = 0.82062E-04 rms(broyden)= 0.81842E-04 rms(prec ) = 0.92784E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7635 8.7517 6.4210 4.1270 2.6130 2.6130 1.9065 1.4099 1.4099 1.1798 1.1798 1.1705 1.1705 1.2356 1.2356 1.0040 1.0040 0.4534 0.4534 0.9810 0.9810 0.8927 0.8927 0.8173 0.7404 0.6033 0.6033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.72363161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35589831 PAW double counting = 18958.05951631 -18813.60409341 entropy T*S EENTRO = 0.03903940 eigenvalues EBANDS = -2132.82829717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41785785 eV energy without entropy = -383.45689724 energy(sigma->0) = -383.43087098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1215015E-04 (-0.6658557E-07) number of electron 184.0000094 magnetization augmentation part 6.1482879 magnetization Broyden mixing: rms(total) = 0.94268E-04 rms(broyden)= 0.94212E-04 rms(prec ) = 0.10149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7657 8.8221 6.7211 4.3669 2.7695 2.5145 1.9758 1.4560 1.4560 1.0789 1.0789 1.3429 1.3098 1.0686 1.0686 1.0743 1.0743 0.9866 0.9866 0.4534 0.4534 0.9211 0.9211 0.9242 0.9059 0.7369 0.6033 0.6033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.72856437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35600237 PAW double counting = 18958.12156853 -18813.66617173 entropy T*S EENTRO = 0.03904027 eigenvalues EBANDS = -2132.82345538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41787000 eV energy without entropy = -383.45691026 energy(sigma->0) = -383.43088342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5473787E-05 (-0.1871544E-07) number of electron 184.0000094 magnetization augmentation part 6.1482879 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.04200473 -Hartree energ DENC = -20982.72766386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35585828 PAW double counting = 18958.10766450 -18813.65221592 entropy T*S EENTRO = 0.03903965 eigenvalues EBANDS = -2132.82426844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41787547 eV energy without entropy = -383.45691512 energy(sigma->0) = -383.43088869 -------------------------------------------------------------------------------------------------------- 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 -57.5585 2 -57.3922 3 -57.9493 4 -57.6650 5 -57.5576 6 -58.0381 7 -93.0325 8 -93.4999 9 -92.9916 10 -92.7340 11 -92.7119 12 -93.1961 13 -93.5952 14 -93.1609 15 -92.7811 16 -92.8875 17 -79.3383 18 -79.6661 19 -80.4071 20 -80.2244 21 -79.5684 22 -79.8537 23 -80.5247 24 -80.3053 25 -71.9061 26 -72.1532 27 -72.1654 28 -71.9390 29 -72.4394 30 -72.2219 31 -41.6737 32 -41.5793 33 -43.3829 34 -41.1889 35 -41.1453 36 -41.2489 37 -41.7474 38 -41.7834 39 -41.7173 40 -44.7317 41 -44.6707 42 -39.6913 43 -39.6779 44 -39.6935 45 -39.6967 46 -39.6719 47 -39.7593 48 -42.8522 49 -42.8748 50 -42.8264 51 -42.9086 52 -41.8002 53 -41.7145 54 -43.5994 55 -41.4040 56 -41.3665 57 -41.5199 58 -41.8319 59 -41.8618 60 -41.8104 61 -44.8463 62 -44.7419 63 -39.9279 64 -39.8988 65 -39.8105 66 -39.8128 67 -39.7776 68 -39.8661 69 -43.1489 70 -43.1461 71 -42.9485 72 -42.9704 E-fermi : -5.1151 XC(G=0): -1.0279 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0835 2.00000 2 -24.9831 2.00000 3 -24.5284 2.00000 4 -24.4279 2.00000 5 -24.2131 2.00000 6 -24.0265 2.00000 7 -23.7031 2.00000 8 -23.4943 2.00000 9 -20.6401 2.00000 10 -20.4676 2.00000 11 -20.3607 2.00000 12 -20.2659 2.00000 13 -19.5669 2.00000 14 -19.4749 2.00000 15 -17.3245 2.00000 16 -17.2073 2.00000 17 -16.8406 2.00000 18 -16.6749 2.00000 19 -16.4369 2.00000 20 -16.2467 2.00000 21 -13.7443 2.00000 22 -13.5660 2.00000 23 -13.4003 2.00000 24 -13.1897 2.00000 25 -12.8155 2.00000 26 -12.7538 2.00000 27 -12.5810 2.00000 28 -12.4878 2.00000 29 -12.2869 2.00000 30 -12.0936 2.00000 31 -11.7549 2.00000 32 -11.5769 2.00000 33 -11.5425 2.00000 34 -11.3628 2.00000 35 -11.2865 2.00000 36 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-5.8333 2.00000 89 -5.5755 2.00535 90 -5.3295 2.06216 91 -5.2901 2.01359 92 -5.2549 1.91890 93 -0.8434 -0.00000 94 -0.7463 -0.00000 95 -0.4118 -0.00000 96 -0.2896 -0.00000 97 -0.1924 -0.00000 98 -0.1176 -0.00000 99 -0.0332 -0.00000 100 0.0022 -0.00000 101 0.1657 -0.00000 102 0.2373 0.00000 103 0.2870 0.00000 104 0.3620 0.00000 105 0.3896 0.00000 106 0.4054 0.00000 107 0.5106 0.00000 108 0.5325 0.00000 109 0.5732 0.00000 110 0.6361 0.00000 111 0.6519 0.00000 112 0.6701 0.00000 113 0.6842 0.00000 114 0.7155 0.00000 115 0.7611 0.00000 116 0.7846 0.00000 117 0.8128 0.00000 118 0.8261 0.00000 119 0.8389 0.00000 120 0.8691 0.00000 121 0.9100 0.00000 122 0.9198 0.00000 123 0.9472 0.00000 124 1.0601 0.00000 125 1.0769 0.00000 126 1.0821 0.00000 127 1.0988 0.00000 128 1.1208 0.00000 129 1.1702 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636 total augmentation occupancy for first ion, spin component: 1 7.244 -3.068 0.100 0.202 -0.037 0.015 0.031 -0.006 -3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.599 0.005 -0.002 0.124 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 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4962.79707 4139.66652 5522.56556 665.10244 -458.86622 1333.02108 Hartree 6935.15074 6275.43636 7772.13842 565.61163 -386.02489 1280.26378 E(xc) -723.90958 -724.25560 -724.04962 0.26677 -0.29603 -0.04220 Local -13889.00005-12404.75121-15262.13499 -1223.02989 823.05936 -2615.28863 n-local -65.40630 -62.81641 -64.30557 -0.11987 -0.32823 -1.37800 augment 10.94154 10.20410 10.04965 -0.35754 1.47089 -0.02702 Kinetic 2746.87070 2743.01886 2722.26342 -6.88425 21.11092 4.59878 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.7931252 -10.7346237 -10.7103930 0.5892893 0.1258008 1.1477926 in kB -1.7433692 -1.9109745 -1.9066610 0.1049051 0.0223950 0.2043297 external PRESSURE = -1.8536683 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.994E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.118E+01 0.137E+01 0.329E+01 -.220E-04 -.142E-04 0.304E-05 0.583E+02 0.183E+03 0.279E+02 -.580E+02 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-.293E+02 -.577E+02 -.559E+02 0.306E+02 0.646E+02 0.576E+02 -.133E+01 -.689E+01 -.171E+01 0.432E-05 0.225E-04 -.877E-05 -.765E+02 0.574E+02 -.454E+02 0.822E+02 -.616E+02 0.469E+02 -.569E+01 0.414E+01 -.151E+01 0.151E-04 0.132E-05 -.121E-04 -.708E+02 0.118E+02 0.649E+02 0.759E+02 -.103E+02 -.697E+02 -.514E+01 -.155E+01 0.476E+01 0.560E-04 0.544E-04 -.329E-04 -.356E+02 0.835E+02 -.330E+02 0.375E+02 -.889E+02 0.373E+02 -.195E+01 0.538E+01 -.432E+01 0.186E-04 -.174E-04 0.647E-04 ----------------------------------------------------------------------------------------------- 0.383E+02 -.578E+02 -.327E+02 0.121E-12 -.796E-12 -.249E-12 -.383E+02 0.578E+02 0.327E+02 0.698E-03 0.597E-03 -.166E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38816 10.54561 4.83736 -0.009153 0.003227 0.001324 7.94646 7.94189 4.10539 -0.008924 -0.003692 -0.000810 4.04078 9.12047 3.35673 -0.002552 -0.000915 -0.001908 19.42498 12.77424 7.35177 0.036211 -0.015045 -0.012056 16.54564 11.62435 7.39363 0.052831 -0.078092 0.088367 17.92044 15.51330 7.35049 0.006603 0.003425 -0.001991 8.00559 9.80566 4.21071 0.013135 -0.003552 0.007584 4.98708 10.71433 3.62286 0.011529 0.013977 -0.006964 10.74798 10.79015 5.35142 0.028977 -0.006022 0.012684 13.41431 9.49421 5.35342 -0.096491 0.071197 -0.086741 11.17911 8.44623 7.21921 -0.026231 0.040402 0.020520 18.24583 11.49792 6.63847 -0.025703 0.037921 0.094799 19.34774 14.50484 6.67847 0.030549 0.041720 0.017359 19.14458 8.44223 6.58055 -0.078016 -0.036728 -0.088879 17.19665 6.41529 5.52458 0.052652 -0.192901 -0.083802 17.04356 7.33194 8.45185 -0.247567 -0.059968 -0.432050 8.38342 10.46595 2.74305 -0.005298 -0.005757 -0.015386 9.20412 10.21206 5.27505 -0.043955 -0.001269 -0.008064 5.72110 11.23284 2.20838 -0.007732 -0.003543 0.009699 3.92642 11.93646 4.02766 0.001981 -0.007191 0.003759 18.15720 11.66249 4.99504 -0.025395 -0.015378 -0.006694 18.82626 9.99956 6.99768 0.038429 -0.009490 0.021693 19.21772 14.28884 5.02233 -0.001874 -0.007781 -0.015902 20.77706 15.33180 6.91361 -0.006168 0.020690 0.005904 11.78570 9.52958 5.97765 0.068682 -0.007239 -0.043616 10.30568 9.20358 8.50016 -0.009882 -0.011629 -0.002892 14.04365 11.10203 5.42325 -0.064077 0.015204 -0.060678 17.78328 7.39651 6.84798 0.051755 0.128865 0.301678 18.09874 7.70688 9.74771 0.222124 0.051037 0.172645 18.24586 5.15782 4.96208 -0.070127 0.076747 0.003541 6.03941 9.97326 5.71451 0.003579 0.004421 -0.004478 6.62345 11.56251 5.19979 0.000442 -0.005594 -0.005954 7.61834 10.86988 2.28179 0.006434 -0.004311 0.000689 7.79176 7.48174 5.09274 -0.003112 -0.004383 0.003726 8.89796 7.56111 3.70412 0.001344 -0.003022 -0.000462 7.14305 7.60028 3.43475 0.001793 0.001639 0.002028 3.24537 9.24519 2.60598 -0.000006 0.000351 -0.000927 3.57451 8.76625 4.28959 -0.001074 0.000070 0.000762 4.71263 8.32431 3.00241 -0.000837 -0.007217 -0.001144 5.16588 11.69434 1.56037 -0.006744 0.003222 -0.001081 3.07490 11.68960 4.41859 -0.002075 -0.008923 0.004624 11.24059 11.18937 4.00401 -0.008775 0.000408 -0.003240 10.71551 11.96679 6.26775 -0.003788 0.002666 0.002253 14.14500 8.45909 6.14845 0.020037 -0.010151 0.007848 13.48660 9.14485 3.90275 -0.021859 -0.052920 0.006838 10.23635 7.46454 6.61387 -0.018054 -0.027540 0.001060 12.36457 7.76271 7.80627 0.010471 -0.010173 0.004411 9.35714 9.53359 8.33442 0.018006 -0.005352 0.002665 10.78627 9.81229 9.15919 -0.008910 -0.000609 -0.006729 14.76448 11.38760 4.76101 -0.040052 -0.037595 -0.015510 14.21351 11.54074 6.32605 -0.120814 0.013708 -0.073246 19.29521 12.80147 8.44710 0.016379 0.005614 0.004882 20.44533 12.39789 7.16523 0.057936 0.025580 0.005907 18.53242 12.50485 4.66278 -0.001371 0.021339 -0.009024 16.53871 11.42511 8.47620 0.068425 0.058859 -0.008757 15.90920 10.86625 6.91526 0.064299 -0.004391 0.071137 16.09697 12.61371 7.21387 0.007871 -0.000231 0.028389 17.89745 16.52180 6.90920 0.002283 -0.001674 0.001007 17.98182 15.62389 8.44461 0.003402 0.001792 -0.001266 16.95842 15.03057 7.12261 -0.006760 -0.001635 -0.000516 19.45936 15.03604 4.45265 0.002044 0.003351 -0.007241 20.78681 16.03248 7.58371 0.001379 -0.011025 -0.015945 19.48884 8.34138 5.12832 0.010897 0.006191 0.015976 20.31835 8.03577 7.40151 0.031617 -0.007789 0.033999 15.94389 5.77465 6.01714 -0.007103 0.008349 0.009659 16.95168 7.27039 4.33205 -0.007623 0.030227 -0.029021 15.92510 8.32050 8.54505 0.050737 -0.034598 0.026527 16.52693 5.94228 8.62478 0.020792 0.014974 0.026438 18.29547 8.67731 9.97716 -0.017301 0.032155 0.018228 18.90880 7.12587 9.94999 0.000028 -0.020635 0.011767 18.98495 5.38156 4.29939 -0.009181 -0.008813 0.010501 18.53219 4.40317 5.58159 -0.001069 -0.004558 -0.009904 ----------------------------------------------------------------------------------- total drift: -0.029855 0.001262 0.014628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4178754711 eV energy without entropy= -383.4569151227 energy(sigma->0) = -383.43088869 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.496 0.013 2.181 5 0.673 1.509 0.017 2.199 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.905 10 0.679 0.984 0.238 1.901 11 0.679 0.982 0.236 1.897 12 0.666 0.964 0.338 1.968 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.979 0.005 4.217 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.963 2.234 0.014 3.212 27 0.966 2.233 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.241 0.014 3.218 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 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 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 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.151 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 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 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): 698.701 User time (sec): 631.139 System time (sec): 67.562 Elapsed time (sec): 701.679 Maximum memory used (kb): 1305840. Average memory used (kb): N/A Minor page faults: 386969 Major page faults: 0 Voluntary context switches: 12652