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 02:12:02 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 0.323- 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- 53 1.10 52 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 1.72 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 0.466- 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 1.72 27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.456- 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 0.103 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 0.472 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 0.318- 27 1.02 51 0.473 0.577 0.421- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 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 0.531 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) 0.212958210 0.527289030 0.322518610 0.264903910 0.397103830 0.273727380 0.134715080 0.456013600 0.223824030 0.647488610 0.638728220 0.490053090 0.551751050 0.581351040 0.493304840 0.597331050 0.775680030 0.490001530 0.266864490 0.490284610 0.280773950 0.166264520 0.535693890 0.241543420 0.358287710 0.539506050 0.356815510 0.447029400 0.474583270 0.356754820 0.372656720 0.422318510 0.481357040 0.608254890 0.574929270 0.442605370 0.644908010 0.725246030 0.445189570 0.638127960 0.422125110 0.438693110 0.573225600 0.320757470 0.368317980 0.568076050 0.366614870 0.563377350 0.279454200 0.523238270 0.182907700 0.306844770 0.510610700 0.351691840 0.190719860 0.561655750 0.147262830 0.130909940 0.596773510 0.268573310 0.605151880 0.583151800 0.333011990 0.627520350 0.499998850 0.466474140 0.640566570 0.714439110 0.334770630 0.692542220 0.766597140 0.460857260 0.392849050 0.476482000 0.398587750 0.343541180 0.460165810 0.566723400 0.467762750 0.555095140 0.361031060 0.592763500 0.369819220 0.456478260 0.603237790 0.385329220 0.649703840 0.608163540 0.257863570 0.330728520 0.201341320 0.498655220 0.380979320 0.220819490 0.578127470 0.346670060 0.253979190 0.543492780 0.152134380 0.259750300 0.374067830 0.339523370 0.296617130 0.378029160 0.247003500 0.238123880 0.380011620 0.229034070 0.108204380 0.462268950 0.173767370 0.119170900 0.438312870 0.286021260 0.157110050 0.416208120 0.200200790 0.172210200 0.584718360 0.104065440 0.102522400 0.584461160 0.294624220 0.374703930 0.559466520 0.267028210 0.357209290 0.598313230 0.417862940 0.471522600 0.423032990 0.409881270 0.449589930 0.457203410 0.260196830 0.341248390 0.373240510 0.440956400 0.412179430 0.388127580 0.520429590 0.311929100 0.476677890 0.555662540 0.359552660 0.490611550 0.610631270 0.492136520 0.569357050 0.317523730 0.473483820 0.577046420 0.421149980 0.643154570 0.640071460 0.563071060 0.681488530 0.619926100 0.477634350 0.617720180 0.625233720 0.310819110 0.551324020 0.571304090 0.565389110 0.530785990 0.543227630 0.461397380 0.536617950 0.630642280 0.480965570 0.596554560 0.826097680 0.460561530 0.599368000 0.781204120 0.562948490 0.565260370 0.751551020 0.474808060 0.648624760 0.751802450 0.296793450 0.692872930 0.801630960 0.505536480 0.649603910 0.417085320 0.341839270 0.677255680 0.401815280 0.493404650 0.531447940 0.288757560 0.401097980 0.565032360 0.363517400 0.288794910 0.530800160 0.416036380 0.569703290 0.550881060 0.297084890 0.574968920 0.609829670 0.433883330 0.665118180 0.630296520 0.356292610 0.663335690 0.632789790 0.269089840 0.286582040 0.617693160 0.220173230 0.372032020 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) 0.21295821 0.52728903 0.32251861 0.26490391 0.39710383 0.27372738 0.13471508 0.45601360 0.22382403 0.64748861 0.63872822 0.49005309 0.55175105 0.58135104 0.49330484 0.59733105 0.77568003 0.49000153 0.26686449 0.49028461 0.28077395 0.16626452 0.53569389 0.24154342 0.35828771 0.53950605 0.35681551 0.44702940 0.47458327 0.35675482 0.37265672 0.42231851 0.48135704 0.60825489 0.57492927 0.44260537 0.64490801 0.72524603 0.44518957 0.63812796 0.42212511 0.43869311 0.57322560 0.32075747 0.36831798 0.56807605 0.36661487 0.56337735 0.27945420 0.52323827 0.18290770 0.30684477 0.51061070 0.35169184 0.19071986 0.56165575 0.14726283 0.13090994 0.59677351 0.26857331 0.60515188 0.58315180 0.33301199 0.62752035 0.49999885 0.46647414 0.64056657 0.71443911 0.33477063 0.69254222 0.76659714 0.46085726 0.39284905 0.47648200 0.39858775 0.34354118 0.46016581 0.56672340 0.46776275 0.55509514 0.36103106 0.59276350 0.36981922 0.45647826 0.60323779 0.38532922 0.64970384 0.60816354 0.25786357 0.33072852 0.20134132 0.49865522 0.38097932 0.22081949 0.57812747 0.34667006 0.25397919 0.54349278 0.15213438 0.25975030 0.37406783 0.33952337 0.29661713 0.37802916 0.24700350 0.23812388 0.38001162 0.22903407 0.10820438 0.46226895 0.17376737 0.11917090 0.43831287 0.28602126 0.15711005 0.41620812 0.20020079 0.17221020 0.58471836 0.10406544 0.10252240 0.58446116 0.29462422 0.37470393 0.55946652 0.26702821 0.35720929 0.59831323 0.41786294 0.47152260 0.42303299 0.40988127 0.44958993 0.45720341 0.26019683 0.34124839 0.37324051 0.44095640 0.41217943 0.38812758 0.52042959 0.31192910 0.47667789 0.55566254 0.35955266 0.49061155 0.61063127 0.49213652 0.56935705 0.31752373 0.47348382 0.57704642 0.42114998 0.64315457 0.64007146 0.56307106 0.68148853 0.61992610 0.47763435 0.61772018 0.62523372 0.31081911 0.55132402 0.57130409 0.56538911 0.53078599 0.54322763 0.46139738 0.53661795 0.63064228 0.48096557 0.59655456 0.82609768 0.46056153 0.59936800 0.78120412 0.56294849 0.56526037 0.75155102 0.47480806 0.64862476 0.75180245 0.29679345 0.69287293 0.80163096 0.50553648 0.64960391 0.41708532 0.34183927 0.67725568 0.40181528 0.49340465 0.53144794 0.28875756 0.40109798 0.56503236 0.36351740 0.28879491 0.53080016 0.41603638 0.56970329 0.55088106 0.29708489 0.57496892 0.60982967 0.43388333 0.66511818 0.63029652 0.35629261 0.66333569 0.63278979 0.26908984 0.28658204 0.61769316 0.22017323 0.37203202 position of ions in cartesian coordinates (Angst): 6.38874630 10.54578060 4.83777915 7.94711730 7.94207660 4.10591070 4.04145240 9.12027200 3.35736045 19.42465830 12.77456440 7.35079635 16.55253150 11.62702080 7.39957260 17.91993150 15.51360060 7.35002295 8.00593470 9.80569220 4.21160925 4.98793560 10.71387780 3.62315130 10.74863130 10.79012100 5.35223265 13.41088200 9.49166540 5.35132230 11.17970160 8.44637020 7.22035560 18.24764670 11.49858540 6.63908055 19.34724030 14.50492060 6.67784355 19.14383880 8.44250220 6.58039665 17.19676800 6.41514940 5.52476970 17.04228150 7.33229740 8.45066025 8.38362600 10.46476540 2.74361550 9.20534310 10.21221400 5.27537760 5.72159580 11.23311500 2.20894245 3.92729820 11.93547020 4.02859965 18.15455640 11.66303600 4.99517985 18.82561050 9.99997700 6.99711210 19.21699710 14.28878220 5.02155945 20.77626660 15.33194280 6.91285890 11.78547150 9.52964000 5.97881625 10.30623540 9.20331620 8.50085100 14.03288250 11.10190280 5.41546590 17.78290500 7.39638440 6.84717390 18.09713370 7.70658440 9.74555760 18.24490620 5.15727140 4.96092780 6.04023960 9.97310440 5.71468980 6.62458470 11.56254940 5.20005090 7.61937570 10.86985560 2.28201570 7.79250900 7.48135660 5.09285055 8.89851390 7.56058320 3.70505250 7.14371640 7.60023240 3.43551105 3.24613140 9.24537900 2.60651055 3.57512700 8.76625740 4.29031890 4.71330150 8.32416240 3.00301185 5.16630600 11.69436720 1.56098160 3.07567200 11.68922320 4.41936330 11.24111790 11.18933040 4.00542315 10.71627870 11.96626460 6.26794410 14.14567800 8.46065980 6.14821905 13.48769790 9.14406820 3.90295245 10.23745170 7.46481020 6.61434600 12.36538290 7.76255160 7.80644385 9.35787300 9.53355780 8.33493810 10.78657980 9.81223100 9.15946905 14.76409560 11.38714100 4.76285595 14.20451460 11.54092840 6.31724970 19.29463710 12.80142920 8.44606590 20.44465590 12.39852200 7.16451525 18.53160540 12.50467440 4.66228665 16.53972060 11.42608180 8.48083665 15.92357970 10.86455260 6.92096070 16.09853850 12.61284560 7.21448355 17.89663680 16.52195360 6.90842295 17.98104000 15.62408240 8.44422735 16.95781110 15.03102040 7.12212090 19.45874280 15.03604900 4.45190175 20.78618790 16.03261920 7.58304720 19.48811730 8.34170640 5.12758905 20.31767040 8.03630560 7.40106975 15.94343820 5.77515120 6.01646970 16.95097080 7.27034800 4.33192365 15.92400480 8.32072760 8.54554935 16.52643180 5.94169780 8.62453380 18.29489010 8.67766660 9.97677270 18.90889560 7.12585220 9.95003535 18.98369370 5.38179680 4.29873060 18.53079480 4.40346460 5.58048030 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2384 Maximum index for augmentation-charges 1419 (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) : 0.1450506E+04 (-0.4421364E+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 = 14627.28447289 -Hartree energ DENC = -20143.90361530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09862503 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01280009 eigenvalues EBANDS = -1102.83666695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.50556795 eV energy without entropy = 1450.49276786 energy(sigma->0) = 1450.50130125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217995E+04 (-0.1142873E+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 = 14627.28447289 -Hartree energ DENC = -20143.90361530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09862503 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06027521 eigenvalues EBANDS = -2320.87929952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.51041049 eV energy without entropy = 232.45013528 energy(sigma->0) = 232.49031876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5936130E+03 (-0.5903875E+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 = 14627.28447289 -Hartree energ DENC = -20143.90361530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09862503 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02243142 eigenvalues EBANDS = -2914.45448136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.10261514 eV energy without entropy = -361.12504655 energy(sigma->0) = -361.11009227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7207432E+02 (-0.7182991E+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 = 14627.28447289 -Hartree energ DENC = -20143.90361530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09862503 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03880224 eigenvalues EBANDS = -2986.54517424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.17693720 eV energy without entropy = -433.21573944 energy(sigma->0) = -433.18987128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647045E+01 (-0.1644232E+01) number of electron 184.0000111 magnetization augmentation part 8.2821693 magnetization Broyden mixing: rms(total) = 0.42632E+01 rms(broyden)= 0.42607E+01 rms(prec ) = 0.44229E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20143.90361530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09862503 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03919676 eigenvalues EBANDS = -2988.19261366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82398209 eV energy without entropy = -434.86317885 energy(sigma->0) = -434.83704768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585619E+02 (-0.1471637E+02) number of electron 184.0000095 magnetization augmentation part 6.3920600 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20572.20351436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36069070 PAW double counting = 10134.80723050 -9989.31615875 entropy T*S EENTRO = 0.04428404 eigenvalues EBANDS = -2534.18650184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96779123 eV energy without entropy = -389.01207527 energy(sigma->0) = -388.98255258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455624E+01 (-0.1341376E+01) number of electron 184.0000095 magnetization augmentation part 6.1001601 magnetization Broyden mixing: rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20715.47469542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.56864794 PAW double counting = 15051.86945257 -14907.10816468 entropy T*S EENTRO = 0.02548805 eigenvalues EBANDS = -2394.91907410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51216716 eV energy without entropy = -385.53765521 energy(sigma->0) = -385.52066318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1465807E+01 (-0.2064461E+00) number of electron 184.0000096 magnetization augmentation part 6.1962522 magnetization Broyden mixing: rms(total) = 0.42952E+00 rms(broyden)= 0.42946E+00 rms(prec ) = 0.44847E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.2723 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20789.13033252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54086379 PAW double counting = 17280.73141213 -17136.18206667 entropy T*S EENTRO = 0.03922321 eigenvalues EBANDS = -2323.57163856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04636014 eV energy without entropy = -384.08558335 energy(sigma->0) = -384.05943454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5522075E+00 (-0.1004161E+00) number of electron 184.0000096 magnetization augmentation part 6.1681250 magnetization Broyden mixing: rms(total) = 0.10788E+00 rms(broyden)= 0.10777E+00 rms(prec ) = 0.12726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.3030 1.1208 0.9677 0.9677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20872.12234054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70298039 PAW double counting = 18966.05801137 -18821.81756871 entropy T*S EENTRO = 0.02702189 eigenvalues EBANDS = -2243.86843554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49415265 eV energy without entropy = -383.52117454 energy(sigma->0) = -383.50315995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6019077E-01 (-0.1365484E-01) number of electron 184.0000096 magnetization augmentation part 6.1577054 magnetization Broyden mixing: rms(total) = 0.95801E-01 rms(broyden)= 0.95685E-01 rms(prec ) = 0.11273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 2.3088 1.1320 1.0130 0.8682 0.8682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20891.41303781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21090826 PAW double counting = 19039.41550696 -18895.14397669 entropy T*S EENTRO = 0.04030288 eigenvalues EBANDS = -2225.06984397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43396188 eV energy without entropy = -383.47426476 energy(sigma->0) = -383.44739618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1534126E-01 (-0.2886195E-01) number of electron 184.0000096 magnetization augmentation part 6.1553564 magnetization Broyden mixing: rms(total) = 0.92141E-01 rms(broyden)= 0.91945E-01 rms(prec ) = 0.10899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 2.2239 1.4459 1.1269 1.1269 0.8770 0.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20900.59626811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38087773 PAW double counting = 19051.07209545 -18906.76804576 entropy T*S EENTRO = 0.03990553 eigenvalues EBANDS = -2216.07336396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41862063 eV energy without entropy = -383.45852616 energy(sigma->0) = -383.43192247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1025458E-01 (-0.3022033E-01) number of electron 184.0000096 magnetization augmentation part 6.1589012 magnetization Broyden mixing: rms(total) = 0.89427E-01 rms(broyden)= 0.89232E-01 rms(prec ) = 0.10190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.0651 1.9178 1.0695 1.0695 0.7211 0.7211 0.3143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20915.65152049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60261073 PAW double counting = 19034.45049167 -18890.08906319 entropy T*S EENTRO = 0.03381600 eigenvalues EBANDS = -2201.28087926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40836605 eV energy without entropy = -383.44218205 energy(sigma->0) = -383.41963805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2924805E-01 (-0.2453483E-02) number of electron 184.0000096 magnetization augmentation part 6.1562135 magnetization Broyden mixing: rms(total) = 0.58010E-01 rms(broyden)= 0.57982E-01 rms(prec ) = 0.69706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.1618 2.1618 1.0904 1.0904 0.7130 0.7130 0.7056 0.3695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20923.61751825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.75124454 PAW double counting = 19030.02400099 -18885.64799935 entropy T*S EENTRO = 0.04224955 eigenvalues EBANDS = -2193.45727397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37911800 eV energy without entropy = -383.42136755 energy(sigma->0) = -383.39320118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7550710E-02 (-0.3307485E-02) number of electron 184.0000096 magnetization augmentation part 6.1516085 magnetization Broyden mixing: rms(total) = 0.34435E-01 rms(broyden)= 0.34236E-01 rms(prec ) = 0.45580E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 2.5072 2.5072 1.1510 1.1510 0.9986 0.6715 0.6715 0.6826 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20934.64261875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92617307 PAW double counting = 19018.29573432 -18873.89627774 entropy T*S EENTRO = 0.04036101 eigenvalues EBANDS = -2182.62111768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37156729 eV energy without entropy = -383.41192830 energy(sigma->0) = -383.38502096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2713867E-02 (-0.1998121E-02) number of electron 184.0000096 magnetization augmentation part 6.1513314 magnetization Broyden mixing: rms(total) = 0.30721E-01 rms(broyden)= 0.30612E-01 rms(prec ) = 0.37897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1846 2.8519 2.6334 1.1118 1.1118 0.9035 0.8287 0.8287 0.6099 0.6099 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20950.71422409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16444220 PAW double counting = 19010.24066084 -18865.81110071 entropy T*S EENTRO = 0.04052200 eigenvalues EBANDS = -2166.81533215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36885342 eV energy without entropy = -383.40937543 energy(sigma->0) = -383.38236076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2886115E-02 (-0.6370443E-03) number of electron 184.0000096 magnetization augmentation part 6.1491437 magnetization Broyden mixing: rms(total) = 0.21541E-01 rms(broyden)= 0.21434E-01 rms(prec ) = 0.27354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 3.3037 2.5147 1.1083 1.1083 0.6511 0.6511 0.9864 0.8630 0.8630 0.7061 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20959.43654114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26726477 PAW double counting = 18993.33207887 -18848.89148639 entropy T*S EENTRO = 0.03986390 eigenvalues EBANDS = -2158.20909804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37173954 eV energy without entropy = -383.41160344 energy(sigma->0) = -383.38502750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6602003E-02 (-0.3076307E-03) number of electron 184.0000096 magnetization augmentation part 6.1483560 magnetization Broyden mixing: rms(total) = 0.18523E-01 rms(broyden)= 0.18511E-01 rms(prec ) = 0.22625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 3.7429 2.4882 1.8319 1.3183 1.0024 1.0024 1.0363 1.0363 0.6185 0.6185 0.5860 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20966.56415267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33207750 PAW double counting = 18980.81651792 -18836.37062606 entropy T*S EENTRO = 0.03980058 eigenvalues EBANDS = -2151.15813730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37834154 eV energy without entropy = -383.41814212 energy(sigma->0) = -383.39160840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1601276E-01 (-0.4701047E-03) number of electron 184.0000096 magnetization augmentation part 6.1486982 magnetization Broyden mixing: rms(total) = 0.12475E-01 rms(broyden)= 0.12384E-01 rms(prec ) = 0.14445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 4.9521 2.4084 2.4084 0.9267 0.9267 1.0489 1.0489 1.1160 1.0266 0.6201 0.6201 0.6283 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20976.93295563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38705511 PAW double counting = 18967.99207513 -18823.54408773 entropy T*S EENTRO = 0.03968799 eigenvalues EBANDS = -2140.86230765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39435430 eV energy without entropy = -383.43404229 energy(sigma->0) = -383.40758363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5711160E-02 (-0.2129085E-03) number of electron 184.0000096 magnetization augmentation part 6.1493706 magnetization Broyden mixing: rms(total) = 0.10880E-01 rms(broyden)= 0.10877E-01 rms(prec ) = 0.12089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 5.1113 2.4105 2.4105 1.0330 1.0330 1.0734 1.0734 0.6160 0.6160 0.9457 0.9457 0.7970 0.3580 0.5942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20981.09064308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40755264 PAW double counting = 18962.21006450 -18817.75891914 entropy T*S EENTRO = 0.03953701 eigenvalues EBANDS = -2136.73383587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40006546 eV energy without entropy = -383.43960247 energy(sigma->0) = -383.41324447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4061144E-02 (-0.4428520E-04) number of electron 184.0000096 magnetization augmentation part 6.1487131 magnetization Broyden mixing: rms(total) = 0.44960E-02 rms(broyden)= 0.44662E-02 rms(prec ) = 0.55185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 5.7171 2.5870 2.5870 1.2660 1.2660 1.2181 1.0390 1.0390 0.9462 0.9462 0.8818 0.6158 0.6158 0.6145 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20981.91079744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40807733 PAW double counting = 18966.79222781 -18822.34181644 entropy T*S EENTRO = 0.03934211 eigenvalues EBANDS = -2135.91733847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40412661 eV energy without entropy = -383.44346872 energy(sigma->0) = -383.41724064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6964876E-02 (-0.5716019E-04) number of electron 184.0000096 magnetization augmentation part 6.1485180 magnetization Broyden mixing: rms(total) = 0.53733E-02 rms(broyden)= 0.53583E-02 rms(prec ) = 0.60849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 6.6331 3.0034 2.4240 1.4297 1.4297 1.2257 1.0035 1.0035 0.9026 0.9026 0.8872 0.8872 0.6163 0.6163 0.3580 0.6178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20983.46775299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40328716 PAW double counting = 18974.96333544 -18830.51311506 entropy T*S EENTRO = 0.03928209 eigenvalues EBANDS = -2134.36230661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41109148 eV energy without entropy = -383.45037358 energy(sigma->0) = -383.42418551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4017106E-02 (-0.2357149E-04) number of electron 184.0000096 magnetization augmentation part 6.1484409 magnetization Broyden mixing: rms(total) = 0.22157E-02 rms(broyden)= 0.21972E-02 rms(prec ) = 0.26320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 7.0680 3.1975 2.1778 2.1778 1.1411 1.1411 1.1705 1.1705 0.9318 0.9318 0.6162 0.6162 0.8550 0.8550 0.8427 0.6154 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.28958655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39816631 PAW double counting = 18977.72201384 -18833.27107226 entropy T*S EENTRO = 0.03922967 eigenvalues EBANDS = -2133.54003809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41510859 eV energy without entropy = -383.45433826 energy(sigma->0) = -383.42818515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2170718E-02 (-0.1029293E-04) number of electron 184.0000096 magnetization augmentation part 6.1483960 magnetization Broyden mixing: rms(total) = 0.17783E-02 rms(broyden)= 0.17770E-02 rms(prec ) = 0.20974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 7.2360 3.4299 2.1285 2.1285 1.4862 1.4862 0.9196 0.9196 1.0508 1.0508 0.6162 0.6162 0.8739 0.8739 0.9737 0.9180 0.3580 0.6185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.48644198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39317830 PAW double counting = 18977.13772403 -18832.68634057 entropy T*S EENTRO = 0.03918734 eigenvalues EBANDS = -2133.34076492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41727931 eV energy without entropy = -383.45646665 energy(sigma->0) = -383.43034175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1883547E-02 (-0.9381073E-05) number of electron 184.0000096 magnetization augmentation part 6.1483004 magnetization Broyden mixing: rms(total) = 0.10860E-02 rms(broyden)= 0.10854E-02 rms(prec ) = 0.13037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 7.6644 4.0199 2.3721 2.3721 1.3953 1.3953 1.2283 1.2283 0.9184 0.9184 0.6163 0.6163 1.0532 1.0532 0.8651 0.8651 0.3580 0.7923 0.6199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.63586376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39043657 PAW double counting = 18976.51731809 -18832.06617597 entropy T*S EENTRO = 0.03917391 eigenvalues EBANDS = -2133.19023019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41916285 eV energy without entropy = -383.45833677 energy(sigma->0) = -383.43222083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1097401E-02 (-0.4830360E-05) number of electron 184.0000096 magnetization augmentation part 6.1483448 magnetization Broyden mixing: rms(total) = 0.78910E-03 rms(broyden)= 0.78757E-03 rms(prec ) = 0.91673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6207 7.9245 4.5511 2.4761 2.4761 1.4602 1.4602 1.2028 1.2028 1.1539 0.9408 0.9408 0.6162 0.6162 0.3580 0.9084 0.9084 0.8791 0.8791 0.8404 0.6185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.73625716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38803627 PAW double counting = 18976.78470722 -18832.33360020 entropy T*S EENTRO = 0.03917349 eigenvalues EBANDS = -2133.08849837 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42026026 eV energy without entropy = -383.45943375 energy(sigma->0) = -383.43331809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3714700E-03 (-0.1367359E-05) number of electron 184.0000096 magnetization augmentation part 6.1483636 magnetization Broyden mixing: rms(total) = 0.54006E-03 rms(broyden)= 0.53740E-03 rms(prec ) = 0.63963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6714 8.2742 5.0306 2.6188 2.6188 1.4468 1.4468 1.4680 1.2784 1.2784 0.9340 0.9340 1.0709 1.0709 0.6163 0.6163 0.8979 0.8979 0.3580 0.8800 0.7419 0.6195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.78062506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38769184 PAW double counting = 18977.28411784 -18832.83298766 entropy T*S EENTRO = 0.03916220 eigenvalues EBANDS = -2133.04416937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42063173 eV energy without entropy = -383.45979392 energy(sigma->0) = -383.43368579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3260068E-03 (-0.1463799E-05) number of electron 184.0000096 magnetization augmentation part 6.1483778 magnetization Broyden mixing: rms(total) = 0.49481E-03 rms(broyden)= 0.49449E-03 rms(prec ) = 0.56099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 8.4642 5.4815 3.0545 2.5156 2.1563 1.5113 1.5113 0.9414 0.9414 0.6163 0.6163 0.3580 1.0234 1.0234 1.0842 1.0842 1.0646 0.9092 0.9092 0.8920 0.6194 0.7437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.80642593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38742345 PAW double counting = 18976.76802450 -18832.31682604 entropy T*S EENTRO = 0.03915490 eigenvalues EBANDS = -2133.01848710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42095773 eV energy without entropy = -383.46011263 energy(sigma->0) = -383.43400937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1431977E-03 (-0.4722169E-06) number of electron 184.0000096 magnetization augmentation part 6.1483614 magnetization Broyden mixing: rms(total) = 0.22665E-03 rms(broyden)= 0.22369E-03 rms(prec ) = 0.26019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7191 8.4794 5.7859 3.1043 2.4414 2.4414 1.5767 1.5767 1.2087 1.2087 0.9371 0.9371 0.6163 0.6163 0.3580 1.1322 1.0777 1.0777 0.9177 0.9177 0.8771 0.8771 0.6193 0.7554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.82394295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38771769 PAW double counting = 18976.45046959 -18831.99931631 entropy T*S EENTRO = 0.03914906 eigenvalues EBANDS = -2133.00135650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42110093 eV energy without entropy = -383.46024999 energy(sigma->0) = -383.43415062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6306029E-04 (-0.2533886E-06) number of electron 184.0000096 magnetization augmentation part 6.1483539 magnetization Broyden mixing: rms(total) = 0.29636E-03 rms(broyden)= 0.29594E-03 rms(prec ) = 0.32579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7235 8.5957 5.9219 3.4522 2.4697 2.2870 1.4584 1.4584 1.5215 1.2844 1.2844 0.9410 0.9410 0.6163 0.6163 0.3580 1.0854 1.0854 0.9520 0.9520 0.9136 0.9136 0.8901 0.6193 0.7472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.83495632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38778326 PAW double counting = 18976.60127156 -18832.15019878 entropy T*S EENTRO = 0.03914717 eigenvalues EBANDS = -2132.99038936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42116399 eV energy without entropy = -383.46031116 energy(sigma->0) = -383.43421305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3329712E-04 (-0.1335090E-06) number of electron 184.0000096 magnetization augmentation part 6.1483510 magnetization Broyden mixing: rms(total) = 0.13509E-03 rms(broyden)= 0.13485E-03 rms(prec ) = 0.15072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7576 8.6808 6.1816 3.7651 2.5513 2.5224 1.5141 1.5141 1.6391 1.3261 1.3261 0.9392 0.9392 0.6163 0.6163 0.3580 1.1490 1.1490 1.0746 0.9547 0.9547 0.9407 0.9407 0.9190 0.6193 0.7501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.84440445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38779464 PAW double counting = 18976.63249564 -18832.18139115 entropy T*S EENTRO = 0.03914420 eigenvalues EBANDS = -2132.98101466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42119729 eV energy without entropy = -383.46034149 energy(sigma->0) = -383.43424535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2218507E-04 (-0.9276103E-07) number of electron 184.0000096 magnetization augmentation part 6.1483540 magnetization Broyden mixing: rms(total) = 0.68241E-04 rms(broyden)= 0.67850E-04 rms(prec ) = 0.77691E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8032 8.8899 6.5780 4.4720 2.6308 2.6308 2.0344 1.4513 1.4513 1.4005 1.4005 0.9398 0.9398 0.6163 0.6163 0.3580 1.2288 1.1079 1.1079 0.9242 0.9242 0.9884 0.9884 0.6193 0.9175 0.9175 0.7487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.84929867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38770644 PAW double counting = 18976.61762172 -18832.16650959 entropy T*S EENTRO = 0.03914178 eigenvalues EBANDS = -2132.97605965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42121947 eV energy without entropy = -383.46036126 energy(sigma->0) = -383.43426673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1111462E-04 (-0.5805259E-07) number of electron 184.0000096 magnetization augmentation part 6.1483620 magnetization Broyden mixing: rms(total) = 0.75636E-04 rms(broyden)= 0.75409E-04 rms(prec ) = 0.81860E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7848 8.8720 6.7612 4.5149 2.7842 2.5572 2.1657 1.4566 1.4566 1.2905 1.2905 1.1673 1.1673 0.9399 0.9399 0.6163 0.6163 0.3580 1.1409 1.1409 0.9396 0.9396 1.0039 0.9104 0.9104 0.6193 0.8816 0.7504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.85327234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38768090 PAW double counting = 18976.59006279 -18832.13892950 entropy T*S EENTRO = 0.03914169 eigenvalues EBANDS = -2132.97209263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42123059 eV energy without entropy = -383.46037228 energy(sigma->0) = -383.43427782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3262092E-05 (-0.1901703E-07) number of electron 184.0000096 magnetization augmentation part 6.1483620 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.28447289 -Hartree energ DENC = -20984.85292509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38767451 PAW double counting = 18976.61782002 -18832.16668709 entropy T*S EENTRO = 0.03914113 eigenvalues EBANDS = -2132.97243582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42123385 eV energy without entropy = -383.46037498 energy(sigma->0) = -383.43428089 -------------------------------------------------------------------------------------------------------- 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 -57.5584 2 -57.3903 3 -57.9496 4 -57.6617 5 -57.5551 6 -58.0376 7 -93.0313 8 -93.4990 9 -92.9856 10 -92.7249 11 -92.7115 12 -93.1917 13 -93.5956 14 -93.1652 15 -92.7799 16 -92.8892 17 -79.3369 18 -79.6637 19 -80.4073 20 -80.2234 21 -79.5700 22 -79.8599 23 -80.5243 24 -80.3061 25 -71.9064 26 -72.1563 27 -72.1573 28 -71.9437 29 -72.4409 30 -72.2231 31 -41.6751 32 -41.5804 33 -43.3824 34 -41.1880 35 -41.1438 36 -41.2483 37 -41.7478 38 -41.7837 39 -41.7177 40 -44.7333 41 -44.6718 42 -39.6867 43 -39.6778 44 -39.6904 45 -39.7012 46 -39.6703 47 -39.7604 48 -42.8559 49 -42.8802 50 -42.8047 51 -42.8981 52 -41.8021 53 -41.7186 54 -43.5970 55 -41.4142 56 -41.3750 57 -41.5207 58 -41.8312 59 -41.8607 60 -41.8087 61 -44.8450 62 -44.7420 63 -39.9268 64 -39.9030 65 -39.8096 66 -39.8062 67 -39.7826 68 -39.8626 69 -43.1374 70 -43.1307 71 -42.9537 72 -42.9790 E-fermi : -5.1200 XC(G=0): -1.0279 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0830 2.00000 2 -24.9839 2.00000 3 -24.5288 2.00000 4 -24.4282 2.00000 5 -24.2161 2.00000 6 -24.0252 2.00000 7 -23.7065 2.00000 8 -23.4931 2.00000 9 -20.6362 2.00000 10 -20.4701 2.00000 11 -20.3649 2.00000 12 -20.2682 2.00000 13 -19.5725 2.00000 14 -19.4788 2.00000 15 -17.3274 2.00000 16 -17.2081 2.00000 17 -16.8467 2.00000 18 -16.6754 2.00000 19 -16.4424 2.00000 20 -16.2467 2.00000 21 -13.7468 2.00000 22 -13.5676 2.00000 23 -13.4030 2.00000 24 -13.1905 2.00000 25 -12.8180 2.00000 26 -12.7587 2.00000 27 -12.5813 2.00000 28 -12.4890 2.00000 29 -12.2869 2.00000 30 -12.0943 2.00000 31 -11.7559 2.00000 32 -11.5740 2.00000 33 -11.5283 2.00000 34 -11.3697 2.00000 35 -11.2809 2.00000 36 -11.2035 2.00000 37 -10.6160 2.00000 38 -10.4782 2.00000 39 -10.2783 2.00000 40 -10.1514 2.00000 41 -10.0407 2.00000 42 -9.9025 2.00000 43 -9.8746 2.00000 44 -9.7654 2.00000 45 -9.6815 2.00000 46 -9.6582 2.00000 47 -9.5326 2.00000 48 -9.5129 2.00000 49 -9.4213 2.00000 50 -9.3782 2.00000 51 -9.3106 2.00000 52 -9.2657 2.00000 53 -9.1558 2.00000 54 -9.0813 2.00000 55 -9.0452 2.00000 56 -8.8906 2.00000 57 -8.8447 2.00000 58 -8.6940 2.00000 59 -8.6749 2.00000 60 -8.5944 2.00000 61 -8.4711 2.00000 62 -8.4274 2.00000 63 -8.2331 2.00000 64 -8.1514 2.00000 65 -8.1370 2.00000 66 -8.0390 2.00000 67 -7.9389 2.00000 68 -7.8897 2.00000 69 -7.8799 2.00000 70 -7.7653 2.00000 71 -7.5560 2.00000 72 -7.4590 2.00000 73 -7.4334 2.00000 74 -7.3239 2.00000 75 -7.2334 2.00000 76 -7.1112 2.00000 77 -7.0265 2.00000 78 -7.0031 2.00000 79 -6.9030 2.00000 80 -6.8118 2.00000 81 -6.8016 2.00000 82 -6.7416 2.00000 83 -6.6944 2.00000 84 -6.5257 2.00000 85 -6.1327 2.00000 86 -6.0875 2.00000 87 -5.9093 2.00000 88 -5.8326 2.00001 89 -5.5759 2.00586 90 -5.3334 2.06153 91 -5.2948 2.01317 92 -5.2599 1.91943 93 -0.8435 -0.00000 94 -0.7458 -0.00000 95 -0.4139 -0.00000 96 -0.2895 -0.00000 97 -0.1926 -0.00000 98 -0.1174 -0.00000 99 -0.0326 -0.00000 100 0.0025 -0.00000 101 0.1660 -0.00000 102 0.2365 0.00000 103 0.2870 0.00000 104 0.3629 0.00000 105 0.3902 0.00000 106 0.4053 0.00000 107 0.5094 0.00000 108 0.5317 0.00000 109 0.5731 0.00000 110 0.6372 0.00000 111 0.6508 0.00000 112 0.6698 0.00000 113 0.6855 0.00000 114 0.7157 0.00000 115 0.7626 0.00000 116 0.7855 0.00000 117 0.8131 0.00000 118 0.8261 0.00000 119 0.8394 0.00000 120 0.8699 0.00000 121 0.9095 0.00000 122 0.9200 0.00000 123 0.9482 0.00000 124 1.0602 0.00000 125 1.0770 0.00000 126 1.0828 0.00000 127 1.1002 0.00000 128 1.1210 0.00000 129 1.1695 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 -0.005 -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 -0.005 8.444 -0.003 0.005 -18.657 0.005 -0.009 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635 total augmentation occupancy for first ion, spin component: 1 7.246 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006 -3.069 1.328 -0.075 -0.159 0.036 -0.008 -0.017 0.004 0.100 -0.075 1.591 -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 1.600 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 4960.41326 4142.48671 5524.37164 664.70911 -459.41645 1330.31935 Hartree 6932.91120 6277.54366 7774.39892 565.47733 -386.63777 1278.57826 E(xc) -723.95168 -724.29291 -724.09576 0.26714 -0.29884 -0.04499 Local -13884.22414-12409.71628-15266.42083 -1222.47087 824.27555 -2610.89413 n-local -65.35509 -62.74916 -64.22111 -0.15452 -0.27543 -1.43838 augment 10.93097 10.20153 10.04626 -0.35819 1.46563 -0.02474 Kinetic 2746.96571 2743.16991 2722.63951 -6.79983 21.09263 4.64585 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5470275 -10.5937948 -10.5186313 0.6701651 0.2053205 1.1412247 in kB -1.6995590 -1.8859042 -1.8725236 0.1193026 0.0365511 0.2031605 external PRESSURE = -1.8193289 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 -.311E+02 -.107E+03 -.982E+02 0.298E+02 0.103E+03 -.117E+01 0.136E+01 0.329E+01 -.459E-04 -.103E-04 -.325E-04 0.584E+02 0.183E+03 0.279E+02 -.580E+02 -.180E+03 -.277E+02 -.324E+00 -.305E+01 -.269E+00 -.618E-05 0.213E-06 -.379E-04 0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.251E+00 -.813E-07 0.378E-04 0.164E-04 -.133E+03 -.313E+02 -.105E+03 0.130E+03 0.315E+02 0.102E+03 0.270E+01 -.245E+00 0.256E+01 -.630E-04 -.275E-04 -.520E-04 0.658E+02 -.649E+02 -.100E+03 -.629E+02 0.644E+02 0.991E+02 -.289E+01 0.465E+00 0.117E+01 -.258E-04 -.251E-04 -.981E-04 0.520E+02 -.152E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.220E+01 0.165E+01 0.123E+01 0.189E-04 -.129E-03 0.199E-04 0.851E+02 0.548E+02 -.123E+01 -.873E+02 -.566E+02 -.363E+00 0.218E+01 0.180E+01 0.160E+01 -.483E-04 -.215E-04 -.786E-04 0.117E+03 0.232E+02 -.215E+02 -.118E+03 -.261E+02 0.232E+02 0.158E+00 0.287E+01 -.166E+01 -.257E-04 0.361E-05 0.287E-04 -.205E+02 -.160E+03 0.264E+02 0.222E+02 0.162E+03 -.276E+02 -.158E+01 -.241E+01 0.125E+01 0.162E-03 0.216E-03 -.159E-03 -.431E+02 0.987E+02 0.770E+02 0.447E+02 -.993E+02 -.780E+02 -.165E+01 0.689E+00 0.888E+00 0.426E-03 0.391E-03 -.535E-04 0.193E+02 0.164E+03 -.777E+02 -.195E+02 -.166E+03 0.790E+02 0.197E+00 0.211E+01 -.125E+01 0.264E-03 -.260E-03 -.300E-03 -.414E+02 -.514E+02 -.460E+02 0.396E+02 0.543E+02 0.469E+02 0.177E+01 -.290E+01 -.734E+00 -.706E-04 0.194E-04 -.182E-04 -.430E+02 -.905E+02 -.559E+02 0.410E+02 0.901E+02 0.586E+02 0.204E+01 0.451E+00 -.262E+01 0.106E-04 -.929E-04 -.215E-04 -.212E+03 0.103E+03 0.503E+02 0.214E+03 -.105E+03 -.518E+02 -.202E+01 0.222E+01 0.145E+01 0.385E-04 -.246E-04 -.173E-04 0.508E+02 0.104E+03 0.898E+02 -.526E+02 -.104E+03 -.914E+02 0.180E+01 0.223E+00 0.151E+01 0.420E-04 0.277E-06 -.125E-05 0.718E+02 0.113E+03 -.101E+03 -.734E+02 -.113E+03 0.103E+03 0.132E+01 0.158E+00 -.227E+01 0.346E-04 0.122E-04 -.254E-04 -.839E+02 -.646E+02 0.262E+03 0.120E+03 0.618E+02 -.272E+03 -.360E+02 0.282E+01 0.104E+02 0.292E-04 -.114E-04 -.167E-04 0.788E+02 -.559E+02 -.103E+03 -.857E+02 0.530E+02 0.121E+03 0.685E+01 0.289E+01 -.177E+02 -.271E-04 0.721E-04 -.227E-03 0.658E+02 -.111E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.866E+01 -.170E+01 0.507E-05 -.825E-04 0.194E-04 0.235E+03 -.228E+03 -.520E+02 -.219E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.856E+01 0.214E-05 -.691E-04 0.875E-04 -.365E+02 0.194E+02 0.295E+03 0.207E+02 -.480E+02 -.313E+03 0.158E+02 0.286E+02 0.184E+02 -.222E-04 -.590E-05 -.343E-04 -.212E+03 0.468E+02 -.833E+02 0.217E+03 -.452E+02 0.979E+02 -.502E+01 -.158E+01 -.146E+02 -.491E-04 -.426E-04 -.593E-04 -.871E+02 -.121E+03 0.251E+03 0.763E+02 0.878E+02 -.257E+03 0.108E+02 0.327E+02 0.558E+01 -.163E-04 -.174E-03 -.670E-04 -.311E+03 -.173E+03 -.276E+02 0.337E+03 0.159E+03 0.430E+01 -.264E+02 0.139E+02 0.233E+02 -.603E-04 -.174E-03 -.336E-04 -.119E+01 0.508E+02 -.773E+01 0.104E+01 -.523E+02 0.832E+01 0.199E+00 0.145E+01 -.624E+00 0.387E-03 0.146E-03 -.328E-03 0.994E+02 0.415E+02 -.204E+03 -.983E+02 -.567E+02 0.207E+03 -.111E+01 0.152E+02 -.316E+01 0.636E-04 0.222E-03 -.441E-04 0.228E+02 -.123E+03 0.761E+02 -.376E+02 0.124E+03 -.819E+02 0.148E+02 -.903E+00 0.569E+01 -.901E-04 0.199E-03 -.163E-03 -.438E+02 0.131E+03 -.478E+00 0.427E+02 -.132E+03 0.911E+00 0.110E+01 0.818E+00 -.117E+00 0.467E-04 0.290E-04 0.558E-05 -.709E+02 0.800E+02 -.213E+03 0.581E+02 -.852E+02 0.218E+03 0.132E+02 0.524E+01 -.530E+01 0.730E-04 0.603E-05 -.647E-04 -.741E+02 0.184E+03 0.101E+03 0.601E+02 -.186E+03 -.107E+03 0.139E+02 0.136E+01 0.609E+01 0.275E-05 0.132E-03 0.744E-04 0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.196E-04 0.358E-05 -.180E-06 0.939E+01 -.738E+02 -.427E+02 -.826E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.115E-04 0.525E-06 0.294E-06 0.456E+02 -.466E+02 0.775E+02 -.517E+02 0.499E+02 -.815E+02 0.613E+01 -.337E+01 0.395E+01 0.595E-05 -.713E-05 0.269E-05 0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 -.101E-05 -.556E-05 -.218E-04 -.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.466E+01 0.190E+01 0.196E+01 -.193E-05 -.758E-05 -.418E-05 0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.748E-05 -.135E-05 0.229E-06 0.720E+02 0.143E+02 0.469E+02 -.758E+02 -.137E+02 -.505E+02 0.388E+01 -.557E+00 0.367E+01 -.903E-05 0.579E-05 -.646E-05 0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.864E-05 0.591E-05 0.187E-04 0.314E+01 0.677E+02 0.277E+02 0.114E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.554E-05 -.209E-06 -.261E-05 0.645E+02 -.601E+02 0.933E+02 -.691E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.566E+01 -.908E-06 -.112E-04 -.139E-05 0.113E+03 0.234E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.162E-04 -.455E-05 0.980E-05 -.113E+02 -.345E+02 0.490E+02 0.123E+02 0.354E+02 -.519E+02 -.103E+01 -.869E+00 0.286E+01 0.526E-04 0.232E-04 0.174E-06 0.900E+01 -.629E+02 -.273E+02 -.906E+01 0.653E+02 0.292E+02 0.552E-01 -.245E+01 -.190E+01 0.400E-04 0.362E-04 -.250E-04 -.110E+02 0.409E+02 -.881E+01 0.125E+02 -.431E+02 0.104E+02 -.150E+01 0.210E+01 -.162E+01 0.375E-04 0.385E-04 -.262E-04 -.553E+01 0.232E+02 0.574E+02 0.565E+01 -.240E+02 -.605E+02 -.155E+00 0.715E+00 0.300E+01 0.457E-04 0.453E-04 0.205E-04 0.268E+02 0.601E+02 -.172E+01 -.287E+02 -.622E+02 0.460E+00 0.195E+01 0.205E+01 0.126E+01 0.629E-05 -.585E-04 -.588E-04 -.157E+02 0.442E+02 -.322E+02 0.182E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 0.792E-04 -.360E-04 -.291E-04 0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.252E+02 0.673E+01 -.224E+01 0.113E+01 -.236E-03 0.102E-03 -.398E-04 -.181E+02 -.433E+02 -.790E+02 0.214E+02 0.475E+02 0.837E+02 -.338E+01 -.421E+01 -.472E+01 0.134E-03 0.176E-03 0.164E-03 -.404E+02 -.375E+02 0.688E+02 0.454E+02 0.394E+02 -.734E+02 -.504E+01 -.206E+01 0.461E+01 -.170E-03 -.538E-04 0.144E-03 0.404E+01 -.546E+02 -.593E+02 -.303E+01 0.578E+02 0.657E+02 -.115E+01 -.318E+01 -.636E+01 -.231E-04 -.906E-04 -.235E-03 -.212E+02 -.107E+02 -.861E+02 0.207E+02 0.108E+02 0.913E+02 0.583E+00 -.865E-01 -.523E+01 -.129E-04 -.388E-05 -.396E-05 -.947E+02 0.160E+02 -.775E+01 0.997E+02 -.178E+02 0.690E+01 -.491E+01 0.184E+01 0.849E+00 -.195E-04 -.590E-05 -.114E-04 -.377E+02 -.628E+02 0.755E+02 0.408E+02 0.696E+02 -.784E+02 -.304E+01 -.684E+01 0.293E+01 -.819E-06 -.145E-05 -.105E-04 0.131E+02 -.498E+01 -.829E+02 -.131E+02 0.403E+01 0.882E+02 0.125E+00 0.102E+01 -.528E+01 0.194E-05 0.589E-05 -.381E-04 0.358E+02 0.254E+02 0.253E+01 -.390E+02 -.292E+02 -.487E+01 0.311E+01 0.382E+01 0.238E+01 -.114E-04 0.249E-04 -.310E-04 0.391E+02 -.673E+02 -.107E+02 -.413E+02 0.720E+02 0.981E+01 0.221E+01 -.476E+01 0.881E+00 0.463E-05 -.460E-04 -.141E-04 0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 0.116E-05 -.242E-04 0.376E-05 0.377E+01 -.359E+02 -.736E+02 -.354E+01 0.364E+02 0.789E+02 -.226E+00 -.558E+00 -.532E+01 0.177E-05 -.219E-04 0.296E-04 0.616E+02 -.156E+02 -.385E+00 -.663E+02 0.133E+02 -.721E+00 0.475E+01 0.232E+01 0.111E+01 -.698E-05 -.352E-04 -.793E-06 -.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.424E-05 -.383E-04 -.111E-04 -.376E+02 -.904E+02 -.711E+02 0.380E+02 0.964E+02 0.767E+02 -.333E+00 -.603E+01 -.568E+01 -.108E-04 -.502E-04 -.129E-04 -.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.715E+00 0.160E+00 0.298E+01 0.833E-06 0.288E-05 0.593E-05 -.722E+02 0.258E+02 -.192E+02 0.747E+02 -.266E+02 0.210E+02 -.245E+01 0.846E+00 -.171E+01 -.556E-05 -.559E-05 -.317E-05 0.365E+02 0.452E+02 0.288E+00 -.392E+02 -.465E+02 0.700E+00 0.263E+01 0.134E+01 -.975E+00 0.115E-04 0.123E-04 0.407E-05 0.601E+01 0.216E+01 0.532E+02 -.656E+01 -.353E+00 -.558E+02 0.543E+00 -.178E+01 0.250E+01 0.765E-05 0.100E-04 0.119E-04 0.351E+02 -.177E+01 -.292E+02 -.374E+02 0.374E+01 0.294E+02 0.232E+01 -.200E+01 -.183E+00 0.233E-04 0.366E-05 -.171E-04 0.176E+02 0.580E+02 -.253E+02 -.187E+02 -.608E+02 0.257E+02 0.110E+01 0.286E+01 -.373E+00 0.193E-04 0.904E-05 -.164E-04 -.293E+02 -.575E+02 -.560E+02 0.306E+02 0.644E+02 0.577E+02 -.134E+01 -.686E+01 -.171E+01 0.923E-05 0.144E-04 -.581E-05 -.764E+02 0.573E+02 -.455E+02 0.820E+02 -.614E+02 0.470E+02 -.566E+01 0.411E+01 -.152E+01 0.188E-04 -.489E-05 -.133E-04 -.708E+02 0.118E+02 0.649E+02 0.760E+02 -.102E+02 -.697E+02 -.515E+01 -.156E+01 0.477E+01 -.240E-04 0.218E-04 0.392E-04 -.356E+02 0.835E+02 -.330E+02 0.375E+02 -.890E+02 0.374E+02 -.195E+01 0.539E+01 -.433E+01 -.111E-04 0.598E-04 -.533E-05 ----------------------------------------------------------------------------------------------- 0.378E+02 -.576E+02 -.327E+02 0.817E-12 -.227E-12 0.334E-12 -.378E+02 0.576E+02 0.327E+02 0.997E-03 0.425E-03 -.187E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38875 10.54578 4.83778 -0.004331 -0.000291 0.001502 7.94712 7.94208 4.10591 -0.006694 -0.009163 0.002561 4.04145 9.12027 3.35736 -0.001621 -0.001911 -0.004086 19.42466 12.77456 7.35080 0.059181 -0.002077 -0.007032 16.55253 11.62702 7.39957 0.008197 -0.079154 0.053392 17.91993 15.51360 7.35002 0.003911 0.000537 -0.002893 8.00593 9.80569 4.21161 0.028812 -0.005976 0.009083 4.98794 10.71388 3.62315 0.009179 0.016447 -0.004008 10.74863 10.79012 5.35223 0.036160 0.001080 0.005232 13.41088 9.49167 5.35132 -0.054603 0.078021 -0.067529 11.17970 8.44637 7.22036 -0.026967 0.028710 0.011648 18.24765 11.49859 6.63908 -0.021724 0.056653 0.079170 19.34724 14.50492 6.67784 0.024049 0.045694 0.013154 19.14384 8.44250 6.58040 -0.070412 -0.035704 -0.103061 17.19677 6.41515 5.52477 0.039142 -0.195243 -0.113749 17.04228 7.33230 8.45066 -0.260111 -0.085311 -0.440525 8.38363 10.46477 2.74362 -0.003735 -0.000171 -0.022043 9.20534 10.21221 5.27538 -0.071533 -0.008869 -0.012090 5.72160 11.23311 2.20894 -0.003290 -0.006920 0.010064 3.92730 11.93547 4.02860 0.002405 0.001302 0.002706 18.15456 11.66304 4.99518 -0.021325 -0.008483 0.011270 18.82561 9.99998 6.99711 0.049624 -0.032646 0.023856 19.21700 14.28878 5.02156 -0.000223 -0.004904 -0.013786 20.77627 15.33194 6.91286 -0.000369 0.025115 0.009294 11.78547 9.52964 5.97882 0.049588 -0.022199 -0.038937 10.30624 9.20332 8.50085 -0.016572 -0.011553 -0.000534 14.03288 11.10190 5.41547 0.034002 0.084065 -0.070252 17.78290 7.39638 6.84717 0.051596 0.138057 0.316025 18.09713 7.70658 9.74556 0.312498 0.075214 0.228975 18.24491 5.15727 4.96093 -0.092461 0.101088 0.001653 6.04024 9.97310 5.71469 0.001472 0.005354 -0.000893 6.62458 11.56255 5.20005 -0.002341 -0.004345 -0.004687 7.61938 10.86986 2.28202 0.006834 -0.005781 0.003139 7.79251 7.48136 5.09285 -0.005312 -0.004715 0.010022 8.89851 7.56058 3.70505 0.001324 0.000992 -0.002885 7.14372 7.60023 3.43551 -0.000089 0.002344 -0.000918 3.24613 9.24538 2.60651 0.000596 -0.000776 0.000361 3.57513 8.76626 4.29032 -0.000481 0.000526 -0.000894 4.71330 8.32416 3.00301 -0.002019 -0.008945 -0.001301 5.16631 11.69437 1.56098 -0.010119 0.005918 -0.004420 3.07567 11.68922 4.41936 -0.006379 -0.011432 0.006667 11.24112 11.18933 4.00542 -0.007303 0.001016 -0.011798 10.71628 11.96626 6.26794 -0.004156 0.012383 0.011919 14.14568 8.46066 6.14822 0.016907 -0.012870 0.005723 13.48770 9.14407 3.90295 -0.033767 -0.078989 -0.031344 10.23745 7.46481 6.61435 -0.020825 -0.030406 0.002408 12.36538 7.76255 7.80644 0.010897 -0.009294 0.006772 9.35787 9.53356 8.33494 0.014524 -0.005813 0.001592 10.78658 9.81223 9.15947 -0.002967 0.005782 0.002169 14.76410 11.38714 4.76286 -0.079161 -0.074264 -0.029375 14.20451 11.54093 6.31725 -0.134097 0.014610 -0.014812 19.29464 12.80143 8.44607 0.015476 0.005521 0.005704 20.44466 12.39852 7.16452 0.076721 0.027052 0.005252 18.53161 12.50467 4.66229 -0.009071 0.012302 -0.004094 16.53972 11.42608 8.48084 0.086813 0.069505 0.016018 15.92358 10.86455 6.92096 -0.000760 -0.027077 0.043566 16.09854 12.61285 7.21448 0.008642 -0.000252 0.036441 17.89664 16.52195 6.90842 0.004048 -0.001038 0.002672 17.98104 15.62408 8.44423 0.004203 0.002882 -0.003545 16.95781 15.03102 7.12212 -0.005839 -0.002700 -0.000241 19.45874 15.03605 4.45190 0.001024 0.001028 -0.005469 20.78619 16.03262 7.58305 0.000959 -0.013007 -0.018120 19.48812 8.34171 5.12759 0.009214 0.006919 0.025083 20.31767 8.03631 7.40107 0.032923 -0.008671 0.036127 15.94344 5.77515 6.01647 -0.007090 0.006369 0.012971 16.95097 7.27035 4.33192 -0.005081 0.026686 -0.023773 15.92400 8.32073 8.54555 0.049194 -0.033624 0.021027 16.52643 5.94170 8.62453 0.021892 0.026786 0.021457 18.29489 8.67767 9.97677 -0.034836 -0.013527 0.003398 18.90890 7.12585 9.95004 -0.059651 0.010283 -0.008435 18.98369 5.38180 4.29873 0.003966 -0.008298 0.001035 18.53079 4.40346 5.58048 0.011342 -0.029837 0.006422 ----------------------------------------------------------------------------------- total drift: -0.019567 -0.005029 0.006435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4212338492 eV energy without entropy= -383.4603749811 energy(sigma->0) = -383.43428089 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.497 0.013 2.182 5 0.673 1.510 0.017 2.201 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.907 10 0.679 0.986 0.239 1.904 11 0.679 0.983 0.236 1.898 12 0.666 0.965 0.339 1.971 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.237 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 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.235 0.014 3.212 27 0.967 2.232 0.014 3.213 28 0.974 2.195 0.006 3.175 29 0.963 2.240 0.014 3.217 30 0.964 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 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 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 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 0.166 -------------------------------------------------- tot 33.11 55.80 3.04 91.94 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 701.491 User time (sec): 631.810 System time (sec): 69.680 Elapsed time (sec): 703.551 Maximum memory used (kb): 1305120. Average memory used (kb): N/A Minor page faults: 398453 Major page faults: 0 Voluntary context switches: 13009