vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:17:49 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 36 1.10 34 1.10 35 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 0.551 0.581 0.492- 55 1.09 56 1.10 57 1.11 12 1.86 6 0.597 0.776 0.490- 58 1.10 60 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 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 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 1.72 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 1.66 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 1.65 28 1.73 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76 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 0.268- 41 0.97 8 1.67 21 0.606 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 12 1.65 14 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 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.566- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 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 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 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 0.359 0.491 0.610- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.423- 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 0.564- 5 1.09 56 0.529 0.544 0.460- 5 1.10 57 0.536 0.631 0.481- 5 1.11 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.751 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 0.494- 14 1.49 65 0.532 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 1.49 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) 0.212845490 0.527283660 0.322420260 0.264808890 0.397123450 0.273545110 0.134616340 0.456063980 0.223669940 0.647354680 0.638516570 0.490228160 0.551018160 0.580800140 0.491957140 0.597414140 0.775641610 0.490135920 0.266774760 0.490305850 0.280578190 0.166153300 0.535787240 0.241415530 0.358230710 0.539494800 0.356650960 0.447259700 0.475040870 0.357194580 0.372573990 0.422413440 0.481142320 0.607916830 0.574702120 0.442561190 0.645003100 0.725202810 0.445460320 0.638136290 0.422033200 0.438723580 0.573295140 0.320610850 0.368375940 0.568118500 0.366587680 0.563187160 0.279400200 0.523466350 0.182823500 0.306759980 0.510588530 0.351574990 0.190634410 0.561608590 0.147136330 0.130801920 0.596911800 0.268302880 0.605516010 0.582961060 0.332692520 0.627528930 0.500012660 0.466625240 0.640650830 0.714416020 0.334939080 0.692607620 0.766524280 0.461083570 0.393011570 0.476588830 0.398253330 0.343489430 0.460210900 0.566471540 0.468967500 0.554629140 0.363077270 0.592854350 0.369924990 0.456947310 0.603397600 0.385353270 0.650333530 0.608293600 0.257984780 0.331069860 0.201239970 0.498676900 0.380889550 0.220678730 0.578107890 0.346594240 0.253846940 0.543504910 0.152065390 0.259663850 0.374157330 0.339414850 0.296542480 0.378109180 0.246777580 0.238044920 0.380013840 0.228861810 0.108098590 0.462240630 0.173612830 0.119083290 0.438304940 0.285846540 0.157027900 0.416262250 0.200038780 0.172169270 0.584696830 0.103917820 0.102432200 0.584573810 0.294389470 0.374628550 0.559469700 0.266753040 0.357107500 0.598339630 0.417690280 0.471454820 0.422674590 0.410030310 0.449542990 0.457697380 0.260650620 0.341119990 0.373225170 0.440798740 0.412072210 0.388145710 0.520361730 0.311865170 0.476683130 0.555538730 0.359488970 0.490578390 0.610472030 0.492255610 0.569712980 0.317614320 0.474928830 0.576957220 0.423020300 0.643210330 0.640070780 0.563356160 0.681407660 0.619743210 0.477826670 0.617893810 0.625363140 0.310885010 0.550989490 0.570932970 0.563677940 0.529170080 0.543857980 0.460043890 0.536376000 0.630842340 0.480619410 0.596652800 0.826057990 0.460755010 0.599465200 0.781150360 0.563083150 0.565335750 0.751467510 0.474939960 0.648713270 0.751820400 0.296996710 0.692954090 0.801577150 0.505705390 0.649713770 0.417024660 0.341996670 0.677353810 0.401704440 0.493544410 0.531511890 0.288669960 0.401217580 0.565111620 0.363543250 0.288757520 0.530988050 0.415970130 0.569594420 0.550961210 0.297160050 0.575079920 0.609951870 0.433932380 0.665268120 0.630396960 0.356227240 0.663426540 0.632933950 0.269043870 0.286817950 0.617859500 0.220221240 0.372299510 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) 0.21284549 0.52728366 0.32242026 0.26480889 0.39712345 0.27354511 0.13461634 0.45606398 0.22366994 0.64735468 0.63851657 0.49022816 0.55101816 0.58080014 0.49195714 0.59741414 0.77564161 0.49013592 0.26677476 0.49030585 0.28057819 0.16615330 0.53578724 0.24141553 0.35823071 0.53949480 0.35665096 0.44725970 0.47504087 0.35719458 0.37257399 0.42241344 0.48114232 0.60791683 0.57470212 0.44256119 0.64500310 0.72520281 0.44546032 0.63813629 0.42203320 0.43872358 0.57329514 0.32061085 0.36837594 0.56811850 0.36658768 0.56318716 0.27940020 0.52346635 0.18282350 0.30675998 0.51058853 0.35157499 0.19063441 0.56160859 0.14713633 0.13080192 0.59691180 0.26830288 0.60551601 0.58296106 0.33269252 0.62752893 0.50001266 0.46662524 0.64065083 0.71441602 0.33493908 0.69260762 0.76652428 0.46108357 0.39301157 0.47658883 0.39825333 0.34348943 0.46021090 0.56647154 0.46896750 0.55462914 0.36307727 0.59285435 0.36992499 0.45694731 0.60339760 0.38535327 0.65033353 0.60829360 0.25798478 0.33106986 0.20123997 0.49867690 0.38088955 0.22067873 0.57810789 0.34659424 0.25384694 0.54350491 0.15206539 0.25966385 0.37415733 0.33941485 0.29654248 0.37810918 0.24677758 0.23804492 0.38001384 0.22886181 0.10809859 0.46224063 0.17361283 0.11908329 0.43830494 0.28584654 0.15702790 0.41626225 0.20003878 0.17216927 0.58469683 0.10391782 0.10243220 0.58457381 0.29438947 0.37462855 0.55946970 0.26675304 0.35710750 0.59833963 0.41769028 0.47145482 0.42267459 0.41003031 0.44954299 0.45769738 0.26065062 0.34111999 0.37322517 0.44079874 0.41207221 0.38814571 0.52036173 0.31186517 0.47668313 0.55553873 0.35948897 0.49057839 0.61047203 0.49225561 0.56971298 0.31761432 0.47492883 0.57695722 0.42302030 0.64321033 0.64007078 0.56335616 0.68140766 0.61974321 0.47782667 0.61789381 0.62536314 0.31088501 0.55098949 0.57093297 0.56367794 0.52917008 0.54385798 0.46004389 0.53637600 0.63084234 0.48061941 0.59665280 0.82605799 0.46075501 0.59946520 0.78115036 0.56308315 0.56533575 0.75146751 0.47493996 0.64871327 0.75182040 0.29699671 0.69295409 0.80157715 0.50570539 0.64971377 0.41702466 0.34199667 0.67735381 0.40170444 0.49354441 0.53151189 0.28866996 0.40121758 0.56511162 0.36354325 0.28875752 0.53098805 0.41597013 0.56959442 0.55096121 0.29716005 0.57507992 0.60995187 0.43393238 0.66526812 0.63039696 0.35622724 0.66342654 0.63293395 0.26904387 0.28681795 0.61785950 0.22022124 0.37229951 position of ions in cartesian coordinates (Angst): 6.38536470 10.54567320 4.83630390 7.94426670 7.94246900 4.10317665 4.03849020 9.12127960 3.35504910 19.42064040 12.77033140 7.35342240 16.53054480 11.61600280 7.37935710 17.92242420 15.51283220 7.35203880 8.00324280 9.80611700 4.20867285 4.98459900 10.71574480 3.62123295 10.74692130 10.78989600 5.34976440 13.41779100 9.50081740 5.35791870 11.17721970 8.44826880 7.21713480 18.23750490 11.49404240 6.63841785 19.35009300 14.50405620 6.68190480 19.14408870 8.44066400 6.58085370 17.19885420 6.41221700 5.52563910 17.04355500 7.33175360 8.44780740 8.38200600 10.46932700 2.74235250 9.20279940 10.21177060 5.27362485 5.71903230 11.23217180 2.20704495 3.92405760 11.93823600 4.02454320 18.16548030 11.65922120 4.99038780 18.82586790 10.00025320 6.99937860 19.21952490 14.28832040 5.02408620 20.77822860 15.33048560 6.91625355 11.79034710 9.53177660 5.97379995 10.30468290 9.20421800 8.49707310 14.06902500 11.09258280 5.44615905 17.78563050 7.39849980 6.85420965 18.10192800 7.70706540 9.75500295 18.24880800 5.15969560 4.96604790 6.03719910 9.97353800 5.71334325 6.62036190 11.56215780 5.19891360 7.61540820 10.87009820 2.28098085 7.78991550 7.48314660 5.09122275 8.89627440 7.56218360 3.70166370 7.14134760 7.60027680 3.43292715 3.24295770 9.24481260 2.60419245 3.57249870 8.76609880 4.28769810 4.71083700 8.32524500 3.00058170 5.16507810 11.69393660 1.55876730 3.07296600 11.69147620 4.41584205 11.23885650 11.18939400 4.00129560 10.71322500 11.96679260 6.26535420 14.14364460 8.45349180 6.15045465 13.48628970 9.15394760 3.90975930 10.23359970 7.46450340 6.61198110 12.36216630 7.76291420 7.80542595 9.35595510 9.53366260 8.33308095 10.78466910 9.81156780 9.15708045 14.76766830 11.39425960 4.76421480 14.24786490 11.53914440 6.34530450 19.29630990 12.80141560 8.45034240 20.44222980 12.39486420 7.16740005 18.53681430 12.50726280 4.66327515 16.52968470 11.41865940 8.45516910 15.87510240 10.87715960 6.90065835 16.09128000 12.61684680 7.20929115 17.89958400 16.52115980 6.91132515 17.98395600 15.62300720 8.44624725 16.96007250 15.02935020 7.12409940 19.46139810 15.03640800 4.45495065 20.78862270 16.03154300 7.58558085 19.49141310 8.34049320 5.12995005 20.32061430 8.03408880 7.40316615 15.94535670 5.77339920 6.01826370 16.95334860 7.27086500 4.33136280 15.92964150 8.31940260 8.54391630 16.52883630 5.94320100 8.62619880 18.29855610 8.67864760 9.97902180 18.91190880 7.12454480 9.95139810 18.98801850 5.38087740 4.30226925 18.53578500 4.40442480 5.58449265 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2392 Maximum index for augmentation-charges 1418 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450323E+04 (-0.4420916E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20143.13944902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08337527 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01090756 eigenvalues EBANDS = -1102.29713634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.32333433 eV energy without entropy = 1450.31242677 energy(sigma->0) = 1450.31969848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217602E+04 (-0.1142849E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20143.13944902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08337527 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06057353 eigenvalues EBANDS = -2319.94872832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.72140832 eV energy without entropy = 232.66083479 energy(sigma->0) = 232.70121715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5974638E+03 (-0.5941752E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20143.13944902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08337527 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02196991 eigenvalues EBANDS = -2917.37395913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.74242611 eV energy without entropy = -364.76439602 energy(sigma->0) = -364.74974941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6849335E+02 (-0.6825813E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20143.13944902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08337527 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948262 eigenvalues EBANDS = -2985.88482010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.23577437 eV energy without entropy = -433.27525698 energy(sigma->0) = -433.24893524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1506764E+01 (-0.1503988E+01) number of electron 184.0000118 magnetization augmentation part 8.2867300 magnetization Broyden mixing: rms(total) = 0.42623E+01 rms(broyden)= 0.42598E+01 rms(prec ) = 0.44221E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20143.13944902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08337527 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03975982 eigenvalues EBANDS = -2987.39186167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.74253874 eV energy without entropy = -434.78229856 energy(sigma->0) = -434.75579201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582145E+02 (-0.1479825E+02) number of electron 184.0000097 magnetization augmentation part 6.3905845 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20571.36155374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.34241937 PAW double counting = 10125.89851578 -9980.40747262 entropy T*S EENTRO = 0.05080314 eigenvalues EBANDS = -2533.50118775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92108554 eV energy without entropy = -388.97188869 energy(sigma->0) = -388.93801992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3428843E+01 (-0.1348976E+01) number of electron 184.0000096 magnetization augmentation part 6.1004470 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.2863 1.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20713.96278291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.50422826 PAW double counting = 15021.58165680 -14876.80868466 entropy T*S EENTRO = 0.03247576 eigenvalues EBANDS = -2394.89652577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49224225 eV energy without entropy = -385.52471801 energy(sigma->0) = -385.50306750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1453337E+01 (-0.2412211E+00) number of electron 184.0000099 magnetization augmentation part 6.1957294 magnetization Broyden mixing: rms(total) = 0.43686E+00 rms(broyden)= 0.43678E+00 rms(prec ) = 0.45613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 2.2594 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20787.74378728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.47957208 PAW double counting = 17245.24598362 -17100.68777836 entropy T*S EENTRO = 0.03608404 eigenvalues EBANDS = -2323.42637000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03890563 eV energy without entropy = -384.07498967 energy(sigma->0) = -384.05093364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5397112E+00 (-0.1623118E+00) number of electron 184.0000099 magnetization augmentation part 6.1686382 magnetization Broyden mixing: rms(total) = 0.12984E+00 rms(broyden)= 0.12970E+00 rms(prec ) = 0.14809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.2866 1.1150 0.9371 0.9371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20869.72384654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61084557 PAW double counting = 18926.16141631 -18781.90956949 entropy T*S EENTRO = 0.01611231 eigenvalues EBANDS = -2244.71154282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49919439 eV energy without entropy = -383.51530670 energy(sigma->0) = -383.50456516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8362418E-01 (-0.1617894E-01) number of electron 184.0000098 magnetization augmentation part 6.1593928 magnetization Broyden mixing: rms(total) = 0.10510E+00 rms(broyden)= 0.10505E+00 rms(prec ) = 0.12268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 2.2553 1.2138 0.9262 0.9996 0.9996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20887.80101135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09082979 PAW double counting = 19001.06233996 -18856.78273305 entropy T*S EENTRO = 0.04256273 eigenvalues EBANDS = -2227.08494857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41557021 eV energy without entropy = -383.45813294 energy(sigma->0) = -383.42975779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1821841E-01 (-0.4341346E-01) number of electron 184.0000098 magnetization augmentation part 6.1595484 magnetization Broyden mixing: rms(total) = 0.75753E-01 rms(broyden)= 0.75595E-01 rms(prec ) = 0.90341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 2.2707 1.3409 0.9449 0.9449 0.8107 0.8107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20901.26932675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30975165 PAW double counting = 18999.04497689 -18854.71544203 entropy T*S EENTRO = 0.03628089 eigenvalues EBANDS = -2213.86098272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39735180 eV energy without entropy = -383.43363269 energy(sigma->0) = -383.40944543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2573927E-01 (-0.4590074E-02) number of electron 184.0000098 magnetization augmentation part 6.1560244 magnetization Broyden mixing: rms(total) = 0.71078E-01 rms(broyden)= 0.71008E-01 rms(prec ) = 0.85366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 2.2683 1.3137 1.0210 1.0210 0.9096 0.6294 0.6294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20911.72346593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54103077 PAW double counting = 19019.44241886 -18875.09353613 entropy T*S EENTRO = 0.04734441 eigenvalues EBANDS = -2203.64279478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37161252 eV energy without entropy = -383.41895693 energy(sigma->0) = -383.38739399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1012156E-01 (-0.7194263E-02) number of electron 184.0000098 magnetization augmentation part 6.1544033 magnetization Broyden mixing: rms(total) = 0.62047E-01 rms(broyden)= 0.61906E-01 rms(prec ) = 0.74694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.0791 2.0791 1.0674 1.0674 0.8043 0.8043 0.5626 0.5626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20916.48324547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61669372 PAW double counting = 19014.39985044 -18870.03967727 entropy T*S EENTRO = 0.05071149 eigenvalues EBANDS = -2198.96321414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36149097 eV energy without entropy = -383.41220246 energy(sigma->0) = -383.37839480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1153523E-01 (-0.9236184E-02) number of electron 184.0000098 magnetization augmentation part 6.1517787 magnetization Broyden mixing: rms(total) = 0.59472E-01 rms(broyden)= 0.59245E-01 rms(prec ) = 0.70739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 2.3949 2.3949 1.1193 1.1193 0.8496 0.8496 0.6633 0.6633 0.4248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20930.66827660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82627098 PAW double counting = 18982.47666138 -18838.07439187 entropy T*S EENTRO = 0.05224618 eigenvalues EBANDS = -2185.01985608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34995574 eV energy without entropy = -383.40220192 energy(sigma->0) = -383.36737113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7912039E-02 (-0.6000961E-02) number of electron 184.0000098 magnetization augmentation part 6.1514679 magnetization Broyden mixing: rms(total) = 0.31768E-01 rms(broyden)= 0.31503E-01 rms(prec ) = 0.40790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 2.6808 2.6808 1.0954 1.0954 0.8869 0.7848 0.7848 0.6455 0.6455 0.4011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20944.90400773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05113314 PAW double counting = 18979.20695372 -18834.77755209 entropy T*S EENTRO = 0.05180225 eigenvalues EBANDS = -2171.02776326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34204370 eV energy without entropy = -383.39384595 energy(sigma->0) = -383.35931111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1458928E-02 (-0.9199382E-03) number of electron 184.0000098 magnetization augmentation part 6.1501058 magnetization Broyden mixing: rms(total) = 0.28492E-01 rms(broyden)= 0.28436E-01 rms(prec ) = 0.34260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 2.7247 2.7247 1.0933 1.0933 0.9280 0.8414 0.8414 0.6163 0.6163 0.3531 0.3531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20955.17651825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18628603 PAW double counting = 18965.86310751 -18821.41749922 entropy T*S EENTRO = 0.04899701 eigenvalues EBANDS = -2160.90526598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34350262 eV energy without entropy = -383.39249964 energy(sigma->0) = -383.35983496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1515868E-02 (-0.3578809E-03) number of electron 184.0000098 magnetization augmentation part 6.1501601 magnetization Broyden mixing: rms(total) = 0.19627E-01 rms(broyden)= 0.19556E-01 rms(prec ) = 0.25503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 3.4114 2.5018 1.1026 1.1026 1.1128 0.6503 0.6503 0.9215 0.7602 0.7602 0.4227 0.4227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20957.36134866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20181197 PAW double counting = 18958.46436381 -18814.01507528 entropy T*S EENTRO = 0.05054022 eigenvalues EBANDS = -2158.74270083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34501849 eV energy without entropy = -383.39555872 energy(sigma->0) = -383.36186523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9970407E-02 (-0.5002546E-03) number of electron 184.0000098 magnetization augmentation part 6.1481251 magnetization Broyden mixing: rms(total) = 0.21221E-01 rms(broyden)= 0.21199E-01 rms(prec ) = 0.24947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1844 3.7331 2.5073 1.4111 1.3135 1.0035 0.9256 0.9256 0.7684 0.7684 0.6128 0.6128 0.4075 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20967.70970579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30499657 PAW double counting = 18946.74390663 -18802.28836493 entropy T*S EENTRO = 0.05066515 eigenvalues EBANDS = -2148.51387680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35498890 eV energy without entropy = -383.40565405 energy(sigma->0) = -383.37187728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7872271E-02 (-0.4045413E-03) number of electron 184.0000098 magnetization augmentation part 6.1481143 magnetization Broyden mixing: rms(total) = 0.13215E-01 rms(broyden)= 0.13158E-01 rms(prec ) = 0.15771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 4.3346 2.4894 2.0165 1.3832 1.0423 1.0423 0.9883 0.8230 0.7883 0.7883 0.6128 0.6128 0.4023 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20972.86645433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33218455 PAW double counting = 18939.27716955 -18794.82014538 entropy T*S EENTRO = 0.05110422 eigenvalues EBANDS = -2143.39411005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36286117 eV energy without entropy = -383.41396539 energy(sigma->0) = -383.37989591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1118599E-01 (-0.3154808E-03) number of electron 184.0000098 magnetization augmentation part 6.1483214 magnetization Broyden mixing: rms(total) = 0.11211E-01 rms(broyden)= 0.11169E-01 rms(prec ) = 0.12850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 5.5747 2.7010 2.4942 1.1514 1.1514 1.1269 1.1269 1.0387 0.7508 0.7508 0.6138 0.6138 0.7044 0.4033 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20978.36418453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34492443 PAW double counting = 18933.63954945 -18789.18040778 entropy T*S EENTRO = 0.05014933 eigenvalues EBANDS = -2137.92146833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37404716 eV energy without entropy = -383.42419649 energy(sigma->0) = -383.39076360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6066901E-02 (-0.1495687E-03) number of electron 184.0000098 magnetization augmentation part 6.1484558 magnetization Broyden mixing: rms(total) = 0.65675E-02 rms(broyden)= 0.65343E-02 rms(prec ) = 0.73391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 5.8133 2.7490 2.4714 1.1716 1.1205 1.1205 1.0453 1.0453 0.7894 0.7894 0.6137 0.6137 0.6978 0.6978 0.4024 0.4024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20981.05187806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35308135 PAW double counting = 18934.66277177 -18790.20342868 entropy T*S EENTRO = 0.05019147 eigenvalues EBANDS = -2135.24824218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38011406 eV energy without entropy = -383.43030553 energy(sigma->0) = -383.39684455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2122260E-02 (-0.2030143E-04) number of electron 184.0000098 magnetization augmentation part 6.1484883 magnetization Broyden mixing: rms(total) = 0.61702E-02 rms(broyden)= 0.61652E-02 rms(prec ) = 0.69336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 5.9886 2.7138 2.4766 1.2340 1.2091 1.2091 0.9114 0.9114 0.9142 0.9142 0.6179 0.6179 0.7282 0.7282 0.7234 0.4030 0.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20981.53315619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35282672 PAW double counting = 18936.44698149 -18791.98716392 entropy T*S EENTRO = 0.05034904 eigenvalues EBANDS = -2134.76946372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38223632 eV energy without entropy = -383.43258536 energy(sigma->0) = -383.39901933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2524234E-02 (-0.8952386E-05) number of electron 184.0000098 magnetization augmentation part 6.1484937 magnetization Broyden mixing: rms(total) = 0.62012E-02 rms(broyden)= 0.62000E-02 rms(prec ) = 0.69415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 6.6270 2.9789 2.3719 1.6082 1.6082 1.1185 1.1185 1.1512 0.6146 0.6146 0.7921 0.7921 0.9668 0.7999 0.7999 0.7294 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20981.89911531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35029426 PAW double counting = 18939.06975733 -18794.60925051 entropy T*S EENTRO = 0.05029361 eigenvalues EBANDS = -2134.40413022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38476055 eV energy without entropy = -383.43505416 energy(sigma->0) = -383.40152509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5074249E-02 (-0.5951840E-04) number of electron 184.0000098 magnetization augmentation part 6.1479702 magnetization Broyden mixing: rms(total) = 0.41487E-02 rms(broyden)= 0.41138E-02 rms(prec ) = 0.47180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 7.1300 3.4460 2.2397 2.2397 1.3810 1.3810 1.0134 1.0134 0.9416 0.9416 0.6146 0.6146 0.7864 0.7864 0.8506 0.8506 0.6975 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20982.62951898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34509360 PAW double counting = 18944.17930995 -18799.71880321 entropy T*S EENTRO = 0.05020585 eigenvalues EBANDS = -2133.67351228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38983480 eV energy without entropy = -383.44004065 energy(sigma->0) = -383.40657008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1630394E-02 (-0.1305086E-04) number of electron 184.0000098 magnetization augmentation part 6.1479184 magnetization Broyden mixing: rms(total) = 0.32462E-02 rms(broyden)= 0.32439E-02 rms(prec ) = 0.36041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 7.4478 3.6784 2.3696 2.3696 1.4184 1.4184 1.0649 1.0649 0.6144 0.6144 0.9099 0.9099 0.7986 0.7986 0.9604 0.9604 0.7884 0.6766 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20982.81975462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34092636 PAW double counting = 18944.91418214 -18800.45359147 entropy T*S EENTRO = 0.05031301 eigenvalues EBANDS = -2133.48093089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39146519 eV energy without entropy = -383.44177820 energy(sigma->0) = -383.40823620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8619520E-03 (-0.9002249E-05) number of electron 184.0000098 magnetization augmentation part 6.1481889 magnetization Broyden mixing: rms(total) = 0.15280E-02 rms(broyden)= 0.15101E-02 rms(prec ) = 0.17015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 7.5434 3.8345 2.3616 2.3616 1.3534 1.3534 1.2462 0.9704 0.9704 0.9492 0.9492 0.8954 0.8954 0.8116 0.8116 0.6144 0.6144 0.7186 0.7186 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20982.90679685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33805723 PAW double counting = 18944.15500816 -18799.69413650 entropy T*S EENTRO = 0.05038239 eigenvalues EBANDS = -2133.39223186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39232715 eV energy without entropy = -383.44270954 energy(sigma->0) = -383.40912128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2848113E-03 (-0.1089120E-05) number of electron 184.0000098 magnetization augmentation part 6.1480792 magnetization Broyden mixing: rms(total) = 0.95054E-03 rms(broyden)= 0.95038E-03 rms(prec ) = 0.10940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 7.8556 4.0044 2.5607 2.5607 1.5530 1.5530 1.5184 1.3450 1.0095 1.0095 0.9156 0.9156 0.6144 0.6144 0.8043 0.8043 0.9204 0.7986 0.7986 0.7107 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20982.97279040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33897456 PAW double counting = 18944.19220708 -18799.73168393 entropy T*S EENTRO = 0.05036113 eigenvalues EBANDS = -2133.32707067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39261196 eV energy without entropy = -383.44297308 energy(sigma->0) = -383.40939900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7960656E-03 (-0.4241810E-05) number of electron 184.0000098 magnetization augmentation part 6.1479896 magnetization Broyden mixing: rms(total) = 0.84088E-03 rms(broyden)= 0.83864E-03 rms(prec ) = 0.95083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 8.1504 4.9140 2.6221 2.6221 1.5842 1.4472 1.4472 1.3178 1.0667 1.0017 1.0017 0.9396 0.9396 0.6144 0.6144 0.7994 0.7994 0.8372 0.8372 0.7288 0.7288 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.06063325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33857247 PAW double counting = 18942.83021372 -18798.36976236 entropy T*S EENTRO = 0.05035911 eigenvalues EBANDS = -2133.23954798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39340802 eV energy without entropy = -383.44376713 energy(sigma->0) = -383.41019439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1674001E-03 (-0.5774313E-06) number of electron 184.0000098 magnetization augmentation part 6.1479964 magnetization Broyden mixing: rms(total) = 0.38464E-03 rms(broyden)= 0.38383E-03 rms(prec ) = 0.44862E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 8.3644 5.0646 2.6867 2.6867 1.7646 1.3564 1.3564 1.2263 1.2263 1.0659 1.0659 0.9432 0.9432 0.6144 0.6144 0.7991 0.7991 0.8433 0.8433 0.8291 0.8291 0.7410 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.05677616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33759607 PAW double counting = 18943.06224790 -18798.60179787 entropy T*S EENTRO = 0.05035396 eigenvalues EBANDS = -2133.24258959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39357542 eV energy without entropy = -383.44392938 energy(sigma->0) = -383.41036008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9142481E-04 (-0.4192698E-06) number of electron 184.0000098 magnetization augmentation part 6.1480498 magnetization Broyden mixing: rms(total) = 0.28818E-03 rms(broyden)= 0.28759E-03 rms(prec ) = 0.33749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 8.4839 5.3862 2.8661 2.5859 1.5505 1.5505 1.6240 1.6240 0.9938 0.9938 0.6144 0.6144 0.7984 0.7984 0.9718 0.9718 0.9979 0.9979 1.0394 0.9436 0.7586 0.7586 0.7144 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.05862406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33708684 PAW double counting = 18942.81551831 -18798.35499217 entropy T*S EENTRO = 0.05034844 eigenvalues EBANDS = -2133.24039449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39366685 eV energy without entropy = -383.44401529 energy(sigma->0) = -383.41044966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8233465E-04 (-0.1898190E-06) number of electron 184.0000098 magnetization augmentation part 6.1480497 magnetization Broyden mixing: rms(total) = 0.22298E-03 rms(broyden)= 0.22283E-03 rms(prec ) = 0.25716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6077 8.5643 5.6937 2.8633 2.5334 2.1595 2.1595 1.3198 1.3198 1.2556 1.1165 1.1165 1.0672 1.0672 0.6144 0.6144 0.9325 0.9325 0.7999 0.7999 0.9583 0.7864 0.7864 0.7670 0.7670 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.06523151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33708692 PAW double counting = 18942.94983493 -18798.48930840 entropy T*S EENTRO = 0.05034161 eigenvalues EBANDS = -2133.23386301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39374918 eV energy without entropy = -383.44409079 energy(sigma->0) = -383.41052972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6582309E-04 (-0.3465134E-06) number of electron 184.0000098 magnetization augmentation part 6.1480267 magnetization Broyden mixing: rms(total) = 0.33065E-03 rms(broyden)= 0.32971E-03 rms(prec ) = 0.36432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6161 8.6338 5.9208 3.3283 2.4801 2.4801 1.6112 1.6112 1.3649 1.3649 1.1164 1.1164 1.0732 1.0732 0.6144 0.6144 0.9336 0.9336 0.7994 0.7994 0.9924 0.8468 0.8468 0.7739 0.7739 0.7266 0.4029 0.4029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.08206818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33741410 PAW double counting = 18943.06145652 -18798.60095948 entropy T*S EENTRO = 0.05032336 eigenvalues EBANDS = -2133.21737160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39381501 eV energy without entropy = -383.44413837 energy(sigma->0) = -383.41058946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1460278E-04 (-0.1358079E-06) number of electron 184.0000098 magnetization augmentation part 6.1480351 magnetization Broyden mixing: rms(total) = 0.15961E-03 rms(broyden)= 0.15829E-03 rms(prec ) = 0.17801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6304 8.6537 6.1964 3.7668 2.5077 2.4313 1.8473 1.8473 1.0955 1.0955 1.2803 1.2803 1.1480 1.1480 0.6144 0.6144 0.9181 0.9181 0.8005 0.8005 0.4029 0.4029 1.0317 0.8740 0.8740 0.7727 0.7727 0.8268 0.7307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.08807570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33746959 PAW double counting = 18942.84717343 -18798.38669057 entropy T*S EENTRO = 0.05034452 eigenvalues EBANDS = -2133.21144116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39382961 eV energy without entropy = -383.44417413 energy(sigma->0) = -383.41061112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1303390E-04 (-0.7929719E-07) number of electron 184.0000098 magnetization augmentation part 6.1480350 magnetization Broyden mixing: rms(total) = 0.22577E-03 rms(broyden)= 0.22557E-03 rms(prec ) = 0.25178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6265 8.6625 6.4582 3.8730 2.5969 2.4072 1.8232 1.5264 1.5264 1.1525 1.1525 1.3661 0.6144 0.6144 1.1232 1.0842 1.0842 0.9399 0.9399 0.7992 0.7992 0.9457 0.9457 0.4029 0.4029 0.8318 0.8318 0.7686 0.7686 0.7278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.09256167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33751858 PAW double counting = 18942.77668600 -18798.31620184 entropy T*S EENTRO = 0.05035174 eigenvalues EBANDS = -2133.20702572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39384264 eV energy without entropy = -383.44419438 energy(sigma->0) = -383.41062655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8209525E-05 (-0.4813867E-07) number of electron 184.0000098 magnetization augmentation part 6.1480350 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14625.81568468 -Hartree energ DENC = -20983.09246810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33745633 PAW double counting = 18942.93216857 -18798.47169085 entropy T*S EENTRO = 0.05033877 eigenvalues EBANDS = -2133.20704584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39385085 eV energy without entropy = -383.44418962 energy(sigma->0) = -383.41063044 -------------------------------------------------------------------------------------------------------- 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 -57.5841 2 -57.4230 3 -57.9643 4 -57.6547 5 -57.5571 6 -58.0304 7 -93.0681 8 -93.5207 9 -93.0467 10 -92.7754 11 -92.7601 12 -93.1859 13 -93.5844 14 -93.1311 15 -92.8117 16 -92.7757 17 -79.3692 18 -79.7096 19 -80.4314 20 -80.2443 21 -79.5229 22 -79.8133 23 -80.5039 24 -80.3083 25 -71.9681 26 -72.2014 27 -72.2597 28 -71.9251 29 -72.1381 30 -72.3088 31 -41.7008 32 -41.6071 33 -43.4121 34 -41.2178 35 -41.1727 36 -41.2808 37 -41.7605 38 -41.7966 39 -41.7307 40 -44.7598 41 -44.6918 42 -39.7470 43 -39.7283 44 -39.6937 45 -39.7630 46 -39.7097 47 -39.7827 48 -42.8997 49 -42.9232 50 -42.8884 51 -42.9860 52 -41.7694 53 -41.6884 54 -43.5382 55 -41.4533 56 -41.4006 57 -41.4934 58 -41.8276 59 -41.8538 60 -41.8008 61 -44.8217 62 -44.7467 63 -39.9149 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4976.10100 4133.14777 5516.55415 667.64194 -457.03063 1336.73471 Hartree 6942.86141 6270.00488 7770.23682 566.41520 -385.68437 1283.99850 E(xc) -723.88028 -724.23336 -724.00063 0.27432 -0.29936 -0.01746 Local -13910.12182-12392.36969-15254.52445 -1226.26457 820.99666 -2622.48993 n-local -65.14717 -62.83743 -64.76800 -0.06887 -0.25074 -1.54230 augment 10.93286 10.19221 10.08168 -0.35751 1.45751 -0.03950 Kinetic 2746.46401 2742.42967 2722.82053 -7.24190 20.90612 3.94701 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.0272430 -10.9031920 -10.8371570 0.3986027 0.0951868 0.5910411 in kB -1.7850468 -1.9409830 -1.9292275 0.0709591 0.0169451 0.1052170 external PRESSURE = -1.8850858 kB Pullay 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0.681E-04 -.436E-04 -.765E+02 0.576E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.415E+01 -.147E+01 0.831E-04 -.799E-04 -.836E-04 -.708E+02 0.120E+02 0.649E+02 0.759E+02 -.105E+02 -.697E+02 -.514E+01 -.153E+01 0.477E+01 -.176E-03 -.119E-04 0.219E-03 -.356E+02 0.836E+02 -.329E+02 0.376E+02 -.890E+02 0.372E+02 -.195E+01 0.539E+01 -.431E+01 -.668E-04 0.257E-03 -.117E-03 ----------------------------------------------------------------------------------------------- 0.392E+02 -.593E+02 -.315E+02 0.107E-12 -.199E-12 -.142E-13 -.393E+02 0.593E+02 0.315E+02 0.183E-02 -.665E-02 0.109E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38536 10.54567 4.83630 0.003659 0.001180 -0.011776 7.94427 7.94247 4.10318 0.011997 -0.002134 0.006162 4.03849 9.12128 3.35505 0.004000 -0.004012 -0.001771 19.42064 12.77033 7.35342 0.019394 0.032259 0.024217 16.53054 11.61600 7.37936 0.047615 0.201646 -0.049539 17.92242 15.51283 7.35204 -0.006281 -0.007701 0.007587 8.00324 9.80612 4.20867 0.005221 0.003082 0.008572 4.98460 10.71574 3.62123 -0.003951 -0.006305 0.002585 10.74692 10.78990 5.34976 0.009866 -0.004402 -0.000959 13.41779 9.50082 5.35792 -0.013683 -0.141444 -0.007619 11.17722 8.44827 7.21713 0.024272 -0.012168 -0.018776 18.23750 11.49404 6.63842 0.044746 0.039546 -0.057814 19.35009 14.50406 6.68190 -0.019765 -0.021577 -0.026948 19.14409 8.44066 6.58085 0.026793 0.053184 0.025940 17.19885 6.41222 5.52564 -0.008713 0.051229 0.005022 17.04355 7.33175 8.44781 0.054553 0.010765 0.098189 8.38201 10.46933 2.74235 -0.003569 -0.014755 -0.003073 9.20280 10.21177 5.27362 -0.019277 -0.005735 -0.009689 5.71903 11.23217 2.20704 0.012760 -0.005394 0.011927 3.92406 11.93824 4.02454 0.016604 -0.004289 -0.000847 18.16548 11.65922 4.99039 -0.017970 0.041694 0.054618 18.82587 10.00025 6.99938 0.030950 -0.079538 -0.002421 19.21952 14.28832 5.02409 0.006530 0.014221 0.006190 20.77823 15.33049 6.91625 0.019377 0.019266 0.006650 11.79035 9.53178 5.97380 -0.083996 -0.006569 0.030672 10.30468 9.20422 8.49707 -0.028685 0.004633 0.003755 14.06902 11.09258 5.44616 0.017394 0.212239 -0.117141 17.78563 7.39850 6.85421 -0.019780 -0.034435 -0.055971 18.10193 7.70707 9.75500 -0.065442 -0.032615 -0.061269 18.24881 5.15970 4.96605 0.023851 -0.013789 -0.026062 6.03720 9.97354 5.71334 -0.002288 -0.003377 0.001490 6.62036 11.56216 5.19891 0.005206 0.006703 -0.002357 7.61541 10.87010 2.28098 0.002501 0.001561 -0.005744 7.78992 7.48315 5.09122 -0.001631 -0.003812 -0.004463 8.89627 7.56218 3.70166 -0.008237 -0.001491 0.005458 7.14135 7.60028 3.43293 -0.007783 -0.001075 -0.003823 3.24296 9.24481 2.60419 0.000645 0.003329 -0.000020 3.57250 8.76610 4.28770 -0.001289 0.002050 0.001201 4.71084 8.32525 3.00058 -0.003657 -0.000503 0.001133 5.16508 11.69394 1.55877 -0.018251 0.013211 -0.015280 3.07297 11.69148 4.41584 -0.014916 -0.010642 0.010342 11.23886 11.18939 4.00130 -0.001890 0.001878 0.005960 10.71322 11.96679 6.26535 0.000955 0.002959 0.004227 14.14364 8.45349 6.15045 -0.016994 0.046170 -0.032377 13.48629 9.15395 3.90976 -0.007011 -0.033627 -0.047782 10.23360 7.46450 6.61198 0.003621 0.006337 -0.000638 12.36217 7.76291 7.80543 -0.003772 0.002485 -0.005648 9.35596 9.53366 8.33308 0.004300 -0.002653 -0.000305 10.78467 9.81157 9.15708 0.003682 0.010018 0.008565 14.76767 11.39426 4.76421 -0.109566 -0.067979 0.055920 14.24786 11.53914 6.34530 -0.185347 -0.038104 -0.168772 19.29631 12.80142 8.45034 0.006152 -0.002464 -0.021371 20.44223 12.39486 7.16740 0.021814 0.006417 -0.004136 18.53681 12.50726 4.66328 -0.022616 -0.043047 0.021128 16.52968 11.41866 8.45517 0.041407 -0.003354 0.218247 15.87510 10.87716 6.90066 0.158154 -0.080187 0.065528 16.09128 12.61685 7.20929 0.081245 -0.108759 0.045629 17.89958 16.52116 6.91133 -0.000006 0.008696 -0.004304 17.98396 15.62301 8.44625 -0.000331 0.003294 -0.001039 16.96007 15.02935 7.12410 0.011606 0.007859 0.002700 19.46140 15.03641 4.45495 -0.002006 -0.012120 0.004675 20.78862 16.03154 7.58558 0.002893 -0.003146 -0.005820 19.49141 8.34049 5.12995 -0.002874 0.002910 0.000081 20.32061 8.03409 7.40317 -0.005015 0.008194 -0.003729 15.94536 5.77340 6.01826 -0.000052 0.000185 0.002627 16.95335 7.27086 4.33136 0.003527 -0.011341 0.017635 15.92964 8.31940 8.54392 -0.015095 0.005939 0.006479 16.52884 5.94320 8.62620 0.000839 -0.006240 -0.005569 18.29856 8.67865 9.97902 0.006939 0.017054 0.002055 18.91191 7.12454 9.95140 0.011446 -0.000112 0.004226 18.98802 5.38088 4.30227 -0.019477 -0.001588 0.007731 18.53579 4.40442 5.58449 -0.005297 -0.009709 -0.000272 ----------------------------------------------------------------------------------- total drift: -0.027980 -0.004891 0.017518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3938508522 eV energy without entropy= -383.4441896199 energy(sigma->0) = -383.41063044 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 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 1.493 0.013 2.178 5 0.674 1.511 0.017 2.202 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.988 0.241 1.907 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.949 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.175 26 0.963 2.235 0.014 3.213 27 0.965 2.235 0.014 3.214 28 0.975 2.196 0.006 3.177 29 0.961 2.240 0.014 3.215 30 0.964 2.233 0.014 3.211 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 0.159 0.004 0.000 0.163 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.161 0.002 0.000 0.164 57 0.161 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 746.772 User time (sec): 672.181 System time (sec): 74.591 Elapsed time (sec): 748.905 Maximum memory used (kb): 1305236. Average memory used (kb): N/A Minor page faults: 412780 Major page faults: 0 Voluntary context switches: 13418