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 05:15:14 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 1.88 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 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.553 0.582 0.497- 56 1.10 57 1.10 55 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 1.66 2 1.87 1 1.88 8 0.167 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 0.446 0.474 0.355- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.609 0.575 0.444- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.645 0.726 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.71 28 1.76 17 0.280 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.66 19 0.191 0.562 0.148- 40 0.97 8 1.68 20 0.131 0.596 0.269- 41 0.97 8 1.67 21 0.604 0.584 0.334- 54 0.98 12 1.66 22 0.628 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.714 0.334- 61 0.97 13 1.68 24 0.692 0.767 0.460- 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 0.465 0.556 0.357- 51 1.02 50 1.03 10 1.73 28 0.593 0.370 0.456- 14 1.74 15 1.75 16 1.76 29 0.603 0.385 0.649- 69 1.03 70 1.03 16 1.71 30 0.608 0.258 0.330- 72 1.01 71 1.01 15 1.73 31 0.202 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 0.201- 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 0.424 0.409- 10 1.50 45 0.449 0.455 0.259- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.521- 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 0.568 0.316- 27 1.03 51 0.470 0.578 0.417- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.682 0.621 0.477- 4 1.10 54 0.617 0.625 0.311- 21 0.98 55 0.553 0.573 0.569- 5 1.10 56 0.534 0.542 0.465- 5 1.10 57 0.537 0.630 0.482- 5 1.10 58 0.596 0.826 0.460- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.296- 23 0.97 62 0.693 0.802 0.505- 24 0.97 63 0.649 0.417 0.341- 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 0.288- 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 1.03 70 0.630 0.356 0.663- 29 1.03 71 0.632 0.269 0.286- 30 1.01 72 0.617 0.220 0.371- 30 1.01 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) 0.213208970 0.527274140 0.322736440 0.265103420 0.396964750 0.274199770 0.134963910 0.455920640 0.224152630 0.648164780 0.639170350 0.489662620 0.553093590 0.581741220 0.496515460 0.597146460 0.775783890 0.489629170 0.267046980 0.490135390 0.281042490 0.166526010 0.535617610 0.241823540 0.358400130 0.539527700 0.357239230 0.446440080 0.474294690 0.354924110 0.372759090 0.422160870 0.481939580 0.608856060 0.575415330 0.443666640 0.644879130 0.725597540 0.444692720 0.637943890 0.422120710 0.438439900 0.573051910 0.320660500 0.368029640 0.567730360 0.366661350 0.562621910 0.279638320 0.522709980 0.182946690 0.306937230 0.510763300 0.352129460 0.190874620 0.561746530 0.147565990 0.131131580 0.596494850 0.269258660 0.604239420 0.583545280 0.333949340 0.627774550 0.500106080 0.466156260 0.640377730 0.714499550 0.334293400 0.692420320 0.767000030 0.460221890 0.392800760 0.476173420 0.398619980 0.343673010 0.460053950 0.567298680 0.465264650 0.556067100 0.356606420 0.592566360 0.369961070 0.456422320 0.602980220 0.385349520 0.648967890 0.607827980 0.257751610 0.330085550 0.201588540 0.498669920 0.381211840 0.221116270 0.578109490 0.346808840 0.254274630 0.543421390 0.152324950 0.259911310 0.373839210 0.339920320 0.296801030 0.377854900 0.247459140 0.238317110 0.380015620 0.229423880 0.108445630 0.462298250 0.174113140 0.119378350 0.438328800 0.286392360 0.157282040 0.415996950 0.200555030 0.172296830 0.584761980 0.104461150 0.102739540 0.584110700 0.295197830 0.374815930 0.559438970 0.267465120 0.357429640 0.598300910 0.418395200 0.471766960 0.423913530 0.409441740 0.449362330 0.455306520 0.259115140 0.341377050 0.372953190 0.441408310 0.412436220 0.388047590 0.520702520 0.312107100 0.476633630 0.555996720 0.359659010 0.490669010 0.610976250 0.491691210 0.568235060 0.316445480 0.469827850 0.577685570 0.417344910 0.643251240 0.640195590 0.562525920 0.682245100 0.620679170 0.477368550 0.617221430 0.625052860 0.310654170 0.552665460 0.572801810 0.568806730 0.533640360 0.541738610 0.464885750 0.537121560 0.630008090 0.482215460 0.596352400 0.826191370 0.460156100 0.599182830 0.781348140 0.562572880 0.565053730 0.751682420 0.474473890 0.648425900 0.751805880 0.296189380 0.692712120 0.801836700 0.505131690 0.649394770 0.417205290 0.341471250 0.677166900 0.401915540 0.493215140 0.531225120 0.288896560 0.400892440 0.564808870 0.363693520 0.288418840 0.530560720 0.415882570 0.569823470 0.550711390 0.296989910 0.574654230 0.609525340 0.434217060 0.664887720 0.630256510 0.356113500 0.663155410 0.632413950 0.269079380 0.286126310 0.617296060 0.220108790 0.371184580 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) 0.21320897 0.52727414 0.32273644 0.26510342 0.39696475 0.27419977 0.13496391 0.45592064 0.22415263 0.64816478 0.63917035 0.48966262 0.55309359 0.58174122 0.49651546 0.59714646 0.77578389 0.48962917 0.26704698 0.49013539 0.28104249 0.16652601 0.53561761 0.24182354 0.35840013 0.53952770 0.35723923 0.44644008 0.47429469 0.35492411 0.37275909 0.42216087 0.48193958 0.60885606 0.57541533 0.44366664 0.64487913 0.72559754 0.44469272 0.63794389 0.42212071 0.43843990 0.57305191 0.32066050 0.36802964 0.56773036 0.36666135 0.56262191 0.27963832 0.52270998 0.18294669 0.30693723 0.51076330 0.35212946 0.19087462 0.56174653 0.14756599 0.13113158 0.59649485 0.26925866 0.60423942 0.58354528 0.33394934 0.62777455 0.50010608 0.46615626 0.64037773 0.71449955 0.33429340 0.69242032 0.76700003 0.46022189 0.39280076 0.47617342 0.39861998 0.34367301 0.46005395 0.56729868 0.46526465 0.55606710 0.35660642 0.59256636 0.36996107 0.45642232 0.60298022 0.38534952 0.64896789 0.60782798 0.25775161 0.33008555 0.20158854 0.49866992 0.38121184 0.22111627 0.57810949 0.34680884 0.25427463 0.54342139 0.15232495 0.25991131 0.37383921 0.33992032 0.29680103 0.37785490 0.24745914 0.23831711 0.38001562 0.22942388 0.10844563 0.46229825 0.17411314 0.11937835 0.43832880 0.28639236 0.15728204 0.41599695 0.20055503 0.17229683 0.58476198 0.10446115 0.10273954 0.58411070 0.29519783 0.37481593 0.55943897 0.26746512 0.35742964 0.59830091 0.41839520 0.47176696 0.42391353 0.40944174 0.44936233 0.45530652 0.25911514 0.34137705 0.37295319 0.44140831 0.41243622 0.38804759 0.52070252 0.31210710 0.47663363 0.55599672 0.35965901 0.49066901 0.61097625 0.49169121 0.56823506 0.31644548 0.46982785 0.57768557 0.41734491 0.64325124 0.64019559 0.56252592 0.68224510 0.62067917 0.47736855 0.61722143 0.62505286 0.31065417 0.55266546 0.57280181 0.56880673 0.53364036 0.54173861 0.46488575 0.53712156 0.63000809 0.48221546 0.59635240 0.82619137 0.46015610 0.59918283 0.78134814 0.56257288 0.56505373 0.75168242 0.47447389 0.64842590 0.75180588 0.29618938 0.69271212 0.80183670 0.50513169 0.64939477 0.41720529 0.34147125 0.67716690 0.40191554 0.49321514 0.53122512 0.28889656 0.40089244 0.56480887 0.36369352 0.28841884 0.53056072 0.41588257 0.56982347 0.55071139 0.29698991 0.57465423 0.60952534 0.43421706 0.66488772 0.63025651 0.35611350 0.66315541 0.63241395 0.26907938 0.28612631 0.61729606 0.22010879 0.37118458 position of ions in cartesian coordinates (Angst): 6.39626910 10.54548280 4.84104660 7.95310260 7.93929500 4.11299655 4.04891730 9.11841280 3.36228945 19.44494340 12.78340700 7.34493930 16.59280770 11.63482440 7.44773190 17.91439380 15.51567780 7.34443755 8.01140940 9.80270780 4.21563735 4.99578030 10.71235220 3.62735310 10.75200390 10.79055400 5.35858845 13.39320240 9.48589380 5.32386165 11.18277270 8.44321740 7.22909370 18.26568180 11.50830660 6.65499960 19.34637390 14.51195080 6.67039080 19.13831670 8.44241420 6.57659850 17.19155730 6.41321000 5.52044460 17.03191080 7.33322700 8.43932865 8.38914960 10.45419960 2.74420035 9.20811690 10.21526600 5.28194190 5.72623860 11.23493060 2.21348985 3.93394740 11.92989700 4.03887990 18.12718260 11.67090560 5.00924010 18.83323650 10.00212160 6.99234390 19.21133190 14.28999100 5.01440100 20.77260960 15.34000060 6.90332835 11.78402280 9.52346840 5.97929970 10.31019030 9.20107900 8.50948020 13.95793950 11.12134200 5.34909630 17.77699080 7.39922140 6.84633480 18.08940660 7.70699040 9.73451835 18.23483940 5.15503220 4.95128325 6.04765620 9.97339840 5.71817760 6.63348810 11.56218980 5.20213260 7.62823890 10.86842780 2.28487425 7.79733930 7.47678420 5.09880480 8.90403090 7.55709800 3.71188710 7.14951330 7.60031240 3.44135820 3.25336890 9.24596500 2.61169710 3.58135050 8.76657600 4.29588540 4.71846120 8.31993900 3.00832545 5.16890490 11.69523960 1.56691725 3.08218620 11.68221400 4.42796745 11.24447790 11.18877940 4.01197680 10.72288920 11.96601820 6.27592800 14.15300880 8.47827060 6.14162610 13.48086990 9.10613040 3.88672710 10.24131150 7.45906380 6.62112465 12.37308660 7.76095180 7.81053780 9.36321300 9.53267260 8.33995080 10.78977030 9.81338020 9.16464375 14.75073630 11.36470120 4.74668220 14.09483550 11.55371140 6.26017365 19.29753720 12.80391180 8.43788880 20.46735300 12.41358340 7.16052825 18.51664290 12.50105720 4.65981255 16.57996380 11.45603620 8.53210095 16.00921080 10.83477220 6.97328625 16.11364680 12.60016180 7.23323190 17.89057200 16.52382740 6.90234150 17.97548490 15.62696280 8.43859320 16.95161190 15.03364840 7.11710835 19.45277700 15.03611760 4.44284070 20.78136360 16.03673400 7.57697535 19.48184310 8.34410580 5.12206875 20.31500700 8.03831080 7.39822710 15.93675360 5.77793120 6.01338660 16.94426610 7.27387040 4.32628260 15.91682160 8.31765140 8.54735205 16.52134170 5.93979820 8.61981345 18.28576020 8.68434120 9.97331580 18.90769530 7.12227000 9.94733115 18.97241850 5.38158760 4.29189465 18.51888180 4.40217580 5.56776870 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2386 Maximum index for augmentation-charges 1420 (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) : 0.1449645E+04 (-0.4421418E+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 = 14618.63796263 -Hartree energ DENC = -20135.71733549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04524422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01776139 eigenvalues EBANDS = -1103.18904944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.64453549 eV energy without entropy = 1449.62677410 energy(sigma->0) = 1449.63861503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217987E+04 (-0.1142090E+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 = 14618.63796263 -Hartree energ DENC = -20135.71733549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04524422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06057327 eigenvalues EBANDS = -2321.21916637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.65723044 eV energy without entropy = 231.59665717 energy(sigma->0) = 231.63703935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5930791E+03 (-0.5898581E+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 = 14618.63796263 -Hartree energ DENC = -20135.71733549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04524422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02289595 eigenvalues EBANDS = -2914.26059188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.42187239 eV energy without entropy = -361.44476834 energy(sigma->0) = -361.42950437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7177294E+02 (-0.7151847E+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 = 14618.63796263 -Hartree energ DENC = -20135.71733549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04524422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03915177 eigenvalues EBANDS = -2986.04978706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.19481175 eV energy without entropy = -433.23396352 energy(sigma->0) = -433.20786234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1640973E+01 (-0.1638304E+01) number of electron 184.0000141 magnetization augmentation part 8.2780911 magnetization Broyden mixing: rms(total) = 0.42626E+01 rms(broyden)= 0.42602E+01 rms(prec ) = 0.44224E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20135.71733549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04524422 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03958592 eigenvalues EBANDS = -2987.69119449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83578503 eV energy without entropy = -434.87537095 energy(sigma->0) = -434.84898033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585704E+02 (-0.1471769E+02) number of electron 184.0000123 magnetization augmentation part 6.3867628 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20564.00391661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.30723904 PAW double counting = 10136.52363723 -9991.03047310 entropy T*S EENTRO = 0.04597749 eigenvalues EBANDS = -2533.70087447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97874219 eV energy without entropy = -389.02471968 energy(sigma->0) = -388.99406802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455159E+01 (-0.1335379E+01) number of electron 184.0000123 magnetization augmentation part 6.0954930 magnetization Broyden mixing: rms(total) = 0.10382E+01 rms(broyden)= 0.10379E+01 rms(prec ) = 0.10632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 1.2897 1.2897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20707.10882887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.50980834 PAW double counting = 15050.88672667 -14906.11953131 entropy T*S EENTRO = 0.02574041 eigenvalues EBANDS = -2394.59716686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52358340 eV energy without entropy = -385.54932380 energy(sigma->0) = -385.53216353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1474439E+01 (-0.1870137E+00) number of electron 184.0000125 magnetization augmentation part 6.1892971 magnetization Broyden mixing: rms(total) = 0.43319E+00 rms(broyden)= 0.43311E+00 rms(prec ) = 0.45320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 2.2365 1.0660 1.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20780.66587020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.48906091 PAW double counting = 17283.08280529 -17138.52572201 entropy T*S EENTRO = 0.05516702 eigenvalues EBANDS = -2323.36425337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04914413 eV energy without entropy = -384.10431115 energy(sigma->0) = -384.06753314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5152472E+00 (-0.1633264E+00) number of electron 184.0000124 magnetization augmentation part 6.1671351 magnetization Broyden mixing: rms(total) = 0.11746E+00 rms(broyden)= 0.11727E+00 rms(prec ) = 0.13748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.3352 1.0706 1.0706 0.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20861.84102016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.48737864 PAW double counting = 18915.60476016 -18771.33961231 entropy T*S EENTRO = 0.02952989 eigenvalues EBANDS = -2245.35460139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53389694 eV energy without entropy = -383.56342683 energy(sigma->0) = -383.54374024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7727644E-01 (-0.1816850E-01) number of electron 184.0000124 magnetization augmentation part 6.1551701 magnetization Broyden mixing: rms(total) = 0.93285E-01 rms(broyden)= 0.93207E-01 rms(prec ) = 0.10965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 2.3035 1.1457 0.9016 0.7899 0.7899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20883.14791647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16978084 PAW double counting = 19067.00463046 -18922.73388220 entropy T*S EENTRO = 0.03354133 eigenvalues EBANDS = -2224.66244269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45662051 eV energy without entropy = -383.49016183 energy(sigma->0) = -383.46780095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2407953E-01 (-0.1305673E-01) number of electron 184.0000124 magnetization augmentation part 6.1499913 magnetization Broyden mixing: rms(total) = 0.83137E-01 rms(broyden)= 0.83002E-01 rms(prec ) = 0.99919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.2311 1.4280 1.1018 1.1018 0.8824 0.3968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20892.03765836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30332562 PAW double counting = 19051.90268669 -18907.59311522 entropy T*S EENTRO = 0.04605892 eigenvalues EBANDS = -2215.93350684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43254098 eV energy without entropy = -383.47859989 energy(sigma->0) = -383.44789395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2994604E-01 (-0.9238323E-02) number of electron 184.0000124 magnetization augmentation part 6.1511483 magnetization Broyden mixing: rms(total) = 0.94179E-01 rms(broyden)= 0.93932E-01 rms(prec ) = 0.10765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 2.0372 2.0372 1.0696 1.0696 0.7347 0.7347 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20906.91843751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53200539 PAW double counting = 19034.10472008 -18889.73620576 entropy T*S EENTRO = 0.05214483 eigenvalues EBANDS = -2201.31649019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40259494 eV energy without entropy = -383.45473976 energy(sigma->0) = -383.41997655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1108588E-01 (-0.2434141E-01) number of electron 184.0000125 magnetization augmentation part 6.1514018 magnetization Broyden mixing: rms(total) = 0.52332E-01 rms(broyden)= 0.52000E-01 rms(prec ) = 0.66486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 2.3396 2.3396 1.0889 1.0889 0.7303 0.7303 0.6835 0.3596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20917.41479780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71479270 PAW double counting = 19027.06400530 -18882.67296963 entropy T*S EENTRO = 0.05275543 eigenvalues EBANDS = -2191.01496329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39150905 eV energy without entropy = -383.44426449 energy(sigma->0) = -383.40909420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1671280E-01 (-0.1894479E-02) number of electron 184.0000124 magnetization augmentation part 6.1474249 magnetization Broyden mixing: rms(total) = 0.23164E-01 rms(broyden)= 0.23133E-01 rms(prec ) = 0.34706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 2.6486 2.6486 1.1182 1.1182 0.9461 0.7496 0.7496 0.5388 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20932.35216721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96947836 PAW double counting = 19025.51235543 -18881.09428064 entropy T*S EENTRO = 0.05034066 eigenvalues EBANDS = -2176.34019109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37479626 eV energy without entropy = -383.42513692 energy(sigma->0) = -383.39157648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2686737E-02 (-0.4394460E-02) number of electron 184.0000124 magnetization augmentation part 6.1441140 magnetization Broyden mixing: rms(total) = 0.55874E-01 rms(broyden)= 0.55721E-01 rms(prec ) = 0.63882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 2.9870 2.5904 0.9913 0.9913 1.1488 1.1488 1.0001 0.5285 0.5285 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20945.17116619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14271035 PAW double counting = 19006.74918056 -18862.30783233 entropy T*S EENTRO = 0.05125678 eigenvalues EBANDS = -2163.72130039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37748299 eV energy without entropy = -383.42873977 energy(sigma->0) = -383.39456859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3189898E-02 (-0.5345997E-02) number of electron 184.0000124 magnetization augmentation part 6.1454061 magnetization Broyden mixing: rms(total) = 0.19378E-01 rms(broyden)= 0.19091E-01 rms(prec ) = 0.25249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 3.3994 2.5542 1.4304 0.9061 0.9061 1.1599 1.1599 0.9884 0.5281 0.5281 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20953.74474530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22126169 PAW double counting = 18989.94369343 -18845.49148918 entropy T*S EENTRO = 0.05157403 eigenvalues EBANDS = -2155.24063578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38067289 eV energy without entropy = -383.43224692 energy(sigma->0) = -383.39786423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1048742E-01 (-0.6673625E-03) number of electron 184.0000124 magnetization augmentation part 6.1444306 magnetization Broyden mixing: rms(total) = 0.15067E-01 rms(broyden)= 0.15013E-01 rms(prec ) = 0.18618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 3.8595 2.5048 1.7413 1.1273 1.1273 1.0291 0.8727 0.8727 0.6904 0.5068 0.5068 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20962.14793246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28714542 PAW double counting = 18973.86691381 -18829.41104717 entropy T*S EENTRO = 0.04943328 eigenvalues EBANDS = -2146.91534142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39116031 eV energy without entropy = -383.44059359 energy(sigma->0) = -383.40763807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6250695E-02 (-0.4068871E-03) number of electron 184.0000124 magnetization augmentation part 6.1449982 magnetization Broyden mixing: rms(total) = 0.17541E-01 rms(broyden)= 0.17494E-01 rms(prec ) = 0.20385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 4.2082 2.4347 1.8446 1.2262 1.2262 0.9096 0.9096 1.0168 1.0168 0.5194 0.5194 0.3635 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20966.68522108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31865904 PAW double counting = 18970.03466976 -18825.57620049 entropy T*S EENTRO = 0.05131654 eigenvalues EBANDS = -2142.42030300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39741100 eV energy without entropy = -383.44872754 energy(sigma->0) = -383.41451651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6821853E-02 (-0.1198603E-03) number of electron 184.0000124 magnetization augmentation part 6.1443324 magnetization Broyden mixing: rms(total) = 0.10253E-01 rms(broyden)= 0.10247E-01 rms(prec ) = 0.12065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 5.0527 2.4861 2.4861 1.3495 1.3495 0.8677 0.8677 1.0585 1.0585 0.9596 0.5125 0.5125 0.3637 0.4643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20970.02465405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33774680 PAW double counting = 18972.40716217 -18827.94910669 entropy T*S EENTRO = 0.05045607 eigenvalues EBANDS = -2139.10550538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40423285 eV energy without entropy = -383.45468893 energy(sigma->0) = -383.42105154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9550628E-02 (-0.1684663E-03) number of electron 184.0000124 magnetization augmentation part 6.1437307 magnetization Broyden mixing: rms(total) = 0.76052E-02 rms(broyden)= 0.75479E-02 rms(prec ) = 0.88885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 5.9404 2.5939 2.5092 1.3602 1.3602 1.0766 1.0399 1.0399 0.8913 0.8913 0.6850 0.5114 0.5114 0.3637 0.4951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20973.70148272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34371449 PAW double counting = 18975.51859381 -18831.05978651 entropy T*S EENTRO = 0.04992544 eigenvalues EBANDS = -2135.44441621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41378348 eV energy without entropy = -383.46370892 energy(sigma->0) = -383.43042529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3356699E-02 (-0.3043186E-04) number of electron 184.0000124 magnetization augmentation part 6.1439132 magnetization Broyden mixing: rms(total) = 0.51774E-02 rms(broyden)= 0.51747E-02 rms(prec ) = 0.60660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 6.3464 2.8864 2.4564 1.4341 1.4341 1.1447 1.0395 1.0395 0.9347 0.9347 0.7590 0.7590 0.5102 0.5102 0.3637 0.4759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20974.87169993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34246070 PAW double counting = 18974.29531622 -18829.83488854 entropy T*S EENTRO = 0.05016049 eigenvalues EBANDS = -2134.27815735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41714018 eV energy without entropy = -383.46730067 energy(sigma->0) = -383.43386035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3646917E-02 (-0.2548763E-04) number of electron 184.0000124 magnetization augmentation part 6.1439239 magnetization Broyden mixing: rms(total) = 0.19378E-02 rms(broyden)= 0.19203E-02 rms(prec ) = 0.25323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 7.0689 3.3008 2.3166 1.6715 1.5200 1.5200 0.9237 0.9237 1.0364 1.0364 0.8633 0.8633 0.8032 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20975.42736180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33757512 PAW double counting = 18977.03261980 -18832.57245948 entropy T*S EENTRO = 0.05023066 eigenvalues EBANDS = -2133.72105962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42078710 eV energy without entropy = -383.47101775 energy(sigma->0) = -383.43753065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3968917E-02 (-0.1981856E-04) number of electron 184.0000124 magnetization augmentation part 6.1440068 magnetization Broyden mixing: rms(total) = 0.11868E-02 rms(broyden)= 0.11814E-02 rms(prec ) = 0.15243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5756 7.3685 3.8779 2.4296 2.4296 1.3537 1.3537 0.9615 0.9615 1.1410 0.9882 0.9882 0.8896 0.8896 0.8604 0.5107 0.5107 0.3637 0.4822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20975.85732832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32822914 PAW double counting = 18980.01663361 -18835.55580524 entropy T*S EENTRO = 0.05033996 eigenvalues EBANDS = -2133.28649340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42475601 eV energy without entropy = -383.47509597 energy(sigma->0) = -383.44153600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2092436E-02 (-0.1204873E-04) number of electron 184.0000124 magnetization augmentation part 6.1438687 magnetization Broyden mixing: rms(total) = 0.94180E-03 rms(broyden)= 0.94086E-03 rms(prec ) = 0.11464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6120 7.7586 4.2400 2.5193 2.5193 1.5104 1.5104 0.9353 0.9353 1.1426 1.0462 1.0462 1.0011 1.0011 0.7977 0.7977 0.5106 0.5106 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.07555501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32611322 PAW double counting = 18981.34742840 -18836.88680015 entropy T*S EENTRO = 0.05036054 eigenvalues EBANDS = -2133.06806368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42684845 eV energy without entropy = -383.47720899 energy(sigma->0) = -383.44363530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7499488E-03 (-0.2758771E-05) number of electron 184.0000124 magnetization augmentation part 6.1437911 magnetization Broyden mixing: rms(total) = 0.57936E-03 rms(broyden)= 0.57828E-03 rms(prec ) = 0.70014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6283 7.9871 4.5398 2.5705 2.5705 1.6456 1.2556 1.2556 1.2503 1.2503 0.9414 0.9414 0.9864 0.9864 0.8433 0.8433 0.8313 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.17041734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32552388 PAW double counting = 18980.24070649 -18835.78030338 entropy T*S EENTRO = 0.05031029 eigenvalues EBANDS = -2132.97308657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42759840 eV energy without entropy = -383.47790869 energy(sigma->0) = -383.44436850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3077233E-03 (-0.8299093E-06) number of electron 184.0000124 magnetization augmentation part 6.1438073 magnetization Broyden mixing: rms(total) = 0.39137E-03 rms(broyden)= 0.39088E-03 rms(prec ) = 0.47876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6713 8.2106 5.0178 2.6097 2.6097 2.0448 1.4664 1.4664 1.2262 1.2262 0.9279 0.9279 1.0243 1.0243 0.8429 0.8429 0.8815 0.8815 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.19730587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32513776 PAW double counting = 18980.09396286 -18835.63353033 entropy T*S EENTRO = 0.05029461 eigenvalues EBANDS = -2132.94613338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42790612 eV energy without entropy = -383.47820074 energy(sigma->0) = -383.44467099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2405997E-03 (-0.1198248E-05) number of electron 184.0000124 magnetization augmentation part 6.1438511 magnetization Broyden mixing: rms(total) = 0.39401E-03 rms(broyden)= 0.39340E-03 rms(prec ) = 0.44795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6683 8.4449 5.1950 2.7919 2.6679 1.7332 1.5898 1.2836 1.2836 1.2354 1.2354 0.9334 0.9334 1.0271 1.0271 0.9343 0.8352 0.8352 0.8485 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.20716343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32448040 PAW double counting = 18979.70674001 -18835.24631738 entropy T*S EENTRO = 0.05028808 eigenvalues EBANDS = -2132.93584263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42814672 eV energy without entropy = -383.47843480 energy(sigma->0) = -383.44490942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6730417E-04 (-0.2308627E-06) number of electron 184.0000124 magnetization augmentation part 6.1438372 magnetization Broyden mixing: rms(total) = 0.14990E-03 rms(broyden)= 0.14929E-03 rms(prec ) = 0.20173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 8.5098 5.5953 3.1505 2.5714 2.0991 1.4997 1.4997 1.4702 1.3741 1.3741 0.9326 0.9326 1.0338 1.0338 0.8439 0.8439 0.9165 0.9165 0.8890 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.22677462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32471044 PAW double counting = 18979.47480794 -18835.01439630 entropy T*S EENTRO = 0.05030982 eigenvalues EBANDS = -2132.91653954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42821403 eV energy without entropy = -383.47852385 energy(sigma->0) = -383.44498397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9548771E-04 (-0.4941479E-06) number of electron 184.0000124 magnetization augmentation part 6.1438166 magnetization Broyden mixing: rms(total) = 0.27690E-03 rms(broyden)= 0.27667E-03 rms(prec ) = 0.29822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7033 8.5692 5.9541 3.3728 2.4619 2.4619 1.7351 1.2459 1.2459 1.2678 1.2678 1.1293 1.1293 0.9325 0.9325 0.9380 0.9380 0.8516 0.8516 0.8636 0.8636 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.23985507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32477013 PAW double counting = 18979.37794969 -18834.91752862 entropy T*S EENTRO = 0.05031474 eigenvalues EBANDS = -2132.90362860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42830951 eV energy without entropy = -383.47862425 energy(sigma->0) = -383.44508109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2851172E-04 (-0.1253067E-06) number of electron 184.0000124 magnetization augmentation part 6.1438228 magnetization Broyden mixing: rms(total) = 0.14222E-03 rms(broyden)= 0.14217E-03 rms(prec ) = 0.15751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6959 8.5914 6.0618 3.4814 2.4621 2.4621 1.9743 1.1764 1.1764 1.3102 1.3102 1.1552 1.1552 0.9321 0.9321 0.9971 0.9971 0.8470 0.8470 0.9040 0.8782 0.8782 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.23917956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32461397 PAW double counting = 18979.51862013 -18835.05818136 entropy T*S EENTRO = 0.05030706 eigenvalues EBANDS = -2132.90418648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42833803 eV energy without entropy = -383.47864508 energy(sigma->0) = -383.44510705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1455883E-04 (-0.1693409E-06) number of electron 184.0000124 magnetization augmentation part 6.1438488 magnetization Broyden mixing: rms(total) = 0.14459E-03 rms(broyden)= 0.14440E-03 rms(prec ) = 0.15706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7177 8.6720 6.3145 3.8225 2.5413 2.5413 1.6953 1.6953 1.3189 1.3189 1.1210 1.1210 0.9322 0.9322 1.0186 1.0186 1.1244 1.1244 1.0609 0.8470 0.8470 0.8835 0.8428 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.23938470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32451769 PAW double counting = 18979.54548431 -18835.08502708 entropy T*S EENTRO = 0.05030892 eigenvalues EBANDS = -2132.90391996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42835259 eV energy without entropy = -383.47866150 energy(sigma->0) = -383.44512223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1807076E-04 (-0.5839221E-07) number of electron 184.0000124 magnetization augmentation part 6.1438474 magnetization Broyden mixing: rms(total) = 0.11359E-03 rms(broyden)= 0.11357E-03 rms(prec ) = 0.12128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7526 8.8333 6.6914 4.3992 2.7652 2.5714 1.8909 1.7971 1.3056 1.3056 1.0135 1.0135 1.2777 1.2777 0.9334 0.9334 1.0365 1.0365 1.0467 0.8452 0.8452 0.8885 0.8885 0.8564 0.5107 0.5107 0.3637 0.4819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.24587418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32453875 PAW double counting = 18979.51547464 -18835.05503709 entropy T*S EENTRO = 0.05030730 eigenvalues EBANDS = -2132.89744831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42837066 eV energy without entropy = -383.47867796 energy(sigma->0) = -383.44513976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9080379E-05 (-0.3519452E-07) number of electron 184.0000124 magnetization augmentation part 6.1438474 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14618.63796263 -Hartree energ DENC = -20976.25176409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32462109 PAW double counting = 18979.57353266 -18835.11310553 entropy T*S EENTRO = 0.05030259 eigenvalues EBANDS = -2132.89163468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42837974 eV energy without entropy = -383.47868232 energy(sigma->0) = -383.44514727 -------------------------------------------------------------------------------------------------------- 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 -57.5679 2 -57.4082 3 -57.9574 4 -57.6496 5 -57.5448 6 -58.0423 7 -93.0475 8 -93.5040 9 -93.0062 10 -92.7467 11 -92.7705 12 -93.1584 13 -93.5958 14 -93.1494 15 -92.8197 16 -92.7888 17 -79.3556 18 -79.6773 19 -80.4198 20 -80.2289 21 -79.5440 22 -79.8377 23 -80.5115 24 -80.3110 25 -71.9619 26 -72.2355 27 -72.1814 28 -71.9514 29 -72.1894 30 -72.3203 31 -41.6898 32 -41.5941 33 -43.4008 34 -41.2067 35 -41.1631 36 -41.2658 37 -41.7529 38 -41.7886 39 -41.7228 40 -44.7483 41 -44.6810 42 -39.6967 43 -39.7177 44 -39.6686 45 -39.7609 46 -39.7041 47 -39.7984 48 -42.9249 49 -42.9517 50 -42.7658 51 -42.8927 52 -41.8061 53 -41.7136 54 -43.5661 55 -41.4179 56 -41.3762 57 -41.5119 58 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-5.8659 2.00002 89 -5.4137 2.06354 90 -5.3986 2.05191 91 -5.3594 1.98605 92 -5.3311 1.89848 93 -0.8367 -0.00000 94 -0.7542 -0.00000 95 -0.3887 -0.00000 96 -0.3038 -0.00000 97 -0.1982 -0.00000 98 -0.1106 -0.00000 99 -0.0386 -0.00000 100 -0.0065 -0.00000 101 0.1565 0.00000 102 0.2494 0.00000 103 0.2771 0.00000 104 0.3444 0.00000 105 0.3905 0.00000 106 0.4057 0.00000 107 0.5180 0.00000 108 0.5389 0.00000 109 0.5628 0.00000 110 0.6229 0.00000 111 0.6475 0.00000 112 0.6740 0.00000 113 0.6878 0.00000 114 0.7087 0.00000 115 0.7603 0.00000 116 0.7893 0.00000 117 0.8076 0.00000 118 0.8244 0.00000 119 0.8450 0.00000 120 0.8664 0.00000 121 0.9109 0.00000 122 0.9206 0.00000 123 0.9505 0.00000 124 1.0573 0.00000 125 1.0788 0.00000 126 1.0831 0.00000 127 1.0999 0.00000 128 1.1212 0.00000 129 1.1642 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 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.998 0.002 0.004 -0.001 -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 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.010 -0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.253 -3.073 0.099 0.200 -0.037 0.015 0.031 -0.006 -3.073 1.330 -0.075 -0.158 0.036 -0.008 -0.017 0.004 0.099 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.200 -0.158 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.005 0.001 1.601 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 4931.11836 4151.99167 5535.51523 656.89595 -461.41986 1308.53473 Hartree 6905.63741 6283.23325 7787.39146 562.99866 -392.33981 1267.15031 E(xc) -723.90920 -724.23339 -724.04177 0.24497 -0.30518 -0.08272 Local -13826.76429-12425.18748-15291.57813 -1213.23767 832.91027 -2578.72582 n-local -65.06898 -62.25732 -64.06450 -0.31863 0.17919 -1.71890 augment 10.87162 10.18837 10.02884 -0.34366 1.41269 -0.00871 Kinetic 2746.20856 2742.59628 2723.02644 -5.35368 19.74512 5.62812 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1437704 -10.9058794 -10.9596813 0.8859447 0.1824235 0.7770122 in kB -1.6277713 -1.9414614 -1.9510392 0.1577156 0.0324750 0.1383235 external PRESSURE = -1.8400906 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 ----------------------------------------------------------------------------------------------- 0.995E+02 -.314E+02 -.106E+03 -.983E+02 0.300E+02 0.103E+03 -.115E+01 0.134E+01 0.328E+01 -.175E-03 -.257E-05 -.428E-05 0.585E+02 0.183E+03 0.275E+02 -.582E+02 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-.289E+02 -.568E+02 -.562E+02 0.301E+02 0.632E+02 0.578E+02 -.128E+01 -.667E+01 -.171E+01 -.352E-04 -.242E-03 -.741E-04 -.758E+02 0.568E+02 -.456E+02 0.809E+02 -.605E+02 0.470E+02 -.547E+01 0.397E+01 -.152E+01 -.177E-03 0.114E-03 -.944E-04 -.709E+02 0.115E+02 0.650E+02 0.762E+02 -.991E+01 -.698E+02 -.519E+01 -.159E+01 0.480E+01 -.216E-04 0.348E-04 0.660E-04 -.355E+02 0.838E+02 -.330E+02 0.375E+02 -.894E+02 0.375E+02 -.196E+01 0.546E+01 -.437E+01 -.748E-05 0.861E-04 0.130E-04 ----------------------------------------------------------------------------------------------- 0.350E+02 -.561E+02 -.324E+02 -.320E-12 0.540E-12 -.256E-12 -.351E+02 0.561E+02 0.324E+02 0.189E-02 -.342E-02 -.548E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.39627 10.54548 4.84105 -0.002601 -0.006526 -0.004055 7.95310 7.93930 4.11300 -0.005476 -0.013712 0.001687 4.04892 9.11841 3.36229 -0.004364 -0.002446 -0.003759 19.44494 12.78341 7.34494 0.076082 -0.003998 0.009097 16.59281 11.63482 7.44773 -0.068715 -0.138244 -0.046383 17.91439 15.51568 7.34444 0.015995 -0.009075 -0.011030 8.01141 9.80271 4.21564 0.051903 0.010545 0.034841 4.99578 10.71235 3.62735 -0.011315 0.001136 0.006343 10.75200 10.79055 5.35859 0.005556 0.022002 -0.039249 13.39320 9.48589 5.32386 0.092015 -0.002367 0.092993 11.18277 8.44322 7.22909 0.009923 -0.020417 -0.070098 18.26568 11.50831 6.65500 -0.000513 0.033929 -0.088507 19.34637 14.51195 6.67039 -0.004618 -0.012889 -0.003637 19.13832 8.44241 6.57660 0.040163 -0.009127 -0.044603 17.19156 6.41321 5.52044 -0.036577 0.018832 -0.105530 17.03191 7.33323 8.43933 -0.055795 -0.118724 -0.035907 8.38915 10.45420 2.74420 -0.011699 0.010274 -0.023390 9.20812 10.21527 5.28194 -0.102940 -0.018102 -0.023710 5.72624 11.23493 2.21349 0.012015 -0.008847 0.008624 3.93395 11.92990 4.03888 -0.002585 0.020524 -0.000232 18.12718 11.67091 5.00924 0.008746 0.011695 0.092274 18.83324 10.00212 6.99234 0.059980 -0.024400 0.027248 19.21133 14.28999 5.01440 0.017331 0.019971 0.007415 20.77261 15.34000 6.90333 0.026819 0.064086 -0.003477 11.78402 9.52347 5.97930 -0.074542 -0.045817 0.005522 10.31019 9.20108 8.50948 -0.009691 -0.013307 -0.029122 13.95794 11.12134 5.34910 0.280495 0.016601 -0.099694 17.77699 7.39922 6.84633 0.019233 0.033565 -0.013286 18.08941 7.70699 9.73452 0.550586 0.136847 0.351157 18.23484 5.15503 4.95128 -0.158298 0.156528 0.003275 6.04766 9.97340 5.71818 0.000417 0.006397 0.002255 6.63349 11.56219 5.20213 -0.002507 -0.002751 -0.003194 7.62824 10.86843 2.28487 0.014474 -0.015015 0.009834 7.79734 7.47678 5.09880 -0.007095 -0.000700 0.012543 8.90403 7.55710 3.71189 0.002351 0.000556 -0.006309 7.14951 7.60031 3.44136 0.001443 -0.004257 -0.001040 3.25337 9.24597 2.61170 0.006014 -0.007329 0.003640 3.58135 8.76658 4.29589 0.005341 0.003122 -0.010420 4.71846 8.31994 3.00833 -0.006682 -0.002359 -0.000663 5.16890 11.69524 1.56692 -0.014285 0.010830 -0.012826 3.08219 11.68221 4.42797 -0.011609 -0.015460 0.007871 11.24448 11.18878 4.01198 -0.027069 -0.001946 -0.014118 10.72289 11.96602 6.27593 0.002212 0.001176 0.015154 14.15301 8.47827 6.14163 -0.013447 0.068174 -0.068208 13.48087 9.10613 3.88673 -0.071774 -0.101267 -0.074031 10.24131 7.45906 6.62112 -0.004834 -0.007310 0.029412 12.37309 7.76095 7.81054 -0.012716 0.006320 0.007051 9.36321 9.53267 8.33995 -0.006245 -0.002930 0.000538 10.78977 9.81338 9.16464 0.016242 0.018399 0.023629 14.75074 11.36470 4.74668 -0.176914 -0.031435 0.046424 14.09484 11.55371 6.26017 -0.037705 0.077807 0.047558 19.29754 12.80391 8.43789 0.079473 0.030357 0.024892 20.46735 12.41358 7.16053 0.075628 0.050335 0.028872 18.51664 12.50106 4.65981 -0.041729 -0.022514 0.035203 16.57996 11.45604 8.53210 0.096418 0.044778 -0.000804 16.00921 10.83477 6.97329 -0.236325 -0.002505 0.062173 16.11365 12.60016 7.23323 -0.053924 0.015711 0.021479 17.89057 16.52383 6.90234 0.005040 0.000729 0.002840 17.97548 15.62696 8.43859 0.007984 0.002794 -0.005179 16.95161 15.03365 7.11711 0.008637 -0.007847 -0.003719 19.45278 15.03612 4.44284 -0.002707 -0.003119 -0.005695 20.78136 16.03673 7.57698 0.011827 0.011364 -0.005990 19.48184 8.34411 5.12207 -0.004887 -0.008674 0.039194 20.31501 8.03831 7.39823 0.001794 -0.024778 -0.002351 15.93675 5.77793 6.01339 -0.000380 -0.008940 0.005643 16.94427 7.27387 4.32628 0.010455 -0.025508 0.031845 15.91682 8.31765 8.54735 -0.018876 0.012037 -0.025697 16.52134 5.93980 8.61981 0.010471 0.045329 -0.023100 18.28576 8.68434 9.97332 -0.085382 -0.328950 -0.091819 18.90770 7.12227 9.94733 -0.372407 0.240602 -0.117193 18.97242 5.38159 4.29189 0.081052 0.009831 -0.070711 18.51888 4.40218 5.56777 0.055112 -0.139590 0.090207 ----------------------------------------------------------------------------------- total drift: -0.026524 0.005024 0.023696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4283797366 eV energy without entropy= -383.4786823232 energy(sigma->0) = -383.44514727 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.499 0.013 2.185 5 0.673 1.513 0.017 2.204 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.267 1.908 10 0.680 0.987 0.239 1.906 11 0.679 0.981 0.235 1.895 12 0.667 0.968 0.340 1.975 13 0.672 0.960 0.318 1.950 14 0.673 0.965 0.275 1.913 15 0.679 0.980 0.236 1.895 16 0.680 0.982 0.239 1.901 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.980 0.004 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.197 0.006 3.177 26 0.964 2.234 0.014 3.212 27 0.970 2.223 0.014 3.208 28 0.975 2.196 0.006 3.176 29 0.961 2.234 0.014 3.208 30 0.965 2.234 0.014 3.213 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 0.151 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 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 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.165 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 0.151 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 0.152 69 0.159 0.004 0.000 0.163 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 724.663 User time (sec): 651.620 System time (sec): 73.043 Elapsed time (sec): 726.251 Maximum memory used (kb): 1306436. Average memory used (kb): N/A Minor page faults: 302763 Major page faults: 0 Voluntary context switches: 12109