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 08:23:01 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.217 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.641 0.484- 52 1.10 53 1.11 13 1.86 12 1.87 5 0.555 0.582 0.503- 57 1.07 56 1.09 55 1.12 12 1.85 6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.270 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.66 25 1.75 10 0.447 0.472 0.351- 45 1.49 44 1.49 25 1.75 27 1.77 11 0.376 0.421 0.487- 47 1.49 46 1.50 26 1.74 25 1.75 12 0.609 0.577 0.442- 21 1.64 22 1.65 5 1.85 4 1.87 13 0.642 0.727 0.438- 23 1.67 24 1.68 4 1.86 6 1.89 14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.75 15 0.569 0.322 0.362- 66 1.49 65 1.50 30 1.73 28 1.73 16 0.565 0.367 0.559- 68 1.50 67 1.50 29 1.72 28 1.79 17 0.283 0.521 0.187- 33 0.98 7 1.66 18 0.309 0.511 0.358- 7 1.65 9 1.66 19 0.195 0.562 0.154- 40 0.97 8 1.67 20 0.135 0.596 0.276- 41 0.97 8 1.66 21 0.599 0.586 0.335- 54 0.97 12 1.64 22 0.627 0.501 0.460- 14 1.64 12 1.65 23 0.638 0.715 0.328- 61 0.97 13 1.67 24 0.689 0.770 0.454- 62 0.96 13 1.68 25 0.395 0.474 0.402- 10 1.75 9 1.75 11 1.75 26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.74 27 0.460 0.558 0.342- 50 0.97 51 1.06 10 1.77 28 0.589 0.371 0.450- 15 1.73 14 1.75 16 1.79 29 0.600 0.386 0.644- 70 0.99 69 0.99 16 1.72 30 0.604 0.259 0.324- 71 1.02 72 1.03 15 1.73 31 0.205 0.498 0.387- 1 1.10 32 0.225 0.577 0.352- 1 1.11 33 0.258 0.543 0.158- 17 0.98 34 0.264 0.373 0.346- 2 1.10 35 0.301 0.377 0.254- 2 1.10 36 0.242 0.379 0.236- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.292- 3 1.10 39 0.161 0.415 0.206- 3 1.10 40 0.176 0.584 0.110- 19 0.97 41 0.106 0.583 0.302- 20 0.97 42 0.378 0.559 0.273- 9 1.48 43 0.361 0.598 0.425- 9 1.50 44 0.475 0.429 0.410- 10 1.49 45 0.450 0.445 0.259- 10 1.49 46 0.344 0.371 0.449- 11 1.50 47 0.416 0.388 0.527- 11 1.49 48 0.316 0.476 0.562- 26 1.02 49 0.363 0.490 0.617- 26 1.02 50 0.489 0.565 0.317- 27 0.97 51 0.456 0.582 0.405- 27 1.06 52 0.642 0.641 0.556- 4 1.10 53 0.684 0.625 0.474- 4 1.11 54 0.612 0.624 0.306- 21 0.97 55 0.558 0.580 0.577- 5 1.12 56 0.540 0.536 0.477- 5 1.09 57 0.537 0.626 0.484- 5 1.07 58 0.593 0.827 0.454- 6 1.10 59 0.596 0.782 0.556- 6 1.10 60 0.561 0.752 0.468- 6 1.10 61 0.645 0.752 0.289- 23 0.97 62 0.689 0.804 0.500- 24 0.96 63 0.646 0.417 0.335- 14 1.51 64 0.674 0.402 0.487- 14 1.48 65 0.528 0.289 0.395- 15 1.50 66 0.561 0.364 0.283- 15 1.49 67 0.527 0.416 0.566- 16 1.50 68 0.547 0.298 0.569- 16 1.50 69 0.606 0.434 0.659- 29 0.99 70 0.626 0.357 0.657- 29 0.99 71 0.629 0.270 0.280- 30 1.02 72 0.614 0.220 0.365- 30 1.03 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) 0.216618310 0.526565020 0.328115660 0.268812190 0.395994980 0.280527030 0.138583450 0.455315920 0.229659210 0.649053180 0.640814230 0.484264710 0.555257660 0.582168190 0.503021700 0.593596940 0.776054320 0.483184990 0.270461040 0.489390120 0.286525050 0.170000960 0.535056580 0.247555500 0.361373060 0.539127060 0.362313320 0.446897810 0.472395750 0.351430830 0.376038670 0.421077280 0.487487840 0.608627230 0.577179860 0.441670730 0.642177980 0.726682610 0.438207170 0.635037830 0.422457650 0.433173490 0.569407230 0.321818590 0.362485430 0.564528080 0.367102750 0.558573090 0.282991370 0.520800150 0.187495520 0.309408420 0.511496600 0.358058280 0.194546680 0.561810100 0.153989490 0.134571540 0.595506970 0.275669240 0.598897100 0.585589640 0.335009710 0.627180700 0.500789260 0.460272420 0.638008530 0.715021090 0.328095770 0.689259870 0.770372010 0.453697110 0.394537970 0.473935470 0.402105850 0.346969400 0.459130050 0.573739960 0.459661200 0.558392050 0.341758790 0.588808740 0.370516200 0.449737870 0.600313030 0.386239850 0.644292550 0.603875270 0.258830460 0.324054440 0.205240750 0.498104040 0.386957410 0.224836890 0.577370670 0.352060230 0.257832330 0.542732910 0.157723020 0.263542190 0.372931620 0.346232740 0.300502990 0.376971800 0.253677260 0.242030080 0.379362060 0.235604260 0.112009910 0.461724720 0.179830660 0.122946440 0.437988660 0.291927580 0.160625180 0.415037220 0.206245360 0.175800810 0.584308960 0.110360350 0.106103130 0.582517100 0.301691460 0.377572370 0.558762970 0.272717920 0.361280620 0.597612920 0.424565670 0.475213530 0.429307190 0.409924120 0.450187280 0.445429040 0.258917000 0.344276860 0.370768400 0.448743110 0.415925220 0.387509890 0.526722960 0.315572060 0.476096260 0.562229900 0.362853480 0.490349650 0.617189200 0.489182540 0.564566220 0.316897660 0.455700230 0.581756630 0.404766130 0.641720270 0.641492810 0.556374640 0.683978990 0.625158220 0.473653920 0.612175090 0.624452700 0.306172870 0.557539510 0.580407470 0.577343160 0.540103570 0.536497150 0.477212100 0.536710220 0.625759360 0.483657490 0.592753230 0.826745820 0.453952720 0.595749850 0.781948190 0.556199420 0.561250340 0.752397660 0.468486930 0.644851090 0.752408680 0.289488430 0.689048930 0.803782690 0.500062300 0.645734650 0.417351800 0.335363830 0.674023470 0.401618890 0.487424200 0.527537240 0.289283090 0.395258770 0.561249850 0.364463850 0.282668030 0.527079250 0.416314290 0.565609920 0.547048710 0.297506470 0.568846040 0.605637600 0.433904590 0.659225850 0.626358760 0.357378120 0.657399140 0.628769690 0.269578850 0.279621930 0.613621250 0.220012590 0.364629440 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) 0.21661831 0.52656502 0.32811566 0.26881219 0.39599498 0.28052703 0.13858345 0.45531592 0.22965921 0.64905318 0.64081423 0.48426471 0.55525766 0.58216819 0.50302170 0.59359694 0.77605432 0.48318499 0.27046104 0.48939012 0.28652505 0.17000096 0.53505658 0.24755550 0.36137306 0.53912706 0.36231332 0.44689781 0.47239575 0.35143083 0.37603867 0.42107728 0.48748784 0.60862723 0.57717986 0.44167073 0.64217798 0.72668261 0.43820717 0.63503783 0.42245765 0.43317349 0.56940723 0.32181859 0.36248543 0.56452808 0.36710275 0.55857309 0.28299137 0.52080015 0.18749552 0.30940842 0.51149660 0.35805828 0.19454668 0.56181010 0.15398949 0.13457154 0.59550697 0.27566924 0.59889710 0.58558964 0.33500971 0.62718070 0.50078926 0.46027242 0.63800853 0.71502109 0.32809577 0.68925987 0.77037201 0.45369711 0.39453797 0.47393547 0.40210585 0.34696940 0.45913005 0.57373996 0.45966120 0.55839205 0.34175879 0.58880874 0.37051620 0.44973787 0.60031303 0.38623985 0.64429255 0.60387527 0.25883046 0.32405444 0.20524075 0.49810404 0.38695741 0.22483689 0.57737067 0.35206023 0.25783233 0.54273291 0.15772302 0.26354219 0.37293162 0.34623274 0.30050299 0.37697180 0.25367726 0.24203008 0.37936206 0.23560426 0.11200991 0.46172472 0.17983066 0.12294644 0.43798866 0.29192758 0.16062518 0.41503722 0.20624536 0.17580081 0.58430896 0.11036035 0.10610313 0.58251710 0.30169146 0.37757237 0.55876297 0.27271792 0.36128062 0.59761292 0.42456567 0.47521353 0.42930719 0.40992412 0.45018728 0.44542904 0.25891700 0.34427686 0.37076840 0.44874311 0.41592522 0.38750989 0.52672296 0.31557206 0.47609626 0.56222990 0.36285348 0.49034965 0.61718920 0.48918254 0.56456622 0.31689766 0.45570023 0.58175663 0.40476613 0.64172027 0.64149281 0.55637464 0.68397899 0.62515822 0.47365392 0.61217509 0.62445270 0.30617287 0.55753951 0.58040747 0.57734316 0.54010357 0.53649715 0.47721210 0.53671022 0.62575936 0.48365749 0.59275323 0.82674582 0.45395272 0.59574985 0.78194819 0.55619942 0.56125034 0.75239766 0.46848693 0.64485109 0.75240868 0.28948843 0.68904893 0.80378269 0.50006230 0.64573465 0.41735180 0.33536383 0.67402347 0.40161889 0.48742420 0.52753724 0.28928309 0.39525877 0.56124985 0.36446385 0.28266803 0.52707925 0.41631429 0.56560992 0.54704871 0.29750647 0.56884604 0.60563760 0.43390459 0.65922585 0.62635876 0.35737812 0.65739914 0.62876969 0.26957885 0.27962193 0.61362125 0.22001259 0.36462944 position of ions in cartesian coordinates (Angst): 6.49854930 10.53130040 4.92173490 8.06436570 7.91989960 4.20790545 4.15750350 9.10631840 3.44488815 19.47159540 12.81628460 7.26397065 16.65772980 11.64336380 7.54532550 17.80790820 15.52108640 7.24777485 8.11383120 9.78780240 4.29787575 5.10002880 10.70113160 3.71333250 10.84119180 10.78254120 5.43469980 13.40693430 9.44791500 5.27146245 11.28116010 8.42154560 7.31231760 18.25881690 11.54359720 6.62506095 19.26533940 14.53365220 6.57310755 19.05113490 8.44915300 6.49760235 17.08221690 6.43637180 5.43728145 16.93584240 7.34205500 8.37859635 8.48974110 10.41600300 2.81243280 9.28225260 10.22993200 5.37087420 5.83640040 11.23620200 2.30984235 4.03714620 11.91013940 4.13503860 17.96691300 11.71179280 5.02514565 18.81542100 10.01578520 6.90408630 19.14025590 14.30042180 4.92143655 20.67779610 15.40744020 6.80545665 11.83613910 9.47870940 6.03158775 10.40908200 9.18260100 8.60609940 13.78983600 11.16784100 5.12638185 17.66426220 7.41032400 6.74606805 18.00939090 7.72479700 9.66438825 18.11625810 5.17660920 4.86081660 6.15722250 9.96208080 5.80436115 6.74510670 11.54741340 5.28090345 7.73496990 10.85465820 2.36584530 7.90626570 7.45863240 5.19349110 9.01508970 7.53943600 3.80515890 7.26090240 7.58724120 3.53406390 3.36029730 9.23449440 2.69745990 3.68839320 8.75977320 4.37891370 4.81875540 8.30074440 3.09368040 5.27402430 11.68617920 1.65540525 3.18309390 11.65034200 4.52537190 11.32717110 11.17525940 4.09076880 10.83841860 11.95225840 6.36848505 14.25640590 8.58614380 6.14886180 13.50561840 8.90858080 3.88375500 10.32830580 7.41536800 6.73114665 12.47775660 7.75019780 7.90084440 9.46716180 9.52192520 8.43344850 10.88560440 9.80699300 9.25783800 14.67547620 11.29132440 4.75346490 13.67100690 11.63513260 6.07149195 19.25160810 12.82985620 8.34561960 20.51936970 12.50316440 7.10480880 18.36525270 12.48905400 4.59259305 16.72618530 11.60814940 8.66014740 16.20310710 10.72994300 7.15818150 16.10130660 12.51518720 7.25486235 17.78259690 16.53491640 6.80929080 17.87249550 15.63896380 8.34299130 16.83751020 15.04795320 7.02730395 19.34553270 15.04817360 4.34232645 20.67146790 16.07565380 7.50093450 19.37203950 8.34703600 5.03045745 20.22070410 8.03237780 7.31136300 15.82611720 5.78566180 5.92888155 16.83749550 7.28927700 4.24002045 15.81237750 8.32628580 8.48414880 16.41146130 5.95012940 8.53269060 18.16912800 8.67809180 9.88838775 18.79076280 7.14756240 9.86098710 18.86309070 5.39157700 4.19432895 18.40863750 4.40025180 5.46944160 -------------------------------------------------------------------------------------------------------- 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 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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 2402 Maximum index for augmentation-charges 1426 (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) : 0.1449104E+04 (-0.4423438E+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 = 14798.26077486 -Hartree energ DENC = -20313.65601420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08175271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03582922 eigenvalues EBANDS = -1105.46806575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.10422903 eV energy without entropy = 1449.06839981 energy(sigma->0) = 1449.09228595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218673E+04 (-0.1142180E+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 = 14798.26077486 -Hartree energ DENC = -20313.65601420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08175271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05819216 eigenvalues EBANDS = -2324.16328665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.43137106 eV energy without entropy = 230.37317890 energy(sigma->0) = 230.41197368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5982836E+03 (-0.5949252E+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 = 14798.26077486 -Hartree energ DENC = -20313.65601420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08175271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01806192 eigenvalues EBANDS = -2922.40675828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.85223080 eV energy without entropy = -367.87029273 energy(sigma->0) = -367.85825144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6528461E+02 (-0.6505443E+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 = 14798.26077486 -Hartree energ DENC = -20313.65601420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08175271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03201385 eigenvalues EBANDS = -2987.70531700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.13683759 eV energy without entropy = -433.16885144 energy(sigma->0) = -433.14750887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1426501E+01 (-0.1423500E+01) number of electron 184.0000064 magnetization augmentation part 8.2990437 magnetization Broyden mixing: rms(total) = 0.42714E+01 rms(broyden)= 0.42690E+01 rms(prec ) = 0.44319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -20313.65601420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08175271 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03259566 eigenvalues EBANDS = -2989.13239939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.56333817 eV energy without entropy = -434.59593384 energy(sigma->0) = -434.57420339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4604510E+02 (-0.1505885E+02) number of electron 184.0000054 magnetization augmentation part 6.3869725 magnetization Broyden mixing: rms(total) = 0.20864E+01 rms(broyden)= 0.20856E+01 rms(prec ) = 0.21243E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 1.1466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -20742.67610042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.42415123 PAW double counting = 10126.68067466 -9981.20427538 entropy T*S EENTRO = 0.02342821 eigenvalues EBANDS = -2534.26859690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51823813 eV energy without entropy = -388.54166635 energy(sigma->0) = -388.52604754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3460709E+01 (-0.1258352E+01) number of electron 184.0000054 magnetization augmentation part 6.1008029 magnetization Broyden mixing: rms(total) = 0.10428E+01 rms(broyden)= 0.10426E+01 rms(prec ) = 0.10679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -20883.94669234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.55056068 PAW double counting = 15016.12402498 -14871.35601352 entropy T*S EENTRO = 0.02794212 eigenvalues EBANDS = -2396.95983107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.05752869 eV energy without entropy = -385.08547081 energy(sigma->0) = -385.06684273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1442086E+01 (-0.2298408E+00) number of electron 184.0000055 magnetization augmentation part 6.1926478 magnetization Broyden mixing: rms(total) = 0.42577E+00 rms(broyden)= 0.42573E+00 rms(prec ) = 0.44443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 2.2915 1.0774 1.0774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -20958.09095009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56512166 PAW double counting = 17251.18296106 -17106.63462387 entropy T*S EENTRO = 0.01220767 eigenvalues EBANDS = -2325.15263922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61544234 eV energy without entropy = -383.62765001 energy(sigma->0) = -383.61951156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5760083E+00 (-0.6071136E-01) number of electron 184.0000055 magnetization augmentation part 6.1652452 magnetization Broyden mixing: rms(total) = 0.98243E-01 rms(broyden)= 0.98167E-01 rms(prec ) = 0.11956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.2691 1.0446 1.0446 1.2800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21042.76074969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.77916659 PAW double counting = 18945.61451694 -18801.37122678 entropy T*S EENTRO = 0.02720492 eigenvalues EBANDS = -2243.83082652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03943409 eV energy without entropy = -383.06663901 energy(sigma->0) = -383.04850240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5183405E-01 (-0.3328430E-01) number of electron 184.0000055 magnetization augmentation part 6.1541450 magnetization Broyden mixing: rms(total) = 0.10269E+00 rms(broyden)= 0.10252E+00 rms(prec ) = 0.11804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2075 2.2917 1.2300 0.9642 0.9642 0.5876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21066.09057931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31717235 PAW double counting = 18982.51370323 -18838.21852272 entropy T*S EENTRO = 0.03308429 eigenvalues EBANDS = -2221.04493832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98760003 eV energy without entropy = -383.02068432 energy(sigma->0) = -382.99862813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2173400E-01 (-0.1398635E-01) number of electron 184.0000054 magnetization augmentation part 6.1522643 magnetization Broyden mixing: rms(total) = 0.65997E-01 rms(broyden)= 0.65810E-01 rms(prec ) = 0.83506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 2.2146 1.5842 1.1014 1.1014 0.8109 0.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21070.85165128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41388889 PAW double counting = 18998.43468058 -18854.12532999 entropy T*S EENTRO = 0.03493369 eigenvalues EBANDS = -2216.37486838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96586603 eV energy without entropy = -383.00079972 energy(sigma->0) = -382.97751059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2682140E-01 (-0.9665207E-02) number of electron 184.0000055 magnetization augmentation part 6.1549068 magnetization Broyden mixing: rms(total) = 0.50870E-01 rms(broyden)= 0.50734E-01 rms(prec ) = 0.65009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 2.3665 2.3665 1.0608 1.0608 0.9867 0.9867 0.3381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21087.94266316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67928729 PAW double counting = 18993.23268080 -18848.86230701 entropy T*S EENTRO = 0.04135050 eigenvalues EBANDS = -2199.58987352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93904463 eV energy without entropy = -382.98039513 energy(sigma->0) = -382.95282813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1704603E-01 (-0.3181525E-02) number of electron 184.0000054 magnetization augmentation part 6.1526473 magnetization Broyden mixing: rms(total) = 0.48700E-01 rms(broyden)= 0.48632E-01 rms(prec ) = 0.57213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2015 2.4538 2.4538 1.0841 1.0841 0.9012 0.9012 0.3668 0.3668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21110.57696339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05761734 PAW double counting = 18990.04675233 -18845.62730112 entropy T*S EENTRO = 0.04055753 eigenvalues EBANDS = -2177.36514174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92199860 eV energy without entropy = -382.96255613 energy(sigma->0) = -382.93551777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2394060E-02 (-0.7314484E-03) number of electron 184.0000054 magnetization augmentation part 6.1506137 magnetization Broyden mixing: rms(total) = 0.24570E-01 rms(broyden)= 0.24520E-01 rms(prec ) = 0.34190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 2.6624 2.6624 1.1086 1.1086 0.8833 0.8822 0.8822 0.4163 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21114.27149650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10514561 PAW double counting = 18985.15883975 -18840.73246930 entropy T*S EENTRO = 0.03996025 eigenvalues EBANDS = -2173.72206480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91960454 eV energy without entropy = -382.95956479 energy(sigma->0) = -382.93292462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1934272E-02 (-0.4623493E-03) number of electron 184.0000054 magnetization augmentation part 6.1499351 magnetization Broyden mixing: rms(total) = 0.17669E-01 rms(broyden)= 0.17666E-01 rms(prec ) = 0.25391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 3.1591 2.5655 1.2219 1.2219 1.0254 1.0254 0.8794 0.8794 0.3762 0.3649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21124.72776911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22907902 PAW double counting = 18970.00277098 -18825.56026515 entropy T*S EENTRO = 0.03966893 eigenvalues EBANDS = -2163.40750393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92153881 eV energy without entropy = -382.96120774 energy(sigma->0) = -382.93476179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9591526E-02 (-0.7280415E-03) number of electron 184.0000054 magnetization augmentation part 6.1465143 magnetization Broyden mixing: rms(total) = 0.13106E-01 rms(broyden)= 0.13090E-01 rms(prec ) = 0.17900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 3.6098 2.5002 1.4175 1.4175 0.9750 0.9750 1.0148 0.8861 0.8861 0.3667 0.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21136.04268095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33926396 PAW double counting = 18949.72058457 -18805.27337936 entropy T*S EENTRO = 0.03874033 eigenvalues EBANDS = -2152.21613934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93113034 eV energy without entropy = -382.96987067 energy(sigma->0) = -382.94404378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1019731E-01 (-0.3998742E-03) number of electron 184.0000054 magnetization augmentation part 6.1472713 magnetization Broyden mixing: rms(total) = 0.12864E-01 rms(broyden)= 0.12843E-01 rms(prec ) = 0.15661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 4.0080 2.4469 2.0290 1.0988 1.0988 1.1423 1.1423 0.8647 0.8462 0.8462 0.3759 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21143.73319535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38490281 PAW double counting = 18936.51524628 -18792.06403636 entropy T*S EENTRO = 0.03847721 eigenvalues EBANDS = -2144.58520269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94132764 eV energy without entropy = -382.97980485 energy(sigma->0) = -382.95415338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8341957E-02 (-0.2159551E-03) number of electron 184.0000054 magnetization augmentation part 6.1472274 magnetization Broyden mixing: rms(total) = 0.71532E-02 rms(broyden)= 0.71347E-02 rms(prec ) = 0.89650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 5.1498 2.5471 2.2356 1.1320 1.1320 1.1029 1.0634 1.0634 0.8975 0.8975 0.7979 0.3606 0.3764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21148.58276982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41178123 PAW double counting = 18935.90264242 -18791.45200098 entropy T*S EENTRO = 0.03883149 eigenvalues EBANDS = -2139.77063439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94966960 eV energy without entropy = -382.98850109 energy(sigma->0) = -382.96261343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5360416E-02 (-0.5179455E-04) number of electron 184.0000054 magnetization augmentation part 6.1471495 magnetization Broyden mixing: rms(total) = 0.49267E-02 rms(broyden)= 0.49253E-02 rms(prec ) = 0.61725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 5.4919 2.5107 2.5107 1.1527 1.1527 1.1845 1.1845 0.8942 0.8942 0.9069 0.9386 0.9386 0.3604 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21151.87542538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42286781 PAW double counting = 18931.88592812 -18787.43187965 entropy T*S EENTRO = 0.03864968 eigenvalues EBANDS = -2136.49765105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95503002 eV energy without entropy = -382.99367969 energy(sigma->0) = -382.96791324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6394802E-02 (-0.4402790E-04) number of electron 184.0000054 magnetization augmentation part 6.1468721 magnetization Broyden mixing: rms(total) = 0.28400E-02 rms(broyden)= 0.28350E-02 rms(prec ) = 0.37615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 6.4486 2.8690 2.4653 1.4784 1.4784 1.0693 1.0693 1.1810 1.0090 1.0090 0.8205 0.8205 0.7616 0.3604 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21153.36002673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42495813 PAW double counting = 18937.87112318 -18793.41769565 entropy T*S EENTRO = 0.03875111 eigenvalues EBANDS = -2135.02101531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96142482 eV energy without entropy = -383.00017592 energy(sigma->0) = -382.97434185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5982551E-02 (-0.2811427E-04) number of electron 184.0000054 magnetization augmentation part 6.1468635 magnetization Broyden mixing: rms(total) = 0.14631E-02 rms(broyden)= 0.14624E-02 rms(prec ) = 0.20772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6180 7.1669 3.3994 2.2691 2.2691 1.1168 1.1168 1.2072 1.2072 1.0494 1.0494 0.8493 0.8493 0.8006 0.8006 0.3604 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21154.49910834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41724845 PAW double counting = 18942.06167130 -18797.60754236 entropy T*S EENTRO = 0.03874268 eigenvalues EBANDS = -2133.88089956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96740737 eV energy without entropy = -383.00615005 energy(sigma->0) = -382.98032160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3366473E-02 (-0.1875097E-04) number of electron 184.0000054 magnetization augmentation part 6.1469349 magnetization Broyden mixing: rms(total) = 0.15385E-02 rms(broyden)= 0.15371E-02 rms(prec ) = 0.18440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6423 7.4404 3.7748 2.3086 2.3086 1.3517 1.3517 1.0620 1.0620 1.0516 1.0516 0.9938 0.9938 0.8393 0.8393 0.7530 0.3604 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21154.91697384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41085454 PAW double counting = 18944.09247932 -18799.63768843 entropy T*S EENTRO = 0.03877936 eigenvalues EBANDS = -2133.46070524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97077384 eV energy without entropy = -383.00955320 energy(sigma->0) = -382.98370030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1683437E-02 (-0.7261776E-05) number of electron 184.0000054 magnetization augmentation part 6.1468366 magnetization Broyden mixing: rms(total) = 0.80365E-03 rms(broyden)= 0.80281E-03 rms(prec ) = 0.10060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6746 7.7187 4.0413 2.4364 2.4364 1.5086 1.5086 1.0876 1.0876 1.0564 1.0564 1.0708 1.0708 0.8427 0.8427 0.8508 0.7901 0.3604 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.04459588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40841823 PAW double counting = 18944.33278954 -18799.87824265 entropy T*S EENTRO = 0.03874639 eigenvalues EBANDS = -2133.33205337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97245728 eV energy without entropy = -383.01120367 energy(sigma->0) = -382.98537274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8656289E-03 (-0.4114532E-05) number of electron 184.0000054 magnetization augmentation part 6.1467518 magnetization Broyden mixing: rms(total) = 0.75325E-03 rms(broyden)= 0.75267E-03 rms(prec ) = 0.86900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7130 7.9048 4.6937 2.5846 2.5846 1.5044 1.5044 1.0645 1.0645 1.1850 1.1850 1.2212 1.0115 1.0115 0.8455 0.8455 0.8354 0.7648 0.3604 0.3767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.12857962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40753428 PAW double counting = 18943.53658246 -18799.08201745 entropy T*S EENTRO = 0.03873376 eigenvalues EBANDS = -2133.24805679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97332291 eV energy without entropy = -383.01205667 energy(sigma->0) = -382.98623416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4434477E-03 (-0.1324332E-05) number of electron 184.0000054 magnetization augmentation part 6.1467291 magnetization Broyden mixing: rms(total) = 0.40183E-03 rms(broyden)= 0.40129E-03 rms(prec ) = 0.48511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7584 8.4364 5.0770 2.7202 2.6478 1.5853 1.5853 1.0839 1.0839 1.3672 1.3672 1.1582 1.1582 0.3604 0.3767 0.8519 0.8519 0.9617 0.8726 0.8726 0.7489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.15982263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40680306 PAW double counting = 18943.49887134 -18799.04436825 entropy T*S EENTRO = 0.03872866 eigenvalues EBANDS = -2133.21645900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97376636 eV energy without entropy = -383.01249502 energy(sigma->0) = -382.98667591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2312481E-03 (-0.1181830E-05) number of electron 184.0000054 magnetization augmentation part 6.1467927 magnetization Broyden mixing: rms(total) = 0.28919E-03 rms(broyden)= 0.28869E-03 rms(prec ) = 0.33831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7479 8.4680 5.4045 2.8887 2.5513 1.5610 1.5610 1.3852 1.3852 1.0820 1.0820 1.1587 1.1587 0.3604 0.3767 1.0600 0.9837 0.9837 0.8402 0.8402 0.7877 0.7877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.17948176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40622637 PAW double counting = 18943.17050103 -18798.71592036 entropy T*S EENTRO = 0.03873515 eigenvalues EBANDS = -2133.19653849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97399761 eV energy without entropy = -383.01273276 energy(sigma->0) = -382.98690932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8144351E-04 (-0.2239191E-06) number of electron 184.0000054 magnetization augmentation part 6.1467811 magnetization Broyden mixing: rms(total) = 0.16028E-03 rms(broyden)= 0.16022E-03 rms(prec ) = 0.20627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7746 8.5319 5.6854 3.1928 2.5124 1.9700 1.3622 1.3622 1.5323 1.1021 1.1021 0.3604 0.3767 1.2453 1.2453 1.1163 1.1163 0.8453 0.8453 0.9316 0.9206 0.9206 0.7628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.18435949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40632336 PAW double counting = 18943.16219699 -18798.70769455 entropy T*S EENTRO = 0.03873362 eigenvalues EBANDS = -2133.19175945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97407905 eV energy without entropy = -383.01281267 energy(sigma->0) = -382.98699026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8624026E-04 (-0.4205163E-06) number of electron 184.0000054 magnetization augmentation part 6.1467712 magnetization Broyden mixing: rms(total) = 0.22479E-03 rms(broyden)= 0.22465E-03 rms(prec ) = 0.24230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7744 8.5853 5.9120 3.3588 2.4542 2.4542 1.5209 1.5209 1.1004 1.1004 1.1306 1.1306 1.2704 1.2704 0.3604 0.3767 1.0601 1.0601 0.8441 0.8441 0.9993 0.8502 0.8502 0.7570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.20229696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40653117 PAW double counting = 18943.04107260 -18798.58658925 entropy T*S EENTRO = 0.03873554 eigenvalues EBANDS = -2133.17409884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97416529 eV energy without entropy = -383.01290083 energy(sigma->0) = -382.98707714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2576755E-04 (-0.1105979E-06) number of electron 184.0000054 magnetization augmentation part 6.1467703 magnetization Broyden mixing: rms(total) = 0.14553E-03 rms(broyden)= 0.14545E-03 rms(prec ) = 0.15946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8170 8.6452 6.2627 3.7420 2.6246 2.6246 1.7949 1.7949 1.2899 1.2899 1.1140 1.1140 0.3604 0.3767 1.1447 1.1447 1.1644 1.1644 0.8476 0.8476 0.9671 0.8834 0.8834 0.7637 0.7637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.20829476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40652781 PAW double counting = 18943.05914651 -18798.60466181 entropy T*S EENTRO = 0.03873779 eigenvalues EBANDS = -2133.16812706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97419106 eV energy without entropy = -383.01292885 energy(sigma->0) = -382.98710365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2237488E-04 (-0.2377490E-06) number of electron 184.0000054 magnetization augmentation part 6.1467944 magnetization Broyden mixing: rms(total) = 0.19660E-03 rms(broyden)= 0.19645E-03 rms(prec ) = 0.20694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7788 8.6847 6.3628 3.9040 2.6041 2.6041 1.6846 1.6846 1.1942 1.1942 1.0242 1.0242 1.0501 1.0501 1.2418 1.2418 0.3604 0.3767 1.0150 1.0150 0.8420 0.8420 1.0160 0.7622 0.8454 0.8454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.21130112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40640871 PAW double counting = 18943.07817046 -18798.62365623 entropy T*S EENTRO = 0.03873778 eigenvalues EBANDS = -2133.16505350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97421343 eV energy without entropy = -383.01295121 energy(sigma->0) = -382.98712603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3394875E-05 (-0.4441798E-07) number of electron 184.0000054 magnetization augmentation part 6.1467944 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14798.26077486 -Hartree energ DENC = -21155.21445273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40648093 PAW double counting = 18943.09835053 -18798.64385684 entropy T*S EENTRO = 0.03873652 eigenvalues EBANDS = -2133.16195570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97421683 eV energy without entropy = -383.01295335 energy(sigma->0) = -382.98712900 -------------------------------------------------------------------------------------------------------- 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 -57.4718 2 -57.3394 3 -57.9048 4 -57.6984 5 -57.5267 6 -58.0927 7 -92.9504 8 -93.4208 9 -92.9490 10 -92.7793 11 -92.7724 12 -93.1604 13 -93.6473 14 -93.1999 15 -92.7857 16 -93.0035 17 -79.2761 18 -79.5785 19 -80.3722 20 -80.1834 21 -79.7215 22 -79.8729 23 -80.5384 24 -80.2431 25 -71.9301 26 -72.1977 27 -72.0863 28 -72.0165 29 -72.5270 30 -72.2760 31 -41.6053 32 -41.5060 33 -43.3272 34 -41.1380 35 -41.0970 36 -41.2014 37 -41.7135 38 -41.7506 39 -41.6785 40 -44.6629 41 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-------------------------------------------------------------------------------------------------------- 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 10.173 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.528 17.987 0.002 0.004 -0.001 -0.006 -0.014 0.004 0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005 0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002 -0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.422 -0.004 -0.006 8.434 -0.003 0.005 -18.639 0.005 -0.010 -0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.630 0.003 0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.616 total augmentation occupancy for first ion, spin component: 1 7.263 -3.079 0.101 0.198 -0.035 0.015 0.031 -0.006 -3.079 1.333 -0.076 -0.158 0.034 -0.008 -0.017 0.003 0.101 -0.076 1.589 -0.001 -0.006 0.137 -0.003 0.005 0.198 -0.158 -0.001 1.588 0.005 -0.003 0.131 -0.001 -0.035 0.034 -0.006 0.005 1.607 0.005 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0.359E-04 -.341E-04 0.340E+02 -.171E+01 -.294E+02 -.362E+02 0.365E+01 0.296E+02 0.234E+01 -.198E+01 -.206E+00 -.305E-05 0.121E-04 0.104E-04 0.170E+02 0.582E+02 -.250E+02 -.181E+02 -.609E+02 0.254E+02 0.113E+01 0.285E+01 -.316E+00 0.103E-04 0.247E-05 0.377E-06 -.277E+02 -.594E+02 -.565E+02 0.291E+02 0.679E+02 0.587E+02 -.117E+01 -.751E+01 -.183E+01 -.127E-04 -.811E-04 -.442E-05 -.779E+02 0.597E+02 -.459E+02 0.850E+02 -.649E+02 0.478E+02 -.612E+01 0.462E+01 -.162E+01 -.617E-04 0.529E-04 -.261E-04 -.707E+02 0.125E+02 0.647E+02 0.756E+02 -.111E+02 -.692E+02 -.507E+01 -.144E+01 0.466E+01 0.557E-05 0.442E-04 0.443E-05 -.355E+02 0.835E+02 -.312E+02 0.372E+02 -.885E+02 0.350E+02 -.190E+01 0.528E+01 -.403E+01 -.549E-05 0.408E-04 0.156E-04 ----------------------------------------------------------------------------------------------- 0.355E+02 -.502E+02 -.374E+02 0.135E-12 0.156E-12 0.853E-13 -.355E+02 0.502E+02 0.375E+02 0.206E-03 0.459E-03 -.389E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49855 10.53130 4.92173 0.010403 -0.005815 0.028780 8.06437 7.91990 4.20791 0.004162 0.082098 -0.003864 4.15750 9.10632 3.44489 -0.036328 0.001201 -0.014526 19.47160 12.81628 7.26397 -0.176488 -0.020651 -0.056943 16.65773 11.64336 7.54533 0.614672 -0.416603 0.637092 17.80791 15.52109 7.24777 0.061344 -0.005916 -0.013337 8.11383 9.78780 4.29788 -0.103790 -0.045918 -0.074858 5.10003 10.70113 3.71333 0.054250 -0.070996 0.056864 10.84119 10.78254 5.43470 -0.410858 -0.097203 -0.094652 13.40693 9.44791 5.27146 -0.075596 0.553452 0.287283 11.28116 8.42155 7.31232 -0.288073 -0.119751 0.071127 18.25882 11.54360 6.62506 0.319174 -0.095952 0.542318 19.26534 14.53365 6.57311 0.304238 0.208307 0.148322 19.05113 8.44915 6.49760 -0.106530 -0.248362 -0.401058 17.08222 6.43637 5.43728 -0.232205 -0.324880 -0.335860 16.93584 7.34206 8.37860 -0.172044 -0.071668 -0.644633 8.48974 10.41600 2.81243 -0.037821 0.001299 0.041443 9.28225 10.22993 5.37087 0.137692 0.106621 0.111547 5.83640 11.23620 2.30984 -0.095654 0.093030 -0.175817 4.03715 11.91014 4.13504 -0.331310 0.007714 0.116521 17.96691 11.71179 5.02515 -0.159232 -0.117510 -0.530837 18.81542 10.01579 6.90409 0.012365 0.149764 0.098810 19.14026 14.30042 4.92144 -0.013328 -0.105677 0.033788 20.67780 15.40744 6.80546 -0.231737 -0.181556 -0.244769 11.83614 9.47871 6.03159 0.176277 0.039302 -0.181035 10.40908 9.18260 8.60610 0.246202 0.009731 -0.091745 13.78984 11.16784 5.12638 -2.463526 -0.890140 2.399564 17.66426 7.41032 6.74607 0.257878 0.552224 0.982934 18.00939 7.72480 9.66439 -1.107433 -0.427076 -0.589864 18.11626 5.17661 4.86082 0.399682 -0.344931 0.077866 6.15722 9.96208 5.80436 -0.001268 0.013461 -0.020909 6.74511 11.54741 5.28090 -0.014960 -0.025577 -0.014638 7.73497 10.85466 2.36585 0.016614 -0.027641 0.011019 7.90627 7.45863 5.19349 -0.004510 0.000424 0.014255 9.01509 7.53944 3.80516 0.002988 -0.006115 -0.001198 7.26090 7.58724 3.53406 -0.011415 -0.038466 -0.011163 3.36030 9.23449 2.69746 -0.017697 -0.006431 -0.025747 3.68839 8.75977 4.37891 -0.005500 -0.004067 0.017377 4.81876 8.30074 3.09368 0.024074 0.005523 -0.009716 5.27402 11.68618 1.65541 0.085582 -0.060618 0.087478 3.18309 11.65034 4.52537 0.227552 0.067004 -0.104638 11.32717 11.17526 4.09077 -0.151314 0.011271 -0.064098 10.83842 11.95226 6.36849 0.030897 -0.052923 -0.022666 14.25641 8.58614 6.14886 0.143609 -0.007280 0.000649 13.50562 8.90858 3.88375 -0.137907 -0.049132 -0.040103 10.32831 7.41537 6.73115 0.115822 0.092629 0.113948 12.47776 7.75020 7.90084 -0.015573 0.048287 -0.048691 9.46716 9.52193 8.43345 -0.102937 -0.001287 -0.047209 10.88560 9.80699 9.25784 0.003190 -0.092758 -0.083077 14.67548 11.29132 4.75346 2.473156 0.899563 -0.921197 13.67101 11.63513 6.07149 0.559871 -0.444305 -1.353352 19.25161 12.82986 8.34562 0.293513 0.096260 0.056203 20.51937 12.50316 7.10481 -0.111634 0.057703 0.067814 18.36525 12.48905 4.59259 0.050298 0.174920 -0.003188 16.72619 11.60815 8.66015 0.011750 -0.119419 -0.628951 16.20311 10.72994 7.15818 -0.738717 -0.156390 0.198662 16.10131 12.51519 7.25486 -0.606159 0.548594 -0.218826 17.78260 16.53492 6.80929 0.035519 -0.113639 0.012130 17.87250 15.63896 8.34299 0.014584 -0.026049 -0.051904 16.83751 15.04795 7.02730 0.080402 -0.030107 -0.012968 19.34553 15.04817 4.34233 0.022370 0.106384 -0.063210 20.67147 16.07565 7.50093 0.013486 0.198197 0.166538 19.37204 8.34704 5.03046 0.016147 -0.018697 0.156668 20.22070 8.03238 7.31136 0.060531 -0.132130 0.057625 15.82612 5.78566 5.92888 0.078019 0.068287 -0.018205 16.83750 7.28928 4.24002 -0.016644 0.015241 0.003341 15.81238 8.32629 8.48415 0.106836 -0.043380 0.008223 16.41146 5.95013 8.53269 0.077374 0.058471 0.062572 18.16913 8.67809 9.88839 0.253833 1.050080 0.336567 18.79076 7.14756 9.86099 0.978867 -0.613766 0.299626 18.86309 5.39158 4.19433 -0.213736 -0.006424 0.150934 18.40864 4.40025 5.46944 -0.183297 0.350162 -0.236438 ----------------------------------------------------------------------------------- total drift: -0.003894 -0.015035 0.017312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9742168263 eV energy without entropy= -383.0129533473 energy(sigma->0) = -382.98712900 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.496 0.013 2.180 5 0.673 1.522 0.018 2.212 6 0.671 1.497 0.017 2.184 7 0.667 0.962 0.335 1.964 8 0.673 0.963 0.321 1.958 9 0.679 0.962 0.267 1.908 10 0.683 0.976 0.226 1.885 11 0.677 0.974 0.232 1.883 12 0.670 0.979 0.350 1.998 13 0.671 0.952 0.312 1.935 14 0.673 0.963 0.275 1.910 15 0.679 0.986 0.242 1.907 16 0.679 0.971 0.228 1.878 17 1.244 2.948 0.010 4.202 18 1.237 2.971 0.005 4.213 19 1.242 2.952 0.010 4.204 20 1.245 2.942 0.010 4.198 21 1.242 2.963 0.010 4.215 22 1.234 2.982 0.004 4.220 23 1.242 2.955 0.010 4.206 24 1.246 2.942 0.011 4.198 25 0.973 2.199 0.006 3.178 26 0.964 2.227 0.014 3.206 27 0.979 2.210 0.016 3.204 28 0.975 2.187 0.006 3.168 29 0.964 2.267 0.015 3.246 30 0.964 2.223 0.014 3.200 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.153 0.006 0.000 0.159 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.151 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.160 0.004 0.000 0.165 50 0.175 0.005 0.000 0.181 51 0.151 0.003 0.000 0.155 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.150 0.006 0.000 0.156 55 0.158 0.002 0.000 0.160 56 0.163 0.002 0.000 0.165 57 0.167 0.002 0.000 0.170 58 0.160 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.157 0.006 0.000 0.163 63 0.151 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.167 0.004 0.000 0.172 70 0.168 0.004 0.000 0.173 71 0.159 0.004 0.000 0.163 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.14 55.78 3.03 91.95 total amount of memory used by VASP MPI-rank0 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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): 697.492 User time (sec): 611.052 System time (sec): 86.441 Elapsed time (sec): 699.719 Maximum memory used (kb): 1292448. Average memory used (kb): N/A Minor page faults: 362296 Major page faults: 0 Voluntary context switches: 12505