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 10:11:12 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 0.526 0.329- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.231- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.651 0.641 0.483- 52 1.10 53 1.11 12 1.86 13 1.87 5 0.560 0.581 0.512- 56 1.09 57 1.10 55 1.11 12 1.85 6 0.593 0.776 0.481- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.171 0.535 0.249- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.361 0.539 0.363- 42 1.47 43 1.50 18 1.64 25 1.75 10 0.445 0.472 0.348- 44 1.47 45 1.53 27 1.73 25 1.74 11 0.376 0.420 0.488- 46 1.49 47 1.49 26 1.74 25 1.74 12 0.611 0.578 0.443- 21 1.64 22 1.64 5 1.85 4 1.86 13 0.642 0.727 0.437- 24 1.67 23 1.68 4 1.87 6 1.89 14 0.635 0.422 0.431- 63 1.48 64 1.49 22 1.65 28 1.74 15 0.568 0.322 0.360- 66 1.47 65 1.49 30 1.74 28 1.79 16 0.564 0.367 0.557- 68 1.49 67 1.51 29 1.70 28 1.76 17 0.284 0.519 0.188- 33 0.98 7 1.65 18 0.309 0.513 0.360- 9 1.64 7 1.65 19 0.195 0.562 0.156- 40 0.97 8 1.68 20 0.135 0.595 0.278- 41 0.97 8 1.67 21 0.596 0.587 0.338- 54 0.97 12 1.64 22 0.629 0.501 0.459- 12 1.64 14 1.65 23 0.638 0.715 0.326- 61 0.97 13 1.68 24 0.689 0.773 0.451- 62 0.98 13 1.67 25 0.394 0.472 0.401- 10 1.74 11 1.74 9 1.75 26 0.348 0.459 0.575- 49 1.02 48 1.02 11 1.74 27 0.454 0.556 0.331- 50 1.00 51 1.02 10 1.73 28 0.588 0.372 0.450- 14 1.74 16 1.76 15 1.79 29 0.599 0.386 0.642- 69 1.03 70 1.03 16 1.70 30 0.603 0.259 0.322- 72 1.02 71 1.02 15 1.74 31 0.206 0.498 0.388- 1 1.10 32 0.226 0.577 0.353- 1 1.11 33 0.259 0.542 0.159- 17 0.98 34 0.264 0.373 0.348- 2 1.10 35 0.301 0.377 0.256- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.462 0.181- 3 1.10 38 0.124 0.438 0.293- 3 1.10 39 0.161 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.107 0.582 0.304- 20 0.97 42 0.377 0.559 0.274- 9 1.47 43 0.363 0.597 0.426- 9 1.50 44 0.476 0.435 0.406- 10 1.47 45 0.448 0.438 0.257- 10 1.53 46 0.345 0.370 0.452- 11 1.49 47 0.417 0.388 0.528- 11 1.49 48 0.316 0.476 0.564- 26 1.02 49 0.364 0.490 0.619- 26 1.02 50 0.486 0.565 0.316- 27 1.00 51 0.444 0.585 0.384- 27 1.02 52 0.644 0.643 0.555- 4 1.10 53 0.687 0.629 0.475- 4 1.11 54 0.610 0.624 0.307- 21 0.97 55 0.563 0.586 0.585- 5 1.11 56 0.545 0.533 0.494- 5 1.09 57 0.537 0.622 0.488- 5 1.10 58 0.592 0.827 0.452- 6 1.10 59 0.595 0.782 0.554- 6 1.10 60 0.561 0.752 0.467- 6 1.10 61 0.644 0.753 0.287- 23 0.97 62 0.688 0.806 0.499- 24 0.98 63 0.645 0.417 0.334- 14 1.48 64 0.674 0.400 0.486- 14 1.49 65 0.527 0.290 0.394- 15 1.49 66 0.560 0.365 0.282- 15 1.47 67 0.526 0.416 0.565- 16 1.51 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.659- 29 1.03 70 0.626 0.357 0.657- 29 1.03 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.220 0.362- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.217351150 0.526388690 0.329231640 0.269793270 0.395766190 0.282413460 0.139510400 0.455097960 0.230954700 0.651273060 0.641372390 0.482911170 0.559557160 0.581299440 0.511717810 0.593012760 0.775813810 0.481135010 0.271166920 0.489196110 0.287949580 0.170867550 0.534797680 0.249031850 0.361002290 0.538656320 0.362892310 0.445157800 0.471660310 0.347617030 0.376470010 0.420376660 0.487922240 0.610660680 0.577824830 0.443220500 0.642499930 0.727299140 0.436663290 0.634742750 0.422335830 0.430893360 0.567973230 0.322044350 0.359942740 0.563904170 0.366677550 0.556549150 0.283632440 0.519349470 0.188285030 0.309337120 0.512683330 0.360252290 0.195351040 0.562294630 0.155513280 0.135123230 0.595061610 0.277995040 0.596194280 0.586812540 0.338377990 0.629016930 0.501331880 0.459458320 0.637833490 0.715313490 0.326402500 0.688528400 0.773299800 0.450611740 0.393705230 0.472418080 0.401218430 0.348041980 0.458834900 0.574762590 0.453669490 0.556110860 0.331381490 0.588226610 0.371995730 0.450082700 0.598710760 0.385794310 0.642087260 0.603051470 0.258807920 0.322428900 0.206266810 0.498053230 0.388324090 0.225951820 0.577061650 0.353028050 0.258843930 0.542419970 0.158793120 0.264466840 0.372524580 0.348088570 0.301479580 0.376526280 0.255588700 0.243027030 0.378941750 0.237367370 0.112973910 0.461641410 0.181195380 0.123893520 0.438068750 0.293353610 0.161435210 0.414644470 0.207682410 0.176616300 0.584346090 0.111995820 0.107043420 0.581515020 0.303739710 0.377028260 0.558535000 0.273807360 0.362507750 0.596809380 0.425955290 0.476183050 0.435271110 0.405739790 0.448318930 0.437788930 0.256670060 0.344940710 0.369652280 0.452382000 0.416525900 0.387721240 0.527967110 0.316410390 0.475865710 0.564012690 0.363521830 0.490098740 0.618555440 0.485617130 0.565414330 0.315787710 0.444204760 0.584996820 0.384276360 0.643971640 0.642984150 0.554921710 0.687069520 0.629256140 0.474521070 0.609843600 0.623804350 0.306532310 0.563489630 0.585595290 0.584786500 0.545162560 0.533010410 0.494288030 0.537399520 0.621518000 0.488118730 0.591901890 0.826546240 0.452075070 0.594997360 0.782042370 0.554111990 0.560526440 0.752457400 0.466671660 0.643921070 0.752733390 0.286867290 0.688246730 0.805571820 0.499378430 0.644779120 0.416896020 0.334273240 0.673521690 0.400356740 0.485945830 0.526694010 0.289522510 0.393790940 0.560307620 0.364571430 0.281609960 0.526135870 0.416362420 0.565269900 0.546262380 0.297589930 0.567423940 0.604861510 0.434848660 0.658648720 0.626341780 0.357292470 0.656677300 0.627421990 0.269753410 0.277647160 0.612199360 0.219977340 0.362033900 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) 0.21735115 0.52638869 0.32923164 0.26979327 0.39576619 0.28241346 0.13951040 0.45509796 0.23095470 0.65127306 0.64137239 0.48291117 0.55955716 0.58129944 0.51171781 0.59301276 0.77581381 0.48113501 0.27116692 0.48919611 0.28794958 0.17086755 0.53479768 0.24903185 0.36100229 0.53865632 0.36289231 0.44515780 0.47166031 0.34761703 0.37647001 0.42037666 0.48792224 0.61066068 0.57782483 0.44322050 0.64249993 0.72729914 0.43666329 0.63474275 0.42233583 0.43089336 0.56797323 0.32204435 0.35994274 0.56390417 0.36667755 0.55654915 0.28363244 0.51934947 0.18828503 0.30933712 0.51268333 0.36025229 0.19535104 0.56229463 0.15551328 0.13512323 0.59506161 0.27799504 0.59619428 0.58681254 0.33837799 0.62901693 0.50133188 0.45945832 0.63783349 0.71531349 0.32640250 0.68852840 0.77329980 0.45061174 0.39370523 0.47241808 0.40121843 0.34804198 0.45883490 0.57476259 0.45366949 0.55611086 0.33138149 0.58822661 0.37199573 0.45008270 0.59871076 0.38579431 0.64208726 0.60305147 0.25880792 0.32242890 0.20626681 0.49805323 0.38832409 0.22595182 0.57706165 0.35302805 0.25884393 0.54241997 0.15879312 0.26446684 0.37252458 0.34808857 0.30147958 0.37652628 0.25558870 0.24302703 0.37894175 0.23736737 0.11297391 0.46164141 0.18119538 0.12389352 0.43806875 0.29335361 0.16143521 0.41464447 0.20768241 0.17661630 0.58434609 0.11199582 0.10704342 0.58151502 0.30373971 0.37702826 0.55853500 0.27380736 0.36250775 0.59680938 0.42595529 0.47618305 0.43527111 0.40573979 0.44831893 0.43778893 0.25667006 0.34494071 0.36965228 0.45238200 0.41652590 0.38772124 0.52796711 0.31641039 0.47586571 0.56401269 0.36352183 0.49009874 0.61855544 0.48561713 0.56541433 0.31578771 0.44420476 0.58499682 0.38427636 0.64397164 0.64298415 0.55492171 0.68706952 0.62925614 0.47452107 0.60984360 0.62380435 0.30653231 0.56348963 0.58559529 0.58478650 0.54516256 0.53301041 0.49428803 0.53739952 0.62151800 0.48811873 0.59190189 0.82654624 0.45207507 0.59499736 0.78204237 0.55411199 0.56052644 0.75245740 0.46667166 0.64392107 0.75273339 0.28686729 0.68824673 0.80557182 0.49937843 0.64477912 0.41689602 0.33427324 0.67352169 0.40035674 0.48594583 0.52669401 0.28952251 0.39379094 0.56030762 0.36457143 0.28160996 0.52613587 0.41636242 0.56526990 0.54626238 0.29758993 0.56742394 0.60486151 0.43484866 0.65864872 0.62634178 0.35729247 0.65667730 0.62742199 0.26975341 0.27764716 0.61219936 0.21997734 0.36203390 position of ions in cartesian coordinates (Angst): 6.52053450 10.52777380 4.93847460 8.09379810 7.91532380 4.23620190 4.18531200 9.10195920 3.46432050 19.53819180 12.82744780 7.24366755 16.78671480 11.62598880 7.67576715 17.79038280 15.51627620 7.21702515 8.13500760 9.78392220 4.31924370 5.12602650 10.69595360 3.73547775 10.83006870 10.77312640 5.44338465 13.35473400 9.43320620 5.21425545 11.29410030 8.40753320 7.31883360 18.31982040 11.55649660 6.64830750 19.27499790 14.54598280 6.54994935 19.04228250 8.44671660 6.46340040 17.03919690 6.44088700 5.39914110 16.91712510 7.33355100 8.34823725 8.50897320 10.38698940 2.82427545 9.28011360 10.25366660 5.40378435 5.86053120 11.24589260 2.33269920 4.05369690 11.90123220 4.16992560 17.88582840 11.73625080 5.07566985 18.87050790 10.02663760 6.89187480 19.13500470 14.30626980 4.89603750 20.65585200 15.46599600 6.75917610 11.81115690 9.44836160 6.01827645 10.44125940 9.17669800 8.62143885 13.61008470 11.12221720 4.97072235 17.64679830 7.43991460 6.75124050 17.96132280 7.71588620 9.63130890 18.09154410 5.17615840 4.83643350 6.18800430 9.96106460 5.82486135 6.77855460 11.54123300 5.29542075 7.76531790 10.84839940 2.38189680 7.93400520 7.45049160 5.22132855 9.04438740 7.53052560 3.83383050 7.29081090 7.57883500 3.56051055 3.38921730 9.23282820 2.71793070 3.71680560 8.76137500 4.40030415 4.84305630 8.29288940 3.11523615 5.29848900 11.68692180 1.67993730 3.21130260 11.63030040 4.55609565 11.31084780 11.17070000 4.10711040 10.87523250 11.93618760 6.38932935 14.28549150 8.70542220 6.08609685 13.44956790 8.75577860 3.85005090 10.34822130 7.39304560 6.78573000 12.49577700 7.75442480 7.91950665 9.49231170 9.51731420 8.46019035 10.90565490 9.80197480 9.27833160 14.56851390 11.30828660 4.73681565 13.32614280 11.69993640 5.76414540 19.31914920 12.85968300 8.32382565 20.61208560 12.58512280 7.11781605 18.29530800 12.47608700 4.59798465 16.90468890 11.71190580 8.77179750 16.35487680 10.66020820 7.41432045 16.12198560 12.43036000 7.32178095 17.75705670 16.53092480 6.78112605 17.84992080 15.64084740 8.31167985 16.81579320 15.04914800 7.00007490 19.31763210 15.05466780 4.30300935 20.64740190 16.11143640 7.49067645 19.34337360 8.33792040 5.01409860 20.20565070 8.00713480 7.28918745 15.80082030 5.79045020 5.90686410 16.80922860 7.29142860 4.22414940 15.78407610 8.32724840 8.47904850 16.38787140 5.95179860 8.51135910 18.14584530 8.69697320 9.87973080 18.79025340 7.14584940 9.85015950 18.82265970 5.39506820 4.16470740 18.36598080 4.39954680 5.43050850 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2394 Maximum index for augmentation-charges 1425 (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) : 0.1447969E+04 (-0.4424050E+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 = 14793.67747427 -Hartree energ DENC = -20309.16058939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13397812 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03841898 eigenvalues EBANDS = -1106.57047645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.96875773 eV energy without entropy = 1447.93033874 energy(sigma->0) = 1447.95595140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1216557E+04 (-0.1139786E+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 = 14793.67747427 -Hartree energ DENC = -20309.16058939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13397812 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05079722 eigenvalues EBANDS = -2323.14014915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.41146326 eV energy without entropy = 231.36066604 energy(sigma->0) = 231.39453085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5988284E+03 (-0.5954241E+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 = 14793.67747427 -Hartree energ DENC = -20309.16058939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13397812 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01749726 eigenvalues EBANDS = -2921.93525378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.41694133 eV energy without entropy = -367.43443860 energy(sigma->0) = -367.42277375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6556306E+02 (-0.6530773E+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 = 14793.67747427 -Hartree energ DENC = -20309.16058939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13397812 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02373832 eigenvalues EBANDS = -2987.50455091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.97999740 eV energy without entropy = -433.00373572 energy(sigma->0) = -432.98791017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1428134E+01 (-0.1425918E+01) number of electron 183.9999939 magnetization augmentation part 8.2923722 magnetization Broyden mixing: rms(total) = 0.42767E+01 rms(broyden)= 0.42742E+01 rms(prec ) = 0.44371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -20309.16058939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13397812 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02378332 eigenvalues EBANDS = -2988.93273012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.40813160 eV energy without entropy = -434.43191493 energy(sigma->0) = -434.41605938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4601132E+02 (-0.1517104E+02) number of electron 183.9999952 magnetization augmentation part 6.3798873 magnetization Broyden mixing: rms(total) = 0.20926E+01 rms(broyden)= 0.20918E+01 rms(prec ) = 0.21305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 1.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -20739.12077846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.46701624 PAW double counting = 10146.85503952 -10001.38700115 entropy T*S EENTRO = 0.03051251 eigenvalues EBANDS = -2533.16077774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.39680921 eV energy without entropy = -388.42732172 energy(sigma->0) = -388.40698005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3457291E+01 (-0.1273233E+01) number of electron 183.9999953 magnetization augmentation part 6.0945499 magnetization Broyden mixing: rms(total) = 0.10437E+01 rms(broyden)= 0.10435E+01 rms(prec ) = 0.10689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 1.2848 1.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -20880.34214182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57474397 PAW double counting = 15068.04248878 -14923.27956288 entropy T*S EENTRO = 0.02322468 eigenvalues EBANDS = -2395.87745040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.93951780 eV energy without entropy = -384.96274247 energy(sigma->0) = -384.94725935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1466488E+01 (-0.2060966E+00) number of electron 183.9999951 magnetization augmentation part 6.1848782 magnetization Broyden mixing: rms(total) = 0.43040E+00 rms(broyden)= 0.43035E+00 rms(prec ) = 0.44938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.2778 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -20954.75613189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.59724950 PAW double counting = 17317.20940857 -17172.66587119 entropy T*S EENTRO = 0.02845950 eigenvalues EBANDS = -2323.80532396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47302960 eV energy without entropy = -383.50148910 energy(sigma->0) = -383.48251610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5703388E+00 (-0.8024703E-01) number of electron 183.9999952 magnetization augmentation part 6.1625682 magnetization Broyden mixing: rms(total) = 0.10516E+00 rms(broyden)= 0.10502E+00 rms(prec ) = 0.12531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.3186 1.0566 1.0566 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21038.90893172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.76100532 PAW double counting = 19009.47140035 -18865.22548549 entropy T*S EENTRO = 0.04413648 eigenvalues EBANDS = -2242.96399565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90269084 eV energy without entropy = -382.94682732 energy(sigma->0) = -382.91740300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5823507E-01 (-0.1236651E-01) number of electron 183.9999952 magnetization augmentation part 6.1489586 magnetization Broyden mixing: rms(total) = 0.79986E-01 rms(broyden)= 0.79876E-01 rms(prec ) = 0.97524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 2.2361 1.4366 1.0536 1.0536 0.6121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21057.85657120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29477722 PAW double counting = 19093.74077662 -18949.47445204 entropy T*S EENTRO = 0.04366123 eigenvalues EBANDS = -2224.51182747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84445578 eV energy without entropy = -382.88811700 energy(sigma->0) = -382.85900952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2708961E-01 (-0.8989242E-02) number of electron 183.9999952 magnetization augmentation part 6.1480996 magnetization Broyden mixing: rms(total) = 0.63807E-01 rms(broyden)= 0.63688E-01 rms(prec ) = 0.79859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 2.2362 2.2362 1.1545 1.1545 0.9500 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21073.68068072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54209086 PAW double counting = 19076.94723822 -18932.61737047 entropy T*S EENTRO = 0.05141448 eigenvalues EBANDS = -2208.97923842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81736617 eV energy without entropy = -382.86878065 energy(sigma->0) = -382.83450433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2682209E-01 (-0.1300915E-01) number of electron 183.9999952 magnetization augmentation part 6.1449025 magnetization Broyden mixing: rms(total) = 0.68616E-01 rms(broyden)= 0.68385E-01 rms(prec ) = 0.80698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.4721 2.4721 1.1245 1.1245 0.9433 0.7775 0.3740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21097.01102823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93423238 PAW double counting = 19080.03023615 -18935.62895356 entropy T*S EENTRO = 0.04975082 eigenvalues EBANDS = -2186.08396151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79054408 eV energy without entropy = -382.84029490 energy(sigma->0) = -382.80712769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1198876E-01 (-0.6770578E-02) number of electron 183.9999952 magnetization augmentation part 6.1454801 magnetization Broyden mixing: rms(total) = 0.22915E-01 rms(broyden)= 0.22741E-01 rms(prec ) = 0.33571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 2.6327 2.6327 1.0853 1.0853 0.9919 0.9919 0.6035 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21108.97377223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12828220 PAW double counting = 19072.92663591 -18928.50731724 entropy T*S EENTRO = 0.05252896 eigenvalues EBANDS = -2174.32409278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77855532 eV energy without entropy = -382.83108428 energy(sigma->0) = -382.79606497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3203265E-02 (-0.8760498E-03) number of electron 183.9999952 magnetization augmentation part 6.1410144 magnetization Broyden mixing: rms(total) = 0.21396E-01 rms(broyden)= 0.21353E-01 rms(prec ) = 0.28921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 2.8858 2.6536 1.1732 1.1732 1.0134 1.0134 0.7858 0.4813 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21119.35775952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25845533 PAW double counting = 19053.09498903 -18908.66467618 entropy T*S EENTRO = 0.05085778 eigenvalues EBANDS = -2164.08280489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78175858 eV energy without entropy = -382.83261637 energy(sigma->0) = -382.79871118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4794310E-02 (-0.3352793E-03) number of electron 183.9999952 magnetization augmentation part 6.1406644 magnetization Broyden mixing: rms(total) = 0.13694E-01 rms(broyden)= 0.13680E-01 rms(prec ) = 0.20038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 3.3463 2.4848 1.6211 1.1911 1.1911 0.9824 0.9824 0.9003 0.4902 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21127.31861345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33589582 PAW double counting = 19036.98489355 -18892.54540600 entropy T*S EENTRO = 0.05053851 eigenvalues EBANDS = -2156.21304119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78655289 eV energy without entropy = -382.83709140 energy(sigma->0) = -382.80339906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1201316E-01 (-0.4584015E-03) number of electron 183.9999952 magnetization augmentation part 6.1410860 magnetization Broyden mixing: rms(total) = 0.14573E-01 rms(broyden)= 0.14546E-01 rms(prec ) = 0.18175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 3.9600 2.4969 1.7260 1.2136 0.9575 0.9575 0.9852 0.9852 0.9544 0.5020 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21137.30297242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41914186 PAW double counting = 19026.83142628 -18882.38774786 entropy T*S EENTRO = 0.05224032 eigenvalues EBANDS = -2146.32983412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79856606 eV energy without entropy = -382.85080638 energy(sigma->0) = -382.81597950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6115820E-02 (-0.3696893E-03) number of electron 183.9999952 magnetization augmentation part 6.1405175 magnetization Broyden mixing: rms(total) = 0.12798E-01 rms(broyden)= 0.12743E-01 rms(prec ) = 0.15524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 4.1030 2.4992 1.8415 1.4579 1.1004 1.1004 0.9467 0.8309 0.8309 0.3701 0.5596 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21142.48987275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44574452 PAW double counting = 19015.07243333 -18870.62320916 entropy T*S EENTRO = 0.04944225 eigenvalues EBANDS = -2141.17839994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80468188 eV energy without entropy = -382.85412412 energy(sigma->0) = -382.82116263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6281220E-02 (-0.9938073E-04) number of electron 183.9999952 magnetization augmentation part 6.1410155 magnetization Broyden mixing: rms(total) = 0.61462E-02 rms(broyden)= 0.61341E-02 rms(prec ) = 0.81560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 4.9652 2.3623 2.3623 1.2830 1.2830 1.0057 1.0057 1.0715 0.8429 0.6214 0.6214 0.3698 0.4962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21144.78971337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45124351 PAW double counting = 19016.62167289 -18872.17290582 entropy T*S EENTRO = 0.05064547 eigenvalues EBANDS = -2138.89108564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81096310 eV energy without entropy = -382.86160856 energy(sigma->0) = -382.82784492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6571512E-02 (-0.5564197E-04) number of electron 183.9999952 magnetization augmentation part 6.1405946 magnetization Broyden mixing: rms(total) = 0.33857E-02 rms(broyden)= 0.33758E-02 rms(prec ) = 0.48162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 6.0398 2.8280 2.4142 1.3558 1.3223 1.3223 1.0686 1.0686 0.8054 0.8054 0.6706 0.3699 0.5311 0.4914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21148.21077049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46991053 PAW double counting = 19019.55273746 -18875.10364795 entropy T*S EENTRO = 0.05058058 eigenvalues EBANDS = -2135.49552461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81753461 eV energy without entropy = -382.86811519 energy(sigma->0) = -382.83439480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7191605E-02 (-0.4552547E-04) number of electron 183.9999952 magnetization augmentation part 6.1403592 magnetization Broyden mixing: rms(total) = 0.32105E-02 rms(broyden)= 0.32032E-02 rms(prec ) = 0.39502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 6.4714 2.9752 2.4414 1.7707 1.2070 1.2070 1.1046 1.1046 0.9020 0.9020 0.7703 0.7703 0.3700 0.5085 0.4799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21150.26003305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46677728 PAW double counting = 19022.97707652 -18878.52790509 entropy T*S EENTRO = 0.05102061 eigenvalues EBANDS = -2133.45084236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82472621 eV energy without entropy = -382.87574682 energy(sigma->0) = -382.84173308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4284569E-02 (-0.2184086E-04) number of electron 183.9999952 magnetization augmentation part 6.1406257 magnetization Broyden mixing: rms(total) = 0.22566E-02 rms(broyden)= 0.22552E-02 rms(prec ) = 0.27840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6180 7.1156 3.5847 2.3889 1.9906 1.7030 1.1593 1.1593 1.0933 1.0933 0.9415 0.7871 0.7871 0.7040 0.3699 0.5220 0.4880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21150.81054071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45906576 PAW double counting = 19025.61685100 -18881.16653211 entropy T*S EENTRO = 0.05104435 eigenvalues EBANDS = -2132.89807893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82901078 eV energy without entropy = -382.88005513 energy(sigma->0) = -382.84602557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3829832E-02 (-0.2340178E-04) number of electron 183.9999952 magnetization augmentation part 6.1405756 magnetization Broyden mixing: rms(total) = 0.12809E-02 rms(broyden)= 0.12797E-02 rms(prec ) = 0.15515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6384 7.5122 3.7476 2.3990 2.3990 1.6363 1.0321 1.0321 1.2414 1.0996 1.0996 0.9768 0.7817 0.7817 0.7399 0.3699 0.5162 0.4871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.24696132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45189659 PAW double counting = 19028.29797007 -18883.84760796 entropy T*S EENTRO = 0.05095384 eigenvalues EBANDS = -2132.45827170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83284062 eV energy without entropy = -382.88379445 energy(sigma->0) = -382.84982523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1010111E-02 (-0.3368920E-05) number of electron 183.9999952 magnetization augmentation part 6.1404667 magnetization Broyden mixing: rms(total) = 0.90023E-03 rms(broyden)= 0.89745E-03 rms(prec ) = 0.10859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6854 7.8813 4.2487 2.5345 2.5345 1.4797 1.4797 1.1819 1.1819 1.1055 1.1055 0.9428 0.9428 0.7850 0.7850 0.7749 0.3699 0.5165 0.4868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.36629959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45055681 PAW double counting = 19027.88597002 -18883.43540100 entropy T*S EENTRO = 0.05083562 eigenvalues EBANDS = -2132.33869246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83385073 eV energy without entropy = -382.88468635 energy(sigma->0) = -382.85079593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8860787E-03 (-0.4499927E-05) number of electron 183.9999952 magnetization augmentation part 6.1403174 magnetization Broyden mixing: rms(total) = 0.67337E-03 rms(broyden)= 0.67266E-03 rms(prec ) = 0.78280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 7.8953 4.4781 2.4818 2.4818 1.5341 1.5341 1.1818 1.1818 1.2636 1.1253 1.1253 0.7813 0.7813 0.8842 0.8842 0.7515 0.3699 0.5168 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.43273406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44938282 PAW double counting = 19028.11396815 -18883.66363663 entropy T*S EENTRO = 0.05080860 eigenvalues EBANDS = -2132.27170556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83473681 eV energy without entropy = -382.88554540 energy(sigma->0) = -382.85167301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2320764E-03 (-0.4371949E-06) number of electron 183.9999952 magnetization augmentation part 6.1403368 magnetization Broyden mixing: rms(total) = 0.36471E-03 rms(broyden)= 0.36426E-03 rms(prec ) = 0.46280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7356 8.3167 4.9162 2.7350 2.7350 1.7924 1.7924 1.2371 1.2371 1.0769 1.0769 1.0918 1.0918 1.0306 0.7858 0.7858 0.8450 0.7912 0.3699 0.5166 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.45303924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44905508 PAW double counting = 19028.08149933 -18883.63126706 entropy T*S EENTRO = 0.05084503 eigenvalues EBANDS = -2132.25124189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83496888 eV energy without entropy = -382.88581391 energy(sigma->0) = -382.85191722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3350644E-03 (-0.1620042E-05) number of electron 183.9999952 magnetization augmentation part 6.1404010 magnetization Broyden mixing: rms(total) = 0.37343E-03 rms(broyden)= 0.37307E-03 rms(prec ) = 0.42372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7242 8.3839 5.3859 2.8916 2.5583 1.8972 1.8972 1.1569 1.1569 1.0955 1.0955 1.1280 1.1280 0.7863 0.7863 0.9696 0.8840 0.8840 0.7506 0.3699 0.4869 0.5167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.48265127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44860174 PAW double counting = 19027.20705163 -18882.75670666 entropy T*S EENTRO = 0.05083558 eigenvalues EBANDS = -2132.22161484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83530395 eV energy without entropy = -382.88613953 energy(sigma->0) = -382.85224914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6082968E-04 (-0.2181456E-06) number of electron 183.9999952 magnetization augmentation part 6.1403856 magnetization Broyden mixing: rms(total) = 0.17301E-03 rms(broyden)= 0.17263E-03 rms(prec ) = 0.21912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7558 8.5132 5.5897 3.0307 2.4241 2.3026 1.9199 1.3591 1.3591 1.1537 1.1537 1.1628 1.1628 0.7829 0.7829 1.0208 0.9220 0.9220 0.9379 0.7539 0.3699 0.4869 0.5167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.49464301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44898727 PAW double counting = 19027.39266317 -18882.94245471 entropy T*S EENTRO = 0.05085396 eigenvalues EBANDS = -2132.20995133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83536478 eV energy without entropy = -382.88621874 energy(sigma->0) = -382.85231610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9259335E-04 (-0.6310360E-06) number of electron 183.9999952 magnetization augmentation part 6.1403088 magnetization Broyden mixing: rms(total) = 0.40137E-03 rms(broyden)= 0.40114E-03 rms(prec ) = 0.42137E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7470 8.5664 5.8285 3.3214 2.4676 2.1148 2.1148 1.1415 1.1415 1.3560 1.2360 1.2360 1.0809 1.0809 1.1108 1.0223 0.7837 0.7837 0.8317 0.8317 0.7570 0.3699 0.5167 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.51666374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44939902 PAW double counting = 19027.45555772 -18883.00543186 entropy T*S EENTRO = 0.05085104 eigenvalues EBANDS = -2132.18834941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83545737 eV energy without entropy = -382.88630841 energy(sigma->0) = -382.85240772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2840831E-04 (-0.1573910E-06) number of electron 183.9999952 magnetization augmentation part 6.1403271 magnetization Broyden mixing: rms(total) = 0.20351E-03 rms(broyden)= 0.20349E-03 rms(prec ) = 0.21753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7493 8.5893 6.0464 3.5012 2.4341 2.4341 1.7701 1.7701 1.1639 1.1639 1.1767 1.1767 1.1508 1.1508 0.7834 0.7834 0.9810 0.9810 0.9915 0.9915 0.8109 0.7594 0.3699 0.5167 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.51749841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44902083 PAW double counting = 19027.25952282 -18882.80927182 entropy T*S EENTRO = 0.05085264 eigenvalues EBANDS = -2132.18729171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83548578 eV energy without entropy = -382.88633841 energy(sigma->0) = -382.85243666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1740909E-04 (-0.3365562E-06) number of electron 183.9999952 magnetization augmentation part 6.1404021 magnetization Broyden mixing: rms(total) = 0.18929E-03 rms(broyden)= 0.18895E-03 rms(prec ) = 0.19979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7619 8.6149 6.3765 3.8294 2.6782 2.4704 1.6391 1.6391 1.3878 1.3878 1.0534 1.0534 1.1698 1.1698 1.1488 1.1488 1.0319 0.7834 0.7834 0.8415 0.8415 0.8704 0.7555 0.3699 0.5167 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.51914566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44886609 PAW double counting = 19027.16883388 -18882.71853865 entropy T*S EENTRO = 0.05085328 eigenvalues EBANDS = -2132.18555200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83550319 eV energy without entropy = -382.88635647 energy(sigma->0) = -382.85245428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1435639E-04 (-0.8839634E-07) number of electron 183.9999952 magnetization augmentation part 6.1403823 magnetization Broyden mixing: rms(total) = 0.43352E-04 rms(broyden)= 0.43303E-04 rms(prec ) = 0.54100E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7907 8.7365 6.6398 4.1894 2.6645 2.6645 2.0430 1.0609 1.0609 1.4659 1.4659 1.3358 1.3358 1.1699 1.1699 1.1338 1.1338 0.7829 0.7829 0.9432 0.9432 0.8537 0.8537 0.7530 0.3699 0.5167 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.52707206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44911571 PAW double counting = 19027.23890185 -18882.78872090 entropy T*S EENTRO = 0.05084983 eigenvalues EBANDS = -2132.17777184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83551754 eV energy without entropy = -382.88636737 energy(sigma->0) = -382.85246749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1029351E-04 (-0.8050761E-07) number of electron 183.9999952 magnetization augmentation part 6.1403576 magnetization Broyden mixing: rms(total) = 0.98722E-04 rms(broyden)= 0.98629E-04 rms(prec ) = 0.10350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7816 8.8012 6.8704 4.4822 2.8233 2.6120 1.8163 1.8163 1.5402 1.0252 1.0252 1.2518 1.2518 1.2018 1.2018 1.0979 1.0979 0.7835 0.7835 0.9663 0.9663 0.8555 0.8555 0.8425 0.7613 0.3699 0.5167 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.53175762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44914730 PAW double counting = 19027.30224857 -18882.85207326 entropy T*S EENTRO = 0.05085262 eigenvalues EBANDS = -2132.17312531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83552784 eV energy without entropy = -382.88638046 energy(sigma->0) = -382.85247871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3695743E-05 (-0.1594535E-07) number of electron 183.9999952 magnetization augmentation part 6.1403576 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14793.67747427 -Hartree energ DENC = -21151.53210810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44908590 PAW double counting = 19027.28563495 -18882.83543368 entropy T*S EENTRO = 0.05085358 eigenvalues EBANDS = -2132.17274405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83553153 eV energy without entropy = -382.88638511 energy(sigma->0) = -382.85248273 -------------------------------------------------------------------------------------------------------- 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 -57.5080 2 -57.4014 3 -57.9360 4 -57.7183 5 -57.4081 6 -58.0478 7 -93.0253 8 -93.4539 9 -93.0005 10 -92.8164 11 -92.7793 12 -93.0960 13 -93.6495 14 -93.1180 15 -92.9223 16 -92.7286 17 -79.3527 18 -79.7282 19 -80.3962 20 -80.1761 21 -79.7181 22 -79.7501 23 -80.4561 24 -80.2549 25 -71.9673 26 -72.2138 27 -72.2261 28 -71.9296 29 -72.1682 30 -72.3610 31 -41.6644 32 -41.5609 33 -43.3996 34 -41.1757 35 -41.1395 36 -41.2416 37 -41.7532 38 -41.7896 39 -41.7125 40 -44.7492 41 -44.6721 42 -39.7180 43 -39.8571 44 -39.8706 45 -39.6816 46 -39.6862 47 -39.7908 48 -42.8479 49 -42.8913 50 -43.0627 51 -43.0368 52 -41.8678 53 -41.6953 54 -43.8614 55 -41.3188 56 -41.3630 57 -41.2791 58 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-5.7326 2.00064 89 -5.4548 2.06489 90 -5.3890 2.05947 91 -5.3387 1.98036 92 -5.3117 1.89465 93 -0.8366 -0.00000 94 -0.7331 -0.00000 95 -0.4038 -0.00000 96 -0.3184 -0.00000 97 -0.2253 -0.00000 98 -0.1290 -0.00000 99 -0.0788 -0.00000 100 -0.0104 -0.00000 101 0.1503 0.00000 102 0.1921 0.00000 103 0.2507 0.00000 104 0.3211 0.00000 105 0.3753 0.00000 106 0.3991 0.00000 107 0.5116 0.00000 108 0.5146 0.00000 109 0.5515 0.00000 110 0.5890 0.00000 111 0.6011 0.00000 112 0.6734 0.00000 113 0.6912 0.00000 114 0.7080 0.00000 115 0.7553 0.00000 116 0.7882 0.00000 117 0.7971 0.00000 118 0.8259 0.00000 119 0.8482 0.00000 120 0.8810 0.00000 121 0.8896 0.00000 122 0.9215 0.00000 123 0.9641 0.00000 124 1.0258 0.00000 125 1.0477 0.00000 126 1.0826 0.00000 127 1.0975 0.00000 128 1.1106 0.00000 129 1.1479 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 10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.312 0.002 -0.003 8.437 -0.003 0.005 0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426 -0.004 -0.005 8.437 -0.003 0.005 -18.645 0.005 -0.010 -0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.636 0.003 0.003 0.004 0.005 -0.001 8.426 -0.010 0.003 -18.622 total augmentation occupancy for first ion, spin component: 1 7.304 -3.103 0.099 0.196 -0.030 0.015 0.031 -0.005 -3.103 1.346 -0.075 -0.157 0.029 -0.008 -0.017 0.003 0.099 -0.075 1.590 -0.002 -0.006 0.137 -0.003 0.006 0.196 -0.157 -0.002 1.593 0.009 -0.003 0.132 -0.001 -0.030 0.029 -0.006 0.009 1.614 0.006 -0.001 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 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 4752.67028 4328.42718 5712.56747 607.13452 -511.45666 1205.46673 Hartree 6730.53847 6449.02813 7971.96038 542.87310 -433.46185 1182.95325 E(xc) -723.90694 -724.38671 -724.33604 0.07523 -0.23977 -0.23481 Local -13465.52563-12768.15305-15660.39794 -1149.64905 924.46440 -2394.28576 n-local -65.56113 -61.32756 -62.85418 -0.60592 -0.35129 -0.70662 augment 10.78052 10.25106 9.86098 -0.20968 1.47383 -0.02223 Kinetic 2743.38029 2741.97244 2729.13556 2.90338 17.15466 8.00857 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.8613905 -11.4257673 -11.3010313 2.5215875 -2.4166892 1.1791179 in kB -0.8654233 -2.0340117 -2.0118062 0.4488923 -0.4302183 0.2099062 external PRESSURE = -1.6370804 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 ----------------------------------------------------------------------------------------------- 0.104E+03 -.309E+02 -.106E+03 -.104E+03 0.295E+02 0.102E+03 -.902E+00 0.132E+01 0.335E+01 0.492E-04 -.173E-04 0.720E-04 0.615E+02 0.185E+03 0.255E+02 -.612E+02 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-.282E+02 -.559E+02 -.569E+02 0.292E+02 0.620E+02 0.585E+02 -.119E+01 -.659E+01 -.175E+01 0.706E-05 0.536E-04 -.635E-06 -.766E+02 0.561E+02 -.460E+02 0.817E+02 -.597E+02 0.474E+02 -.551E+01 0.384E+01 -.155E+01 0.396E-04 -.166E-04 -.299E-05 -.703E+02 0.119E+02 0.656E+02 0.754E+02 -.103E+02 -.704E+02 -.511E+01 -.153E+01 0.484E+01 0.819E-04 0.442E-04 -.606E-04 -.347E+02 0.847E+02 -.312E+02 0.365E+02 -.903E+02 0.355E+02 -.188E+01 0.558E+01 -.418E+01 0.254E-04 -.635E-04 0.727E-04 ----------------------------------------------------------------------------------------------- 0.330E+02 -.524E+02 -.341E+02 0.320E-12 -.284E-13 -.654E-12 -.330E+02 0.524E+02 0.341E+02 -.416E-03 0.178E-03 0.109E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.52053 10.52777 4.93847 0.091623 -0.020955 0.055098 8.09380 7.91532 4.23620 0.008660 0.008890 0.016095 4.18531 9.10196 3.46432 -0.012546 0.002337 -0.005021 19.53819 12.82745 7.24367 0.082859 0.383243 -0.027594 16.78671 11.62599 7.67577 -0.168120 0.461926 0.005385 17.79038 15.51628 7.21703 0.103368 -0.050476 0.028474 8.13501 9.78392 4.31924 -0.271963 -0.130807 -0.135461 5.12603 10.69595 3.73548 -0.084827 0.117633 -0.014922 10.83007 10.77313 5.44338 -0.187792 -0.090305 0.090686 13.35473 9.43321 5.21426 -0.393736 -0.303763 -0.221819 11.29410 8.40753 7.31883 -0.161599 -0.006723 0.370164 18.31982 11.55650 6.64831 0.054121 -0.301429 0.425207 19.27500 14.54598 6.54995 0.022660 0.215337 -0.060513 19.04228 8.44672 6.46340 -0.005459 -0.011236 0.381699 17.03920 6.44089 5.39914 0.516418 -0.092902 0.666185 16.91713 7.33355 8.34824 -0.550368 0.303065 -0.313117 8.50897 10.38699 2.82428 -0.014722 0.050085 0.043825 9.28011 10.25367 5.40378 -0.295660 -0.022770 0.093510 5.86053 11.24589 2.33270 0.024509 -0.072394 0.089101 4.05370 11.90123 4.16993 0.172507 -0.005388 -0.117415 17.88583 11.73625 5.07567 -0.116058 -0.181991 -0.321795 18.87051 10.02664 6.89187 0.191244 -0.191076 -0.130644 19.13500 14.30627 4.89604 0.065526 0.010396 0.000469 20.65585 15.46600 6.75918 -0.122838 0.204238 0.206586 11.81116 9.44836 6.01828 0.104571 0.030077 -0.236552 10.44126 9.17670 8.62144 -0.091625 0.112455 -0.154555 13.61008 11.12222 4.97072 0.219346 -0.167156 0.213443 17.64680 7.43991 6.75124 -0.100629 -0.187231 -0.531596 17.96132 7.71589 9.63131 0.945585 0.263332 0.728975 18.09154 5.17616 4.83643 -0.193059 0.253374 0.001419 6.18800 9.96106 5.82486 -0.028821 0.003151 -0.005046 6.77855 11.54123 5.29542 -0.037362 -0.003780 -0.012624 7.76532 10.84840 2.38190 0.015191 -0.034243 0.023200 7.93401 7.45049 5.22133 0.000875 0.028859 -0.015786 9.04439 7.53053 3.83383 -0.021264 0.021502 0.011635 7.29081 7.57884 3.56051 0.026409 -0.002438 0.021746 3.38922 9.23283 2.71793 -0.048217 -0.011393 -0.045766 3.71681 8.76137 4.40030 -0.021815 -0.016774 0.025226 4.84306 8.29289 3.11524 0.029116 0.007876 -0.012223 5.29849 11.68692 1.67994 -0.073315 0.063995 -0.091248 3.21130 11.63030 4.55610 -0.173950 -0.042341 0.072794 11.31085 11.17070 4.10711 -0.238285 0.042308 -0.175967 10.87523 11.93619 6.38933 0.044567 -0.051797 -0.038459 14.28549 8.70542 6.08610 0.415189 -0.232481 0.304010 13.44957 8.75578 3.85005 -0.185923 0.228420 0.380475 10.34822 7.39305 6.78573 -0.060862 -0.087716 -0.016632 12.49578 7.75442 7.91951 0.012046 0.053349 -0.118298 9.49231 9.51731 8.46019 0.064716 -0.106957 -0.041683 10.90565 9.80197 9.27833 0.125847 -0.083281 -0.064886 14.56851 11.30829 4.73682 0.785496 0.642762 -0.346366 13.32614 11.69994 5.76415 0.282090 0.066981 0.032370 19.31915 12.85968 8.32383 0.225827 0.082447 0.111664 20.61209 12.58512 7.11782 -0.267526 -0.049387 -0.057427 18.29531 12.47609 4.59798 0.111098 0.283368 -0.083878 16.90469 11.71191 8.77180 0.050141 -0.134444 -0.288601 16.35488 10.66021 7.41432 -0.628465 -0.259018 0.225301 16.12199 12.43036 7.32178 -0.087418 -0.099898 0.115886 17.75706 16.53092 6.78113 0.085257 -0.108241 -0.016274 17.84992 15.64085 8.31168 0.019703 -0.033279 -0.028656 16.81579 15.04915 7.00007 0.133506 -0.093774 -0.027242 19.31763 15.05467 4.30301 -0.020637 -0.047777 0.112042 20.64740 16.11144 7.49068 0.019287 -0.166968 -0.235123 19.34337 8.33792 5.01410 0.060949 -0.032572 -0.181301 20.20565 8.00713 7.28919 0.004461 -0.117393 -0.088608 15.80082 5.79045 5.90686 -0.044754 0.031578 0.000875 16.80923 7.29143 4.22415 -0.082936 0.210139 -0.273928 15.78408 8.32725 8.47905 0.200646 -0.206600 -0.073091 16.38787 5.95180 8.51136 0.039808 -0.081823 -0.016567 18.14585 8.69697 9.87973 -0.152702 -0.461816 -0.145380 18.79025 7.14585 9.85016 -0.424928 0.244880 -0.134639 18.82266 5.39507 4.16471 0.021426 0.005102 -0.010786 18.36598 4.39955 5.43051 -0.006469 -0.030309 0.063946 ----------------------------------------------------------------------------------- total drift: 0.046960 -0.025537 0.009144 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8355315324 eV energy without entropy= -382.8863851126 energy(sigma->0) = -382.85248273 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.182 2 0.672 1.503 0.017 2.191 3 0.672 1.506 0.017 2.195 4 0.672 1.494 0.013 2.179 5 0.673 1.516 0.017 2.206 6 0.670 1.494 0.017 2.181 7 0.668 0.964 0.336 1.968 8 0.673 0.961 0.319 1.953 9 0.682 0.976 0.277 1.935 10 0.685 0.991 0.239 1.915 11 0.678 0.980 0.235 1.893 12 0.670 0.982 0.352 2.003 13 0.671 0.946 0.310 1.926 14 0.673 0.962 0.273 1.908 15 0.679 0.972 0.225 1.876 16 0.679 0.985 0.244 1.908 17 1.243 2.949 0.010 4.203 18 1.238 2.979 0.005 4.222 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.011 4.200 21 1.242 2.961 0.010 4.214 22 1.234 2.979 0.004 4.218 23 1.241 2.950 0.010 4.201 24 1.246 2.937 0.010 4.193 25 0.973 2.204 0.006 3.183 26 0.965 2.225 0.014 3.204 27 0.977 2.230 0.016 3.223 28 0.974 2.180 0.006 3.160 29 0.961 2.238 0.013 3.212 30 0.963 2.231 0.014 3.208 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.163 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.155 0.001 0.000 0.156 45 0.148 0.001 0.000 0.148 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.165 0.004 0.000 0.169 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.157 0.002 0.000 0.159 54 0.151 0.006 0.000 0.157 55 0.160 0.002 0.000 0.162 56 0.163 0.002 0.000 0.166 57 0.162 0.002 0.000 0.164 58 0.161 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 0.153 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.153 0.001 0.000 0.154 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.154 0.001 0.000 0.154 67 0.150 0.001 0.000 0.150 68 0.152 0.001 0.000 0.153 69 0.158 0.004 0.000 0.162 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.80 3.05 91.98 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 710.690 User time (sec): 636.048 System time (sec): 74.642 Elapsed time (sec): 711.999 Maximum memory used (kb): 1304904. Average memory used (kb): N/A Minor page faults: 362152 Major page faults: 0 Voluntary context switches: 12135