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 2024.09.26 23:42:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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 1.65 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 H 15Jun2001 : energy of atom 4 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 0.077 0.981 0.642- 2 0.960 0.656 0.782- 3 0.474 0.416 0.435- 4 0.087 0.313 0.771- 5 0.253 0.061 0.491- 6 0.435 0.120 0.836- 7 0.190 0.012 0.817- 8 0.796 0.117 0.585- 20 1.25 9 0.027 0.761 0.331- 10 0.147 0.440 0.390- 11 0.092 0.625 0.305- 12 0.508 0.655 0.176- 13 0.342 0.135 0.398- 14 0.843 0.896 0.813- 15 0.114 0.805 0.059- 16 0.275 0.744 0.339- 17 0.299 0.551 0.737- 18 0.673 0.758 0.833- 19 0.998 0.317 0.536- 20 0.829 0.198 0.635- 8 1.25 21 0.667 0.315 0.465- 22 0.783 0.184 0.370- 23 0.030 0.907 0.752- 24 0.819 0.352 0.779- 25 0.886 0.781 0.689- 26 0.496 0.814 0.740- 27 0.457 0.660 0.737- 28 0.852 0.011 0.350- 29 0.555 0.207 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.077496290 0.980968670 0.641577250 0.960376970 0.656024530 0.781516230 0.474487830 0.415779480 0.435126130 0.087103910 0.313492380 0.770666370 0.252759810 0.060846860 0.491480250 0.434652870 0.120179540 0.836401060 0.189875820 0.011562090 0.816925250 0.796163390 0.116852310 0.585342380 0.027413690 0.760502230 0.330838890 0.146768410 0.440190260 0.389939210 0.091995440 0.625006050 0.304849200 0.508022200 0.655466770 0.176362320 0.342445980 0.134734090 0.398467840 0.843018340 0.895923330 0.812747000 0.114258860 0.805337320 0.058840590 0.274820450 0.744127420 0.338719710 0.298859880 0.551172690 0.737259440 0.673139100 0.757827510 0.833170450 0.997736360 0.316623860 0.536252860 0.829488500 0.198483670 0.634903710 0.667230480 0.315425880 0.464864850 0.782628640 0.183502590 0.369786770 0.030005080 0.906733420 0.751897060 0.818877720 0.351948820 0.778845520 0.886064090 0.780734750 0.688618430 0.496157470 0.814096090 0.739558170 0.457305650 0.659901090 0.736575480 0.851554000 0.010689320 0.350387960 0.554577880 0.206631030 0.314491670 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 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= -0.514E-26a.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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07749629 0.98096867 0.64157725 0.96037697 0.65602453 0.78151623 0.47448783 0.41577948 0.43512613 0.08710391 0.31349238 0.77066637 0.25275981 0.06084686 0.49148025 0.43465287 0.12017954 0.83640106 0.18987582 0.01156209 0.81692525 0.79616339 0.11685231 0.58534238 0.02741369 0.76050223 0.33083889 0.14676841 0.44019026 0.38993921 0.09199544 0.62500605 0.30484920 0.50802220 0.65546677 0.17636232 0.34244598 0.13473409 0.39846784 0.84301834 0.89592333 0.81274700 0.11425886 0.80533732 0.05884059 0.27482045 0.74412742 0.33871971 0.29885988 0.55117269 0.73725944 0.67313910 0.75782751 0.83317045 0.99773636 0.31662386 0.53625286 0.82948850 0.19848367 0.63490371 0.66723048 0.31542588 0.46486485 0.78262864 0.18350259 0.36978677 0.03000508 0.90673342 0.75189706 0.81887772 0.35194882 0.77884552 0.88606409 0.78073475 0.68861843 0.49615747 0.81409609 0.73955817 0.45730565 0.65990109 0.73657548 0.85155400 0.01068932 0.35038796 0.55457788 0.20663103 0.31449167 position of ions in cartesian coordinates (Angst): 1.16244435 11.77162404 7.69892700 14.40565455 7.87229436 9.37819476 7.11731745 4.98935376 5.22151356 1.30655865 3.76190856 9.24799644 3.79139715 0.73016232 5.89776300 6.51979305 1.44215448 10.03681272 2.84813730 0.13874508 9.80310300 11.94245085 1.40222772 7.02410856 0.41120535 9.12602676 3.97006668 2.20152615 5.28228312 4.67927052 1.37993160 7.50007260 3.65819040 7.62033300 7.86560124 2.11634784 5.13668970 1.61680908 4.78161408 12.64527510 10.75107996 9.75296400 1.71388290 9.66404784 0.70608708 4.12230675 8.92952904 4.06463652 4.48289820 6.61407228 8.84711328 10.09708650 9.09393012 9.99804540 14.96604540 3.79948632 6.43503432 12.44232750 2.38180404 7.61884452 10.00845720 3.78511056 5.57837820 11.73942960 2.20203108 4.43744124 0.45007620 10.88080104 9.02276472 12.28316580 4.22338584 9.34614624 13.29096135 9.36881700 8.26342116 7.44236205 9.76915308 8.87469804 6.85958475 7.91881308 8.83890576 12.77331000 0.12827184 4.20465552 8.31866820 2.47957236 3.77390004 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2426 Maximum index for augmentation-charges 4330 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.2782691E+03 (-0.1430604E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1265.48262543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51472929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01151111 eigenvalues EBANDS = -234.12946612 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 278.26906141 eV energy without entropy = 278.28057253 energy(sigma->0) = 278.27289845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2491019E+03 (-0.2413829E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1265.48262543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51472929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00782832 eigenvalues EBANDS = -483.23504854 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 29.16716179 eV energy without entropy = 29.17499011 energy(sigma->0) = 29.16977123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.7335668E+02 (-0.6181420E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1265.48262543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51472929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04695608 eigenvalues EBANDS = -556.64651790 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.18952317 eV energy without entropy = -44.23647924 energy(sigma->0) = -44.20517519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1322879E+02 (-0.9915292E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1265.48262543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51472929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17396256 eigenvalues EBANDS = -569.65439208 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.41831598 eV energy without entropy = -57.24435342 energy(sigma->0) = -57.36032846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1493855E+01 (-0.1403304E+01) number of electron 64.0000076 magnetization augmentation part 0.7942105 magnetization Broyden mixing: rms(total) = 0.26219E+01 rms(broyden)= 0.26206E+01 rms(prec ) = 0.37332E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1265.48262543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51472929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15375002 eigenvalues EBANDS = -571.16845969 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91217106 eV energy without entropy = -58.75842103 energy(sigma->0) = -58.86092105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5826618E+02 (-0.6742598E+02) number of electron 63.9999981 magnetization augmentation part -2.1267985 magnetization Broyden mixing: rms(total) = 0.47796E+01 rms(broyden)= 0.47770E+01 rms(prec ) = 0.64961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1411.36072055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.67782574 PAW double counting = 1866.49304189 -1767.24440983 entropy T*S EENTRO = 0.01154771 eigenvalues EBANDS = -491.11418427 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -117.17835464 eV energy without entropy = -117.18990234 energy(sigma->0) = -117.18220387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.6308980E+02 (-0.6033114E+01) number of electron 64.0000046 magnetization augmentation part -1.0646461 magnetization Broyden mixing: rms(total) = 0.27857E+01 rms(broyden)= 0.27847E+01 rms(prec ) = 0.38046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2469 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1311.35107247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.03244319 PAW double counting = 1723.79960135 -1623.83795123 entropy T*S EENTRO = 0.06170164 eigenvalues EBANDS = -524.15182524 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.08855809 eV energy without entropy = -54.15025973 energy(sigma->0) = -54.10912530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.7461657E+01 (-0.3258901E+01) number of electron 64.0000047 magnetization augmentation part -0.8642743 magnetization Broyden mixing: rms(total) = 0.24591E+01 rms(broyden)= 0.24588E+01 rms(prec ) = 0.33884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3074 0.3671 0.2775 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1306.48832907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.74529612 PAW double counting = 1722.08043468 -1622.07849535 entropy T*S EENTRO = 0.04148254 eigenvalues EBANDS = -521.28583466 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.62690106 eV energy without entropy = -46.66838360 energy(sigma->0) = -46.64072857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.3002858E+01 (-0.6019722E+00) number of electron 64.0000023 magnetization augmentation part -1.3087281 magnetization Broyden mixing: rms(total) = 0.23183E+01 rms(broyden)= 0.23180E+01 rms(prec ) = 0.31532E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3552 0.3804 0.3804 0.3299 0.3299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1308.90937626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.84756215 PAW double counting = 1699.90420816 -1599.93922782 entropy T*S EENTRO = -0.12864653 eigenvalues EBANDS = -515.75710711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.62404273 eV energy without entropy = -43.49539620 energy(sigma->0) = -43.58116055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2931941E+01 (-0.3025804E+01) number of electron 64.0000062 magnetization augmentation part -0.3574938 magnetization Broyden mixing: rms(total) = 0.18797E+01 rms(broyden)= 0.18778E+01 rms(prec ) = 0.26816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3329 0.4271 0.4271 0.3440 0.3440 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1294.92268760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.10554561 PAW double counting = 1652.47839667 -1552.36594647 entropy T*S EENTRO = -0.07277521 eigenvalues EBANDS = -526.27317898 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.69210130 eV energy without entropy = -40.61932609 energy(sigma->0) = -40.66784290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4332349E+01 (-0.3252753E+01) number of electron 64.0000003 magnetization augmentation part -0.7489281 magnetization Broyden mixing: rms(total) = 0.32071E+01 rms(broyden)= 0.32050E+01 rms(prec ) = 0.43873E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3748 0.7843 0.3266 0.3266 0.3502 0.3502 0.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1288.42095585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.62434170 PAW double counting = 1612.80650250 -1512.65132510 entropy T*S EENTRO = -0.03001914 eigenvalues EBANDS = -536.71153940 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -45.02445060 eV energy without entropy = -44.99443146 energy(sigma->0) = -45.01444422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.2183776E+01 (-0.1555140E+01) number of electron 64.0000069 magnetization augmentation part 0.2397204 magnetization Broyden mixing: rms(total) = 0.20764E+01 rms(broyden)= 0.20749E+01 rms(prec ) = 0.29246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3530 0.8863 0.3273 0.3273 0.3342 0.3342 0.1490 0.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1287.25312400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.39729108 PAW double counting = 1655.25818285 -1555.05905948 entropy T*S EENTRO = 0.04021273 eigenvalues EBANDS = -535.58272210 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.84067424 eV energy without entropy = -42.88088697 energy(sigma->0) = -42.85407849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2751590E+01 (-0.3274556E+00) number of electron 64.0000025 magnetization augmentation part -0.4870303 magnetization Broyden mixing: rms(total) = 0.14824E+01 rms(broyden)= 0.14812E+01 rms(prec ) = 0.20235E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3622 1.0392 0.3316 0.3316 0.3488 0.3488 0.2009 0.2009 0.0960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.80882968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.62597780 PAW double counting = 1673.28516894 -1573.14274940 entropy T*S EENTRO = -0.20107214 eigenvalues EBANDS = -527.20612403 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.08908383 eV energy without entropy = -39.88801169 energy(sigma->0) = -40.02205979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2236538E+00 (-0.3126821E+00) number of electron 64.0000003 magnetization augmentation part -1.1537082 magnetization Broyden mixing: rms(total) = 0.23737E+01 rms(broyden)= 0.23731E+01 rms(prec ) = 0.32972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3329 0.9158 0.3320 0.3320 0.3209 0.3209 0.2582 0.2582 0.1448 0.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1296.61350704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.74001286 PAW double counting = 1688.42132424 -1588.28764637 entropy T*S EENTRO = -0.12130095 eigenvalues EBANDS = -523.36285745 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.86543004 eV energy without entropy = -39.74412908 energy(sigma->0) = -39.82499639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1995630E+00 (-0.5089678E+00) number of electron 64.0000035 magnetization augmentation part -0.2010726 magnetization Broyden mixing: rms(total) = 0.16891E+01 rms(broyden)= 0.16876E+01 rms(prec ) = 0.23812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3634 1.1722 0.3566 0.3566 0.3515 0.3515 0.3040 0.3040 0.1852 0.1353 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.30461462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.43049928 PAW double counting = 1677.83812800 -1577.67734417 entropy T*S EENTRO = -0.11188396 eigenvalues EBANDS = -527.59832223 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.06499302 eV energy without entropy = -39.95310906 energy(sigma->0) = -40.02769836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5347227E+00 (-0.4219719E+00) number of electron 64.0000028 magnetization augmentation part -0.6589516 magnetization Broyden mixing: rms(total) = 0.16103E+01 rms(broyden)= 0.16084E+01 rms(prec ) = 0.22664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3673 1.3787 0.3550 0.3550 0.4399 0.3266 0.3266 0.2647 0.2647 0.1138 0.1138 0.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1294.52123556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.37755270 PAW double counting = 1694.09338654 -1593.92033186 entropy T*S EENTRO = -0.15332469 eigenvalues EBANDS = -524.76486216 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.53027035 eV energy without entropy = -39.37694566 energy(sigma->0) = -39.47916212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1059455E+00 (-0.5081990E+00) number of electron 64.0000054 magnetization augmentation part -0.6332390 magnetization Broyden mixing: rms(total) = 0.15033E+01 rms(broyden)= 0.15009E+01 rms(prec ) = 0.20746E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3946 1.6980 0.6052 0.3469 0.3469 0.3345 0.3345 0.3002 0.3002 0.1902 0.1031 0.1031 0.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1295.23133594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.39254706 PAW double counting = 1708.39594809 -1608.21217720 entropy T*S EENTRO = -0.06665925 eigenvalues EBANDS = -524.06119227 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.42432482 eV energy without entropy = -39.35766557 energy(sigma->0) = -39.40210507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.5148151E+00 (-0.1200022E+00) number of electron 64.0000053 magnetization augmentation part -0.7190193 magnetization Broyden mixing: rms(total) = 0.18752E+01 rms(broyden)= 0.18749E+01 rms(prec ) = 0.25880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4001 1.8465 0.7397 0.3490 0.3490 0.3239 0.3143 0.3143 0.2588 0.2588 0.1490 0.1128 0.1128 0.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1296.11105167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.32226200 PAW double counting = 1719.07515426 -1618.90046468 entropy T*S EENTRO = 0.01714502 eigenvalues EBANDS = -523.70072953 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.93913993 eV energy without entropy = -39.95628495 energy(sigma->0) = -39.94485494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.1474016E+00 (-0.7879333E-01) number of electron 64.0000056 magnetization augmentation part -0.6656016 magnetization Broyden mixing: rms(total) = 0.17609E+01 rms(broyden)= 0.17608E+01 rms(prec ) = 0.24303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4106 1.8610 0.6708 0.6708 0.3581 0.3581 0.3149 0.3149 0.2909 0.2909 0.1646 0.1646 0.1083 0.1083 0.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1294.14639660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.19255524 PAW double counting = 1719.31790159 -1619.12505760 entropy T*S EENTRO = -0.03337307 eigenvalues EBANDS = -525.35591256 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.79173832 eV energy without entropy = -39.75836525 energy(sigma->0) = -39.78061396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6630199E+00 (-0.6378177E-01) number of electron 64.0000051 magnetization augmentation part -0.5341964 magnetization Broyden mixing: rms(total) = 0.11292E+01 rms(broyden)= 0.11288E+01 rms(prec ) = 0.15472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4327 1.9959 0.9213 0.7448 0.3597 0.3597 0.3217 0.3217 0.2989 0.2989 0.2650 0.1568 0.1568 0.1083 0.1083 0.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1294.30015509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.15268086 PAW double counting = 1711.73156690 -1611.55201601 entropy T*S EENTRO = -0.15150339 eigenvalues EBANDS = -524.36783637 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12871841 eV energy without entropy = -38.97721502 energy(sigma->0) = -39.07821728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.1890659E+00 (-0.1991371E+00) number of electron 64.0000027 magnetization augmentation part -0.5934650 magnetization Broyden mixing: rms(total) = 0.14623E+01 rms(broyden)= 0.14595E+01 rms(prec ) = 0.19935E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4216 2.0514 1.1483 0.3593 0.3593 0.4437 0.4437 0.3212 0.3212 0.2977 0.2977 0.1558 0.1558 0.1066 0.1066 0.1059 0.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1293.22846198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.00330930 PAW double counting = 1699.25670349 -1599.08214828 entropy T*S EENTRO = -0.22984501 eigenvalues EBANDS = -525.39588656 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.31778436 eV energy without entropy = -39.08793935 energy(sigma->0) = -39.24116935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 454 total energy-change (2. order) : 0.1693792E+00 (-0.1352543E-01) number of electron 64.0000036 magnetization augmentation part -0.4164595 magnetization Broyden mixing: rms(total) = 0.10035E+01 rms(broyden)= 0.10034E+01 rms(prec ) = 0.13879E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4102 2.0223 1.2456 0.5179 0.3586 0.3586 0.3288 0.3288 0.2727 0.2727 0.2161 0.2161 0.2455 0.1510 0.1510 0.1082 0.1082 0.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.58450509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96106027 PAW double counting = 1698.96626867 -1598.78634792 entropy T*S EENTRO = -0.23593590 eigenvalues EBANDS = -525.82748986 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14840515 eV energy without entropy = -38.91246925 energy(sigma->0) = -39.06975985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5315597E-01 (-0.6480666E-02) number of electron 64.0000041 magnetization augmentation part -0.3756975 magnetization Broyden mixing: rms(total) = 0.79125E+00 rms(broyden)= 0.79118E+00 rms(prec ) = 0.11081E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4002 2.0240 1.2355 0.5487 0.3581 0.3581 0.3277 0.3277 0.2949 0.2949 0.2473 0.2473 0.2366 0.1527 0.1527 0.1073 0.1073 0.0723 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.57165698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93908425 PAW double counting = 1699.19182937 -1599.01637736 entropy T*S EENTRO = -0.23933852 eigenvalues EBANDS = -525.75733461 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09524918 eV energy without entropy = -38.85591065 energy(sigma->0) = -39.01546967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.4751206E-01 (-0.3626675E-02) number of electron 64.0000041 magnetization augmentation part -0.4314274 magnetization Broyden mixing: rms(total) = 0.56615E+00 rms(broyden)= 0.56606E+00 rms(prec ) = 0.79801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4584 2.1263 1.1086 1.1086 0.6325 0.6325 0.3603 0.3603 0.3011 0.3011 0.3226 0.3226 0.2523 0.1670 0.1670 0.1081 0.1081 0.1317 0.1269 0.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.85074106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93724405 PAW double counting = 1700.23548624 -1600.06237389 entropy T*S EENTRO = -0.26731974 eigenvalues EBANDS = -525.39857741 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04773712 eV energy without entropy = -38.78041739 energy(sigma->0) = -38.95863054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6638123E-01 (-0.1615813E-01) number of electron 64.0000026 magnetization augmentation part -0.7011792 magnetization Broyden mixing: rms(total) = 0.10146E+01 rms(broyden)= 0.10142E+01 rms(prec ) = 0.13866E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4524 2.0579 1.5276 0.9434 0.6318 0.6318 0.3603 0.3603 0.3263 0.3263 0.2995 0.2995 0.2288 0.1830 0.1830 0.1530 0.1411 0.1081 0.1081 0.0723 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1293.28785621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90419075 PAW double counting = 1698.49752774 -1598.32808822 entropy T*S EENTRO = -0.31118720 eigenvalues EBANDS = -524.94724990 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11411835 eV energy without entropy = -38.80293115 energy(sigma->0) = -39.01038928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 391 total energy-change (2. order) : 0.5614111E-01 (-0.4271956E-02) number of electron 64.0000029 magnetization augmentation part -0.6592873 magnetization Broyden mixing: rms(total) = 0.72367E+00 rms(broyden)= 0.72358E+00 rms(prec ) = 0.98543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4575 1.9702 1.9702 0.6740 0.6740 0.6942 0.3602 0.3602 0.3531 0.3531 0.2829 0.2829 0.2936 0.2936 0.1704 0.1704 0.1682 0.1367 0.1081 0.1081 0.0723 0.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1293.16230178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88818521 PAW double counting = 1697.90591473 -1597.73738123 entropy T*S EENTRO = -0.33578154 eigenvalues EBANDS = -524.97515731 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05797724 eV energy without entropy = -38.72219570 energy(sigma->0) = -38.94605006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1347211E-01 (-0.3436737E-01) number of electron 64.0000046 magnetization augmentation part -0.4859901 magnetization Broyden mixing: rms(total) = 0.44805E+00 rms(broyden)= 0.44643E+00 rms(prec ) = 0.60862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4407 1.9639 1.9639 0.7263 0.6489 0.6489 0.3603 0.3603 0.3538 0.3538 0.2820 0.2820 0.2953 0.2953 0.1902 0.1705 0.1705 0.1355 0.1081 0.1081 0.0723 0.1121 0.0943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.62798545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83249538 PAW double counting = 1699.01802235 -1598.84411272 entropy T*S EENTRO = -0.26676426 eigenvalues EBANDS = -525.51470510 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04450512 eV energy without entropy = -38.77774086 energy(sigma->0) = -38.95558370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3143324E-02 (-0.4124529E-02) number of electron 64.0000042 magnetization augmentation part -0.5254221 magnetization Broyden mixing: rms(total) = 0.29063E+00 rms(broyden)= 0.29047E+00 rms(prec ) = 0.39889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4544 2.0086 2.0086 0.7175 0.5909 0.5909 0.5516 0.5516 0.3603 0.3603 0.3308 0.3308 0.2915 0.2915 0.2340 0.2340 0.1695 0.1695 0.0723 0.1081 0.1081 0.1312 0.1312 0.1083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.74430415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82566591 PAW double counting = 1698.91297558 -1598.74059769 entropy T*S EENTRO = -0.28952721 eigenvalues EBANDS = -525.37040556 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04764845 eV energy without entropy = -38.75812123 energy(sigma->0) = -38.95113938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1844963E-01 (-0.2028937E-01) number of electron 64.0000034 magnetization augmentation part -0.5716020 magnetization Broyden mixing: rms(total) = 0.48754E+00 rms(broyden)= 0.48684E+00 rms(prec ) = 0.67057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4741 2.2871 1.8971 0.8456 0.6570 0.6570 0.6268 0.6268 0.3603 0.3603 0.3394 0.3394 0.2890 0.2890 0.2939 0.2581 0.2581 0.1687 0.1687 0.0723 0.1081 0.1081 0.1305 0.1305 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.61016756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80184139 PAW double counting = 1696.93943885 -1596.76704039 entropy T*S EENTRO = -0.32568487 eigenvalues EBANDS = -525.46303018 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06609807 eV energy without entropy = -38.74041320 energy(sigma->0) = -38.95753645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2084941E-01 (-0.7799801E-02) number of electron 64.0000037 magnetization augmentation part -0.6100508 magnetization Broyden mixing: rms(total) = 0.14616E+00 rms(broyden)= 0.14558E+00 rms(prec ) = 0.19845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4824 2.3700 1.9481 0.7959 0.7959 0.7040 0.7040 0.3603 0.3603 0.4763 0.4763 0.3444 0.3444 0.2881 0.2881 0.2695 0.2695 0.2709 0.1689 0.1689 0.0723 0.1081 0.1081 0.1307 0.1307 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.74800603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79510832 PAW double counting = 1698.52972674 -1598.35500362 entropy T*S EENTRO = -0.32859469 eigenvalues EBANDS = -525.29702406 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04524866 eV energy without entropy = -38.71665398 energy(sigma->0) = -38.93571710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1054254E-01 (-0.5664043E-02) number of electron 64.0000043 magnetization augmentation part -0.5100138 magnetization Broyden mixing: rms(total) = 0.22828E+00 rms(broyden)= 0.22800E+00 rms(prec ) = 0.31083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5060 2.5213 1.9313 0.9986 0.7817 0.7817 0.8068 0.6071 0.6071 0.3603 0.3603 0.3485 0.3485 0.2875 0.2875 0.3051 0.3051 0.2614 0.2614 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.35697856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75752782 PAW double counting = 1698.82931463 -1598.64918418 entropy T*S EENTRO = -0.29436422 eigenvalues EBANDS = -525.70065137 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05579121 eV energy without entropy = -38.76142698 energy(sigma->0) = -38.95766980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.5836133E-02 (-0.5860609E-02) number of electron 64.0000038 magnetization augmentation part -0.5238261 magnetization Broyden mixing: rms(total) = 0.27048E+00 rms(broyden)= 0.27010E+00 rms(prec ) = 0.37392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 2.7416 2.0759 1.1079 0.7946 0.7946 0.8254 0.6301 0.6301 0.3603 0.3603 0.4091 0.3469 0.3469 0.2878 0.2878 0.2723 0.2723 0.2659 0.2659 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.18773933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73970732 PAW double counting = 1697.65016449 -1597.46882560 entropy T*S EENTRO = -0.32000825 eigenvalues EBANDS = -525.83347065 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06162734 eV energy without entropy = -38.74161909 energy(sigma->0) = -38.95495792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.7353878E-02 (-0.5316810E-02) number of electron 64.0000040 magnetization augmentation part -0.5732053 magnetization Broyden mixing: rms(total) = 0.15445E+00 rms(broyden)= 0.15392E+00 rms(prec ) = 0.21306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5588 3.5085 2.1557 1.3752 0.8112 0.8112 0.6298 0.6298 0.6498 0.6498 0.3603 0.3603 0.3481 0.3481 0.2877 0.2877 0.3479 0.2769 0.2769 0.2679 0.2679 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.43366751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74349643 PAW double counting = 1699.51985338 -1599.34019197 entropy T*S EENTRO = -0.31354971 eigenvalues EBANDS = -525.58875876 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05427346 eV energy without entropy = -38.74072375 energy(sigma->0) = -38.94975689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) :-0.1415471E-02 (-0.1019880E-02) number of electron 64.0000039 magnetization augmentation part -0.5592184 magnetization Broyden mixing: rms(total) = 0.53632E-01 rms(broyden)= 0.53452E-01 rms(prec ) = 0.74680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5737 3.7010 2.2503 1.3744 0.8119 0.8119 0.7583 0.7583 0.6437 0.6437 0.3603 0.3603 0.4860 0.3479 0.3479 0.2877 0.2877 0.2983 0.2787 0.2787 0.2777 0.2777 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.28384174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.72891406 PAW double counting = 1699.09180279 -1598.90979617 entropy T*S EENTRO = -0.32391650 eigenvalues EBANDS = -525.71739606 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05568893 eV energy without entropy = -38.73177243 energy(sigma->0) = -38.94771677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.9878302E-03 (-0.3655893E-03) number of electron 64.0000040 magnetization augmentation part -0.5566612 magnetization Broyden mixing: rms(total) = 0.53799E-01 rms(broyden)= 0.53738E-01 rms(prec ) = 0.73666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 3.9880 2.3905 1.7309 0.9537 0.9537 0.8012 0.8012 0.7069 0.6083 0.6083 0.3603 0.3603 0.3475 0.3475 0.2877 0.2877 0.3552 0.3025 0.2765 0.2765 0.2827 0.2827 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.31854571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73024830 PAW double counting = 1699.80731635 -1599.62557235 entropy T*S EENTRO = -0.31781073 eigenvalues EBANDS = -525.69085731 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05667676 eV energy without entropy = -38.73886603 energy(sigma->0) = -38.95073985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.3206548E-03 (-0.1747948E-03) number of electron 64.0000039 magnetization augmentation part -0.5489881 magnetization Broyden mixing: rms(total) = 0.38390E-01 rms(broyden)= 0.38275E-01 rms(prec ) = 0.53026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6241 4.1159 2.4860 1.7485 1.0299 1.0299 0.7792 0.7792 0.8420 0.6060 0.6060 0.3603 0.3603 0.5312 0.4179 0.3478 0.3478 0.2877 0.2877 0.2789 0.2789 0.2793 0.2758 0.2758 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.26817038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.72942253 PAW double counting = 1699.76078751 -1599.57851573 entropy T*S EENTRO = -0.32094259 eigenvalues EBANDS = -525.73812343 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05699742 eV energy without entropy = -38.73605483 energy(sigma->0) = -38.95001655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 515 total energy-change (2. order) :-0.2955851E-03 (-0.1232206E-03) number of electron 64.0000039 magnetization augmentation part -0.5661060 magnetization Broyden mixing: rms(total) = 0.33472E-01 rms(broyden)= 0.33428E-01 rms(prec ) = 0.46824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6576 4.4168 2.7986 1.9447 1.3408 0.9883 0.9883 0.7666 0.7666 0.6058 0.6058 0.3603 0.3603 0.5331 0.5331 0.3476 0.3476 0.2877 0.2877 0.3802 0.2788 0.2788 0.2806 0.2758 0.2758 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.35580170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73460093 PAW double counting = 1700.18614158 -1600.00469563 entropy T*S EENTRO = -0.32247293 eigenvalues EBANDS = -525.65360992 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05729300 eV energy without entropy = -38.73482007 energy(sigma->0) = -38.94980203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.5382769E-04 (-0.1213739E-03) number of electron 64.0000040 magnetization augmentation part -0.5502445 magnetization Broyden mixing: rms(total) = 0.19706E-01 rms(broyden)= 0.19651E-01 rms(prec ) = 0.27041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 4.6543 2.9020 1.9628 1.5597 0.9749 0.9749 0.7840 0.7840 0.6074 0.6074 0.6627 0.6627 0.3603 0.3603 0.2877 0.2877 0.3477 0.3477 0.3955 0.3955 0.2786 0.2786 0.2800 0.2754 0.2754 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.31208479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73300662 PAW double counting = 1700.24138338 -1600.05933446 entropy T*S EENTRO = -0.31853545 eigenvalues EBANDS = -525.70032682 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05734683 eV energy without entropy = -38.73881138 energy(sigma->0) = -38.95116835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1311072E-03 (-0.7980143E-05) number of electron 64.0000039 magnetization augmentation part -0.5533034 magnetization Broyden mixing: rms(total) = 0.18380E-01 rms(broyden)= 0.18373E-01 rms(prec ) = 0.25085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6855 4.7733 2.9051 1.9892 1.2971 1.2971 0.9855 0.9855 0.7781 0.7781 0.6043 0.6043 0.3603 0.3603 0.5773 0.5773 0.3477 0.3477 0.2877 0.2877 0.3902 0.3902 0.2786 0.2786 0.2754 0.2754 0.2795 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.32846117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73358614 PAW double counting = 1700.30942783 -1600.12749308 entropy T*S EENTRO = -0.31915423 eigenvalues EBANDS = -525.68392810 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05747794 eV energy without entropy = -38.73832370 energy(sigma->0) = -38.95109319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1261059E-04 (-0.3608187E-04) number of electron 64.0000039 magnetization augmentation part -0.5593131 magnetization Broyden mixing: rms(total) = 0.13628E-01 rms(broyden)= 0.13594E-01 rms(prec ) = 0.18466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 4.9471 3.0224 1.9866 1.5490 1.5490 0.9276 0.9276 0.7842 0.7842 0.7159 0.7159 0.6061 0.6061 0.3603 0.3603 0.4292 0.4292 0.3477 0.3477 0.2877 0.2877 0.3791 0.2786 0.2786 0.2753 0.2753 0.2795 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.34416404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73453182 PAW double counting = 1700.25708407 -1600.07539122 entropy T*S EENTRO = -0.32192853 eigenvalues EBANDS = -525.66616733 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05749055 eV energy without entropy = -38.73556201 energy(sigma->0) = -38.95018104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 223 total energy-change (2. order) :-0.5391663E-04 (-0.4088327E-05) number of electron 64.0000039 magnetization augmentation part -0.5562368 magnetization Broyden mixing: rms(total) = 0.11339E-01 rms(broyden)= 0.11335E-01 rms(prec ) = 0.15545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7325 5.1197 3.2360 2.3810 1.9435 1.0383 1.0383 1.0641 0.7858 0.7858 0.7741 0.7741 0.6058 0.6058 0.3603 0.3603 0.6054 0.2877 0.2877 0.3477 0.3477 0.4300 0.4300 0.3789 0.2786 0.2786 0.2753 0.2753 0.2796 0.1688 0.1688 0.0723 0.1081 0.1081 0.1306 0.1306 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.33348499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73395875 PAW double counting = 1700.20408498 -1600.02222676 entropy T*S EENTRO = -0.32132052 eigenvalues EBANDS = -525.67710060 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05754446 eV energy without entropy = -38.73622394 energy(sigma->0) = -38.95043762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5278846E-05 (-0.2518682E-05) number of electron 64.0000039 magnetization augmentation part -0.5562368 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.28744676 -Hartree energ DENC = -1292.34309737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73416292 PAW double counting = 1700.18687681 -1600.00508361 entropy T*S EENTRO = -0.32154284 eigenvalues EBANDS = -525.66741034 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05754974 eV energy without entropy = -38.73600690 energy(sigma->0) = -38.95036880 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8435 2 -74.0323 3 -74.1500 4 -96.2327 5 -95.8682 6 -96.0853 7 -95.5537 8 -94.7971 9 -95.7455 10 -79.0061 11 -39.8872 12 -40.6888 13 -39.8688 14 -40.7886 15 -40.0286 16 -40.3467 17 -40.3536 18 -40.8544 19 -40.3624 20 -42.8781 21 -40.7683 22 -40.9509 23 -40.9471 24 -40.3261 25 -41.0096 26 -40.7508 27 -41.0334 28 -40.6286 29 -41.0144 E-fermi : -4.8662 XC(G=0): -3.1465 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 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occupation 1 -19.7446 2.00000 2 -16.5893 2.00000 3 -16.3705 2.00000 4 -16.3472 2.00000 5 -12.9904 2.00000 6 -11.7464 2.00000 7 -11.6439 2.00000 8 -11.5801 2.00000 9 -11.5377 2.00000 10 -10.9885 2.00000 11 -7.2894 2.00000 12 -7.1933 2.00000 13 -6.5795 2.00000 14 -6.4918 2.00000 15 -6.4253 2.00000 16 -6.3440 2.00000 17 -5.9819 2.00000 18 -5.6956 2.00000 19 -5.5878 2.00000 20 -5.4060 2.00091 21 -5.3574 2.00281 22 -5.1988 2.04037 23 -5.1558 2.05981 24 -5.0687 2.05273 25 -5.0394 2.01004 26 -4.9945 1.87552 27 -4.9885 1.85038 28 -4.9525 1.66021 29 -4.9157 1.40500 30 -4.9099 1.36023 31 -4.9004 1.28486 32 -4.8683 1.01749 33 -4.8645 0.98561 34 -4.8563 0.91599 35 -4.8281 0.68403 36 -4.8056 0.51210 37 -4.7700 0.28123 38 -4.7509 0.18151 39 -4.6741 -0.04101 40 -4.6298 -0.07033 41 -4.5713 -0.05752 42 -4.4335 -0.00910 43 -4.3260 -0.00090 44 -4.2421 -0.00009 45 -4.1769 -0.00001 46 -4.0850 -0.00000 47 -3.9671 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7446 2.00000 2 -16.5893 2.00000 3 -16.3705 2.00000 4 -16.3472 2.00000 5 -12.9904 2.00000 6 -11.7462 2.00000 7 -11.6440 2.00000 8 -11.5801 2.00000 9 -11.5378 2.00000 10 -10.9885 2.00000 11 -7.2884 2.00000 12 -7.1932 2.00000 13 -6.5788 2.00000 14 -6.4939 2.00000 15 -6.4232 2.00000 16 -6.3457 2.00000 17 -5.9785 2.00000 18 -5.7022 2.00000 19 -5.5830 2.00000 20 -5.4169 2.00069 21 -5.3399 2.00408 22 -5.2023 2.03880 23 -5.1258 2.06941 24 -5.0967 2.06914 25 -5.0646 2.04851 26 -5.0214 1.96729 27 -4.9790 1.80659 28 -4.9470 1.62575 29 -4.9369 1.55852 30 -4.9288 1.50178 31 -4.9041 1.31398 32 -4.8761 1.08327 33 -4.8506 0.86805 34 -4.8365 0.75192 35 -4.8264 0.67020 36 -4.7857 0.37631 37 -4.7663 0.26014 38 -4.7526 0.18951 39 -4.6495 -0.06354 40 -4.6187 -0.07086 41 -4.5573 -0.05127 42 -4.4385 -0.00996 43 -4.3287 -0.00096 44 -4.2453 -0.00010 45 -4.1830 -0.00002 46 -4.0852 -0.00000 47 -3.9660 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7445 2.00000 2 -16.5893 2.00000 3 -16.3705 2.00000 4 -16.3472 2.00000 5 -12.9904 2.00000 6 -11.7462 2.00000 7 -11.6440 2.00000 8 -11.5801 2.00000 9 -11.5377 2.00000 10 -10.9885 2.00000 11 -7.2892 2.00000 12 -7.1934 2.00000 13 -6.5790 2.00000 14 -6.4920 2.00000 15 -6.4252 2.00000 16 -6.3436 2.00000 17 -5.9818 2.00000 18 -5.6964 2.00000 19 -5.5883 2.00000 20 -5.4050 2.00093 21 -5.3576 2.00280 22 -5.1605 2.05780 23 -5.1529 2.06098 24 -5.1018 2.07019 25 -5.0677 2.05178 26 -5.0159 1.95122 27 -4.9611 1.71126 28 -4.9488 1.63693 29 -4.9176 1.41958 30 -4.9134 1.38761 31 -4.8986 1.27008 32 -4.8758 1.08143 33 -4.8593 0.94150 34 -4.8473 0.84083 35 -4.8229 0.64260 36 -4.7996 0.46935 37 -4.7627 0.24095 38 -4.7511 0.18254 39 -4.6727 -0.04278 40 -4.6306 -0.07020 41 -4.5767 -0.05984 42 -4.4344 -0.00925 43 -4.3290 -0.00097 44 -4.2421 -0.00009 45 -4.1778 -0.00001 46 -4.0889 -0.00000 47 -3.9580 -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 13.920 16.716 -0.000 0.001 0.000 0.000 -0.002 0.000 16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.356 0.002 0.001 -10.202 0.003 0.002 0.001 0.001 0.002 -7.356 0.006 0.003 -10.203 0.008 0.000 0.000 0.001 0.006 -7.338 0.002 0.008 -10.176 0.000 0.001 -10.202 0.003 0.002 -13.504 0.004 0.003 -0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.013 0.000 0.000 0.002 0.008 -10.176 0.003 0.013 -13.463 total augmentation occupancy for first ion, spin component: 1 2.805 -0.462 -0.069 0.243 -0.002 0.012 -0.033 -0.001 -0.462 0.187 0.088 -0.320 0.006 -0.011 0.032 -0.001 -0.069 0.088 1.092 -0.039 0.064 -0.048 0.027 -0.023 0.243 -0.320 -0.039 1.180 0.031 0.027 -0.091 0.009 -0.002 0.006 0.064 0.031 1.288 -0.023 0.009 -0.061 0.012 -0.011 -0.048 0.027 -0.023 0.003 -0.003 0.002 -0.033 0.032 0.027 -0.091 0.009 -0.003 0.009 -0.001 -0.001 -0.001 -0.023 0.009 -0.061 0.002 -0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -228.73580 89.98748 -321.54121 6.60687 -54.61538 5.89229 Hartree 363.20661 653.61682 274.64051 -3.21031 -55.36397 -3.94888 E(xc) -195.12746 -195.31805 -195.09658 -0.09863 -0.32899 -0.04240 Local -768.30001 -1372.41132 -583.26936 -8.90511 108.49518 -7.21802 n-local 165.65244 171.92128 164.20019 3.12563 4.61664 1.38731 augment -33.38694 -34.14697 -32.92300 -0.62455 -0.51751 -0.15566 Kinetic 664.76410 655.58887 661.07106 7.48227 4.20546 4.93340 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.4577750 -25.2926025 -27.4490886 4.3761575 6.4914375 0.8480501 in kB -19.6250219 -18.7607566 -20.3603275 3.2460094 4.8150157 0.6290401 external PRESSURE = -19.5820353 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.152E+02 0.375E+01 0.197E+02 -.146E+02 -.140E+01 -.286E+02 -.675E-01 -.357E+01 0.136E+02 0.108E-01 0.210E-01 -.187E-01 0.174E+02 0.210E+02 -.231E+02 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9.80310 -1.281573 0.112636 -2.201419 11.94245 1.40223 7.02411 -3.699244 -6.132612 -4.657071 0.41121 9.12603 3.97007 1.938222 -2.042597 -0.874715 2.20153 5.28228 4.67927 -0.219968 0.092785 0.078460 1.37993 7.50007 3.65819 -1.242102 1.854677 0.521465 7.62033 7.86560 2.11635 -0.055311 -0.043883 0.088097 5.13669 1.61681 4.78161 -1.625447 -1.127136 1.464825 12.64528 10.75108 9.75296 -0.097162 -0.850833 -0.703324 1.71388 9.66405 0.70609 -0.165357 0.058951 0.400853 4.12231 8.92953 4.06464 -0.375503 0.211174 0.015802 4.48290 6.61407 8.84711 0.326458 0.090475 0.010327 10.09709 9.09393 9.99805 0.205746 0.367687 -0.107541 14.96605 3.79949 6.43503 0.659675 0.004088 1.008626 12.44233 2.38180 7.61884 3.470167 6.452229 3.416754 10.00846 3.78511 5.57838 0.156370 -0.656531 -0.209360 11.73943 2.20203 4.43744 0.212711 -0.743776 0.985115 0.45008 10.88080 9.02276 1.394592 1.859823 -2.745386 12.28317 4.22339 9.34615 0.319489 -0.073185 -0.050432 13.29096 9.36882 8.26342 0.871960 -0.891687 1.786368 7.44236 9.76915 8.87470 -0.494703 -2.029007 0.093865 6.85958 7.91881 8.83891 0.179703 1.905457 0.035029 12.77331 0.12827 4.20466 -0.389044 1.037364 0.380930 8.31867 2.47957 3.77390 -0.162475 0.747939 0.538287 ----------------------------------------------------------------------------------- total drift: 0.007522 0.011859 -0.006051 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0575497433 eV energy without entropy= -38.7360069043 energy(sigma->0) = -38.95036880 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.595 0.001 2.719 2 1.137 1.570 0.000 2.708 3 1.142 1.560 0.000 2.702 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.403 6 0.948 0.469 0.000 1.417 7 0.938 0.446 0.005 1.389 8 0.922 0.658 0.058 1.638 9 0.939 0.459 0.009 1.406 10 1.324 2.516 0.000 3.840 11 0.111 0.000 0.000 0.111 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.100 0.000 0.000 0.100 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.188 0.001 0.000 0.190 21 0.093 0.000 0.000 0.093 22 0.092 0.000 0.000 0.092 23 0.093 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.094 0.000 0.000 0.094 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.14 0.08 22.54 total amount of memory used by VASP MPI-rank0 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 39.032 User time (sec): 37.237 System time (sec): 1.795 Elapsed time (sec): 39.142 Maximum memory used (kb): 1238296. Average memory used (kb): N/A Minor page faults: 226575 Major page faults: 0 Voluntary context switches: 509