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 23:30:21 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 0.781- 3 0.475 0.416 0.435- 4 0.087 0.314 0.771- 5 0.253 0.061 0.491- 6 0.435 0.120 0.836- 7 0.190 0.011 0.817- 8 0.796 0.117 0.585- 20 1.25 9 0.027 0.760 0.331- 10 0.146 0.441 0.390- 11 0.092 0.625 0.305- 12 0.508 0.656 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 0.830 0.198 0.635- 8 1.25 21 0.667 0.315 0.465- 22 0.783 0.183 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 0.206 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) 0.077445720 0.980989830 0.641582030 0.960427210 0.655990010 0.781484350 0.474689230 0.415532100 0.435126750 0.086927620 0.313603570 0.770799480 0.252721940 0.060871730 0.491480060 0.434614870 0.120213070 0.836413550 0.190020130 0.011462290 0.816900360 0.796202440 0.116833160 0.585342190 0.027469350 0.760473510 0.330825220 0.146384800 0.440716760 0.389897230 0.091865160 0.625045540 0.304959660 0.507944010 0.655512170 0.176303640 0.342411940 0.134757040 0.398464200 0.842965280 0.895943860 0.812756150 0.114215690 0.805354170 0.058827700 0.274773510 0.744146200 0.338716330 0.298819930 0.551186310 0.737268510 0.673109080 0.757846580 0.833178820 0.997556790 0.316734780 0.536218770 0.829534270 0.198426800 0.634915800 0.667390290 0.315382310 0.464828570 0.782665840 0.183485740 0.369782830 0.030051670 0.906709690 0.751900970 0.818918700 0.351935180 0.778850910 0.886117820 0.780704060 0.688618850 0.496189330 0.814069220 0.739557310 0.457339290 0.659873740 0.736579130 0.851688070 0.010551410 0.350345790 0.554825300 0.206412710 0.314486870 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) 0.07744572 0.98098983 0.64158203 0.96042721 0.65599001 0.78148435 0.47468923 0.41553210 0.43512675 0.08692762 0.31360357 0.77079948 0.25272194 0.06087173 0.49148006 0.43461487 0.12021307 0.83641355 0.19002013 0.01146229 0.81690036 0.79620244 0.11683316 0.58534219 0.02746935 0.76047351 0.33082522 0.14638480 0.44071676 0.38989723 0.09186516 0.62504554 0.30495966 0.50794401 0.65551217 0.17630364 0.34241194 0.13475704 0.39846420 0.84296528 0.89594386 0.81275615 0.11421569 0.80535417 0.05882770 0.27477351 0.74414620 0.33871633 0.29881993 0.55118631 0.73726851 0.67310908 0.75784658 0.83317882 0.99755679 0.31673478 0.53621877 0.82953427 0.19842680 0.63491580 0.66739029 0.31538231 0.46482857 0.78266584 0.18348574 0.36978283 0.03005167 0.90670969 0.75190097 0.81891870 0.35193518 0.77885091 0.88611782 0.78070406 0.68861885 0.49618933 0.81406922 0.73955731 0.45733929 0.65987374 0.73657913 0.85168807 0.01055141 0.35034579 0.55482530 0.20641271 0.31448687 position of ions in cartesian coordinates (Angst): 1.16168580 11.77187796 7.69898436 14.40640815 7.87188012 9.37781220 7.12033845 4.98638520 5.22152100 1.30391430 3.76324284 9.24959376 3.79082910 0.73046076 5.89776072 6.51922305 1.44255684 10.03696260 2.85030195 0.13754748 9.80280432 11.94303660 1.40199792 7.02410628 0.41204025 9.12568212 3.96990264 2.19577200 5.28860112 4.67876676 1.37797740 7.50054648 3.65951592 7.61916015 7.86614604 2.11564368 5.13617910 1.61708448 4.78157040 12.64447920 10.75132632 9.75307380 1.71323535 9.66425004 0.70593240 4.12160265 8.92975440 4.06459596 4.48229895 6.61423572 8.84722212 10.09663620 9.09415896 9.99814584 14.96335185 3.80081736 6.43462524 12.44301405 2.38112160 7.61898960 10.01085435 3.78458772 5.57794284 11.73998760 2.20182888 4.43739396 0.45077505 10.88051628 9.02281164 12.28378050 4.22322216 9.34621092 13.29176730 9.36844872 8.26342620 7.44283995 9.76883064 8.87468772 6.86008935 7.91848488 8.83894956 12.77532105 0.12661692 4.20414948 8.32237950 2.47695252 3.77384244 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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 2428 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 : 376 total energy-change (2. order) : 0.2833711E+03 (-0.1424559E+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 = -460.27061594 -Hartree energ DENC = -1265.48429384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51593614 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00640601 eigenvalues EBANDS = -229.06173135 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.37108256 eV energy without entropy = 283.36467656 energy(sigma->0) = 283.36894723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2526992E+03 (-0.2445669E+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 = -460.27061594 -Hartree energ DENC = -1265.48429384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51593614 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00956662 eigenvalues EBANDS = -481.74500839 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.67183289 eV energy without entropy = 30.68139951 energy(sigma->0) = 30.67502176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.7483487E+02 (-0.6350071E+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 = -460.27061594 -Hartree energ DENC = -1265.48429384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51593614 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04860840 eigenvalues EBANDS = -556.63805055 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.16303425 eV energy without entropy = -44.21164265 energy(sigma->0) = -44.17923705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1323771E+02 (-0.9940381E+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 = -460.27061594 -Hartree energ DENC = -1265.48429384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51593614 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17166326 eigenvalues EBANDS = -569.65548464 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40073999 eV energy without entropy = -57.22907673 energy(sigma->0) = -57.34351891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1511117E+01 (-0.1427031E+01) number of electron 64.0000081 magnetization augmentation part 0.7940772 magnetization Broyden mixing: rms(total) = 0.26211E+01 rms(broyden)= 0.26198E+01 rms(prec ) = 0.37321E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1265.48429384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.51593614 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15402087 eigenvalues EBANDS = -571.18424438 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91185735 eV energy without entropy = -58.75783648 energy(sigma->0) = -58.86051706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5813758E+02 (-0.6711046E+02) number of electron 63.9999979 magnetization augmentation part -2.1249854 magnetization Broyden mixing: rms(total) = 0.47755E+01 rms(broyden)= 0.47728E+01 rms(prec ) = 0.64856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1411.36063243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.67747596 PAW double counting = 1866.37965647 -1767.13071748 entropy T*S EENTRO = -0.00386898 eigenvalues EBANDS = -490.98672562 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -117.04943658 eV energy without entropy = -117.04556760 energy(sigma->0) = -117.04814692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.6238730E+02 (-0.6471381E+01) number of electron 64.0000055 magnetization augmentation part -1.0443544 magnetization Broyden mixing: rms(total) = 0.28222E+01 rms(broyden)= 0.28212E+01 rms(prec ) = 0.38591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2418 0.2418 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1311.29348240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.02912456 PAW double counting = 1723.34971097 -1623.38663333 entropy T*S EENTRO = 0.11284372 eigenvalues EBANDS = -524.84907314 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.66213413 eV energy without entropy = -54.77497785 energy(sigma->0) = -54.69974870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.7585378E+01 (-0.2993431E+01) number of electron 64.0000056 magnetization augmentation part -0.8539244 magnetization Broyden mixing: rms(total) = 0.24704E+01 rms(broyden)= 0.24701E+01 rms(prec ) = 0.34029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2966 0.3617 0.2641 0.2641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1306.79611525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.76924823 PAW double counting = 1721.01356414 -1621.01260133 entropy T*S EENTRO = 0.01571447 eigenvalues EBANDS = -521.44194157 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.07675581 eV energy without entropy = -47.09247028 energy(sigma->0) = -47.08199397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.3208231E+01 (-0.5810514E+00) number of electron 64.0000044 magnetization augmentation part -1.1343991 magnetization Broyden mixing: rms(total) = 0.23560E+01 rms(broyden)= 0.23558E+01 rms(prec ) = 0.32350E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3829 0.4527 0.4527 0.3130 0.3130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1309.21052078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.85288953 PAW double counting = 1699.86784376 -1599.90772636 entropy T*S EENTRO = -0.01488356 eigenvalues EBANDS = -515.83150244 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.86852435 eV energy without entropy = -43.85364079 energy(sigma->0) = -43.86356317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2142015E+01 (-0.1014997E+02) number of electron 63.9999992 magnetization augmentation part -0.9521873 magnetization Broyden mixing: rms(total) = 0.31203E+01 rms(broyden)= 0.31175E+01 rms(prec ) = 0.42194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3780 0.4902 0.4902 0.3462 0.3462 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1298.14395848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.22870714 PAW double counting = 1622.65411210 -1522.63124469 entropy T*S EENTRO = 0.01475936 eigenvalues EBANDS = -528.50829027 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.01053934 eV energy without entropy = -46.02529870 energy(sigma->0) = -46.01545913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2688332E+01 (-0.2246527E+01) number of electron 63.9999997 magnetization augmentation part -0.8277557 magnetization Broyden mixing: rms(total) = 0.34764E+01 rms(broyden)= 0.34759E+01 rms(prec ) = 0.48153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3818 0.6049 0.6049 0.3365 0.3365 0.2039 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1286.91143066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.63430639 PAW double counting = 1596.71498293 -1496.53339832 entropy T*S EENTRO = 0.04216699 eigenvalues EBANDS = -542.02087449 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -48.69887166 eV energy without entropy = -48.74103865 energy(sigma->0) = -48.71292733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4523645E+01 (-0.3709650E+01) number of electron 64.0000068 magnetization augmentation part 0.2866162 magnetization Broyden mixing: rms(total) = 0.22990E+01 rms(broyden)= 0.22976E+01 rms(prec ) = 0.32395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3686 0.8798 0.3377 0.3377 0.3350 0.3350 0.1775 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1281.60342111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.19042632 PAW double counting = 1637.75137144 -1537.52449941 entropy T*S EENTRO = -0.02167082 eigenvalues EBANDS = -542.34280867 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.17522675 eV energy without entropy = -44.15355593 energy(sigma->0) = -44.16800314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.3245987E+01 (-0.1519761E+01) number of electron 64.0000053 magnetization augmentation part 0.0716954 magnetization Broyden mixing: rms(total) = 0.17954E+01 rms(broyden)= 0.17949E+01 rms(prec ) = 0.25437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3844 1.1005 0.3564 0.3564 0.3387 0.3387 0.2019 0.2019 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1289.90601667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.51732456 PAW double counting = 1668.85885068 -1568.70603260 entropy T*S EENTRO = -0.16709466 eigenvalues EBANDS = -530.90164684 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.92924004 eV energy without entropy = -40.76214538 energy(sigma->0) = -40.87354182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.1258056E+01 (-0.4905805E+00) number of electron 63.9999997 magnetization augmentation part -0.9190797 magnetization Broyden mixing: rms(total) = 0.23184E+01 rms(broyden)= 0.23171E+01 rms(prec ) = 0.31188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3692 1.1967 0.3696 0.3696 0.3434 0.3434 0.2907 0.1382 0.1382 0.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1296.55398807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.80934566 PAW double counting = 1691.96706849 -1591.85538048 entropy T*S EENTRO = -0.07888535 eigenvalues EBANDS = -523.33471982 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.67118407 eV energy without entropy = -39.59229872 energy(sigma->0) = -39.64488896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.5981106E-01 (-0.4752592E+00) number of electron 64.0000057 magnetization augmentation part -0.6797342 magnetization Broyden mixing: rms(total) = 0.15925E+01 rms(broyden)= 0.15884E+01 rms(prec ) = 0.22197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3606 1.2618 0.3627 0.3627 0.3729 0.3729 0.3090 0.1982 0.1449 0.1449 0.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1297.48894276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.78425850 PAW double counting = 1709.61332461 -1609.48871392 entropy T*S EENTRO = -0.06297863 eigenvalues EBANDS = -522.46331844 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.73099514 eV energy without entropy = -39.66801651 energy(sigma->0) = -39.71000226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1443056E+00 (-0.5614824E+00) number of electron 64.0000010 magnetization augmentation part -0.9623284 magnetization Broyden mixing: rms(total) = 0.18989E+01 rms(broyden)= 0.18968E+01 rms(prec ) = 0.25820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3707 1.2417 0.7155 0.3573 0.3573 0.3309 0.2964 0.2964 0.1534 0.1534 0.1241 0.0512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1297.50378854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.63033345 PAW double counting = 1705.70906306 -1605.59072488 entropy T*S EENTRO = -0.14258646 eigenvalues EBANDS = -522.06436164 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.58668950 eV energy without entropy = -39.44410303 energy(sigma->0) = -39.53916068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2564608E+00 (-0.3239762E+00) number of electron 64.0000061 magnetization augmentation part -0.2541516 magnetization Broyden mixing: rms(total) = 0.11332E+01 rms(broyden)= 0.11307E+01 rms(prec ) = 0.16076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3783 1.3131 0.8964 0.3576 0.3576 0.3671 0.3177 0.3177 0.1520 0.1520 0.1635 0.0983 0.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1294.28573933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.41122577 PAW double counting = 1706.10227751 -1605.94906598 entropy T*S EENTRO = -0.09205258 eigenvalues EBANDS = -524.89224957 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.33022867 eV energy without entropy = -39.23817609 energy(sigma->0) = -39.29954448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1300130E+00 (-0.2301586E+00) number of electron 64.0000062 magnetization augmentation part -0.5108427 magnetization Broyden mixing: rms(total) = 0.14419E+01 rms(broyden)= 0.14406E+01 rms(prec ) = 0.19696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3962 1.6211 0.8122 0.5480 0.3578 0.3578 0.3183 0.3183 0.1547 0.1547 0.1950 0.1587 0.1077 0.0470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1294.08513764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.26957532 PAW double counting = 1713.87235913 -1613.70486263 entropy T*S EENTRO = -0.02241668 eigenvalues EBANDS = -525.16513468 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.46024170 eV energy without entropy = -39.43782501 energy(sigma->0) = -39.45276947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2172659E+00 (-0.5552467E-01) number of electron 64.0000062 magnetization augmentation part -0.5051536 magnetization Broyden mixing: rms(total) = 0.12538E+01 rms(broyden)= 0.12536E+01 rms(prec ) = 0.17212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4217 1.5867 1.2501 0.3602 0.3602 0.4449 0.4449 0.3236 0.3236 0.1552 0.1552 0.1724 0.1724 0.1071 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1293.99246430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.18521393 PAW double counting = 1714.46241467 -1614.28730987 entropy T*S EENTRO = -0.12433698 eigenvalues EBANDS = -524.86186878 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.24297583 eV energy without entropy = -39.11863886 energy(sigma->0) = -39.20153018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.7287899E-01 (-0.6196424E-01) number of electron 64.0000064 magnetization augmentation part -0.2637390 magnetization Broyden mixing: rms(total) = 0.11901E+01 rms(broyden)= 0.11896E+01 rms(prec ) = 0.16453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4464 1.9670 1.3714 0.5169 0.5169 0.3603 0.3603 0.3140 0.3140 0.2099 0.1542 0.1542 0.1499 0.1499 0.1094 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.39509513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.02907780 PAW double counting = 1709.77383556 -1609.59309573 entropy T*S EENTRO = -0.09651235 eigenvalues EBANDS = -526.40944048 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.31585482 eV energy without entropy = -39.21934248 energy(sigma->0) = -39.28368404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2922323E+00 (-0.6011409E-01) number of electron 64.0000068 magnetization augmentation part -0.1407648 magnetization Broyden mixing: rms(total) = 0.11131E+01 rms(broyden)= 0.11125E+01 rms(prec ) = 0.15373E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4324 1.9757 1.4054 0.5286 0.5286 0.3603 0.3603 0.3219 0.3219 0.2475 0.1570 0.1570 0.1399 0.1399 0.1283 0.0992 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1290.33104625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85518435 PAW double counting = 1706.17873149 -1605.98132551 entropy T*S EENTRO = -0.14511101 eigenvalues EBANDS = -528.55989571 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.60808714 eV energy without entropy = -39.46297613 energy(sigma->0) = -39.55971680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) : 0.3680151E+00 (-0.2175714E-01) number of electron 64.0000066 magnetization augmentation part -0.1816890 magnetization Broyden mixing: rms(total) = 0.10799E+01 rms(broyden)= 0.10798E+01 rms(prec ) = 0.14991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4280 1.9971 1.4859 0.3601 0.3601 0.5103 0.5103 0.3299 0.3299 0.3064 0.1576 0.1576 0.1815 0.1815 0.1484 0.1123 0.1008 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1291.74058154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.89314226 PAW double counting = 1703.40603447 -1603.22668825 entropy T*S EENTRO = -0.14650267 eigenvalues EBANDS = -526.80085175 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.24007199 eV energy without entropy = -39.09356932 energy(sigma->0) = -39.19123777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.1656838E+00 (-0.1433642E-01) number of electron 64.0000054 magnetization augmentation part -0.3465738 magnetization Broyden mixing: rms(total) = 0.67033E+00 rms(broyden)= 0.67016E+00 rms(prec ) = 0.94710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4269 2.0793 1.4520 0.5517 0.5517 0.3600 0.3600 0.3377 0.3377 0.3355 0.2294 0.2294 0.1581 0.1581 0.1419 0.1419 0.1143 0.0981 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.48990170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92508655 PAW double counting = 1702.34805031 -1602.17832543 entropy T*S EENTRO = -0.24038468 eigenvalues EBANDS = -525.81428872 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07438819 eV energy without entropy = -38.83400351 energy(sigma->0) = -38.99425996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2833202E-01 (-0.3827067E-02) number of electron 64.0000054 magnetization augmentation part -0.3954065 magnetization Broyden mixing: rms(total) = 0.49030E+00 rms(broyden)= 0.49020E+00 rms(prec ) = 0.68310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4340 2.0387 1.5479 0.6525 0.6525 0.3601 0.3601 0.3336 0.3336 0.3540 0.3540 0.2473 0.1576 0.1576 0.1434 0.1434 0.1456 0.1164 0.1009 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.49694492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.89616514 PAW double counting = 1702.25086074 -1602.07973827 entropy T*S EENTRO = -0.27661138 eigenvalues EBANDS = -525.71516297 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04605617 eV energy without entropy = -38.76944479 energy(sigma->0) = -38.95385238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1631631E-01 (-0.3483435E-02) number of electron 64.0000055 magnetization augmentation part -0.3793784 magnetization Broyden mixing: rms(total) = 0.52328E+00 rms(broyden)= 0.52317E+00 rms(prec ) = 0.72411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4525 1.9790 1.7504 0.8021 0.8021 0.3601 0.3601 0.4440 0.4440 0.3262 0.3262 0.2656 0.1580 0.1580 0.1755 0.1467 0.1467 0.1449 0.1135 0.0991 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.30568590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84749917 PAW double counting = 1701.96661623 -1601.79231232 entropy T*S EENTRO = -0.25245300 eigenvalues EBANDS = -525.90141215 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06237248 eV energy without entropy = -38.80991948 energy(sigma->0) = -38.97822148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2045430E-01 (-0.7959506E-02) number of electron 64.0000049 magnetization augmentation part -0.4970695 magnetization Broyden mixing: rms(total) = 0.24520E+00 rms(broyden)= 0.24492E+00 rms(prec ) = 0.33997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4588 2.1160 1.7479 0.8758 0.8758 0.3601 0.3601 0.4777 0.4777 0.3288 0.3288 0.3238 0.2074 0.1580 0.1580 0.1590 0.1475 0.1475 0.1250 0.1140 0.0994 0.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.56729397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82316325 PAW double counting = 1701.48535895 -1601.31211869 entropy T*S EENTRO = -0.29818978 eigenvalues EBANDS = -525.54821342 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04191817 eV energy without entropy = -38.74372839 energy(sigma->0) = -38.94252158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1651179E-01 (-0.2107204E-01) number of electron 64.0000035 magnetization augmentation part -0.6762807 magnetization Broyden mixing: rms(total) = 0.44714E+00 rms(broyden)= 0.44656E+00 rms(prec ) = 0.60165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4405 2.1078 1.7100 0.8849 0.8849 0.3601 0.3601 0.4556 0.4556 0.3302 0.3302 0.3614 0.2216 0.1579 0.1579 0.1543 0.1459 0.1459 0.0469 0.1211 0.1115 0.0982 0.0881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.86966553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81232568 PAW double counting = 1700.17073283 -1599.99865674 entropy T*S EENTRO = -0.35029080 eigenvalues EBANDS = -525.19825091 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05842996 eV energy without entropy = -38.70813917 energy(sigma->0) = -38.94166636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 413 total energy-change (2. order) :-0.1302501E-01 (-0.1863323E-02) number of electron 64.0000030 magnetization augmentation part -0.7043205 magnetization Broyden mixing: rms(total) = 0.66437E+00 rms(broyden)= 0.66427E+00 rms(prec ) = 0.89815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4502 2.1153 1.8327 0.8077 0.8077 0.3827 0.5416 0.5416 0.3601 0.3601 0.4003 0.3265 0.3265 0.1581 0.1581 0.2039 0.2039 0.1476 0.1476 0.0469 0.1432 0.1296 0.1130 0.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.89230140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81980459 PAW double counting = 1699.47858447 -1599.30641767 entropy T*S EENTRO = -0.35312628 eigenvalues EBANDS = -525.19337418 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07145497 eV energy without entropy = -38.71832870 energy(sigma->0) = -38.95374621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2444936E-01 (-0.1722891E-02) number of electron 64.0000026 magnetization augmentation part -0.7502777 magnetization Broyden mixing: rms(total) = 0.93029E+00 rms(broyden)= 0.93022E+00 rms(prec ) = 0.12589E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4628 2.0822 1.7407 0.9770 0.9770 0.6565 0.6565 0.3600 0.3600 0.3382 0.3382 0.3630 0.3274 0.3274 0.2315 0.2315 0.1581 0.1581 0.0469 0.1457 0.1457 0.1416 0.1311 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.95235971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82670366 PAW double counting = 1699.15921279 -1598.98875282 entropy T*S EENTRO = -0.34912912 eigenvalues EBANDS = -525.16695463 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09590433 eV energy without entropy = -38.74677521 energy(sigma->0) = -38.97952796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.6937400E-01 (-0.1987114E-01) number of electron 64.0000048 magnetization augmentation part -0.4690311 magnetization Broyden mixing: rms(total) = 0.22795E+00 rms(broyden)= 0.22552E+00 rms(prec ) = 0.31616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4963 2.2766 2.2766 0.9565 0.9565 0.8808 0.5871 0.3600 0.3600 0.4913 0.3238 0.3238 0.3285 0.3285 0.3652 0.2267 0.2267 0.1581 0.1581 0.0469 0.1457 0.1457 0.1425 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.15880727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78118327 PAW double counting = 1699.24115849 -1599.05604918 entropy T*S EENTRO = -0.29216788 eigenvalues EBANDS = -525.91722324 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.02653033 eV energy without entropy = -38.73436245 energy(sigma->0) = -38.92914104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3038855E-01 (-0.9860032E-02) number of electron 64.0000039 magnetization augmentation part -0.6353251 magnetization Broyden mixing: rms(total) = 0.20614E+00 rms(broyden)= 0.20591E+00 rms(prec ) = 0.28319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5175 2.2884 2.2884 1.4355 0.9417 0.9417 0.6097 0.6097 0.3601 0.3601 0.3230 0.3230 0.3283 0.3283 0.3638 0.3638 0.2249 0.2249 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.59907987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75433132 PAW double counting = 1698.52120627 -1598.33972465 entropy T*S EENTRO = -0.33408777 eigenvalues EBANDS = -525.43493968 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05691889 eV energy without entropy = -38.72283112 energy(sigma->0) = -38.94555630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2963895E-01 (-0.1688557E-01) number of electron 64.0000050 magnetization augmentation part -0.5578467 magnetization Broyden mixing: rms(total) = 0.54740E+00 rms(broyden)= 0.54699E+00 rms(prec ) = 0.74892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5164 2.3250 2.3250 1.4295 0.9876 0.9876 0.6132 0.6132 0.3600 0.3600 0.3296 0.3296 0.3292 0.3292 0.3699 0.3699 0.2895 0.2271 0.2271 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.53797125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75962313 PAW double counting = 1700.21939452 -1600.03642367 entropy T*S EENTRO = -0.26962049 eigenvalues EBANDS = -525.59693557 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08655783 eV energy without entropy = -38.81693734 energy(sigma->0) = -38.99668434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1855483E-01 (-0.1025813E-02) number of electron 64.0000050 magnetization augmentation part -0.5173623 magnetization Broyden mixing: rms(total) = 0.49453E+00 rms(broyden)= 0.49452E+00 rms(prec ) = 0.67429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5556 2.4942 2.3321 1.6594 1.1594 1.1594 0.7721 0.3600 0.3600 0.5851 0.5122 0.5122 0.3240 0.3240 0.3774 0.3774 0.3289 0.3289 0.2256 0.2256 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.38722395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75913713 PAW double counting = 1700.03322688 -1599.85172711 entropy T*S EENTRO = -0.26729865 eigenvalues EBANDS = -525.72949279 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06800301 eV energy without entropy = -38.80070435 energy(sigma->0) = -38.97890346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2134591E-01 (-0.7408471E-02) number of electron 64.0000045 magnetization augmentation part -0.5068438 magnetization Broyden mixing: rms(total) = 0.14072E+00 rms(broyden)= 0.13955E+00 rms(prec ) = 0.19713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5603 2.9141 2.3230 1.2835 1.2835 1.0675 1.0675 0.3600 0.3600 0.5184 0.5184 0.4725 0.4725 0.3241 0.3241 0.3288 0.3288 0.3562 0.3562 0.2253 0.2253 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.19500690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74598845 PAW double counting = 1698.60269729 -1598.42204700 entropy T*S EENTRO = -0.30712482 eigenvalues EBANDS = -525.84653961 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04665709 eV energy without entropy = -38.73953228 energy(sigma->0) = -38.94428216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.1196569E-01 (-0.4091719E-03) number of electron 64.0000046 magnetization augmentation part -0.4988063 magnetization Broyden mixing: rms(total) = 0.15354E+00 rms(broyden)= 0.15353E+00 rms(prec ) = 0.21357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5883 3.4232 2.2248 1.3181 1.3181 1.0935 1.0935 0.6269 0.6269 0.5633 0.5633 0.3600 0.3600 0.3241 0.3241 0.4394 0.3289 0.3289 0.3706 0.3706 0.2255 0.2255 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.16385449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73150245 PAW double counting = 1698.78498972 -1598.60425427 entropy T*S EENTRO = -0.30296927 eigenvalues EBANDS = -525.87941242 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05862278 eV energy without entropy = -38.75565351 energy(sigma->0) = -38.95763303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.2366202E-02 (-0.5152836E-03) number of electron 64.0000045 magnetization augmentation part -0.5370015 magnetization Broyden mixing: rms(total) = 0.99467E-01 rms(broyden)= 0.99404E-01 rms(prec ) = 0.13474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6067 3.8374 2.2169 1.6773 1.1332 1.1332 0.8552 0.8552 0.7102 0.5844 0.5844 0.3600 0.3600 0.3241 0.3241 0.4385 0.4385 0.3289 0.3289 0.3636 0.3636 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.0993 0.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.30631418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73690818 PAW double counting = 1699.49791039 -1599.31747065 entropy T*S EENTRO = -0.31113198 eigenvalues EBANDS = -525.73153384 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05625658 eV energy without entropy = -38.74512461 energy(sigma->0) = -38.95254592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.9485063E-03 (-0.3149023E-04) number of electron 64.0000045 magnetization augmentation part -0.5388484 magnetization Broyden mixing: rms(total) = 0.92230E-01 rms(broyden)= 0.92223E-01 rms(prec ) = 0.12507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6279 4.0096 2.3380 1.6755 1.2193 1.2193 1.0390 1.0390 0.5717 0.5717 0.6214 0.6214 0.3600 0.3600 0.3240 0.3240 0.3289 0.3289 0.4124 0.4124 0.3632 0.3632 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.0993 0.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.30979641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73707793 PAW double counting = 1699.93312621 -1599.75264249 entropy T*S EENTRO = -0.31239520 eigenvalues EBANDS = -525.72795063 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05720509 eV energy without entropy = -38.74480989 energy(sigma->0) = -38.95307336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.2494328E-03 (-0.2202878E-03) number of electron 64.0000043 magnetization augmentation part -0.5579081 magnetization Broyden mixing: rms(total) = 0.33575E-01 rms(broyden)= 0.33505E-01 rms(prec ) = 0.45883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6483 4.2240 2.4781 1.7383 1.1924 1.1924 1.1651 1.1651 0.7087 0.7087 0.5827 0.5827 0.3600 0.3600 0.4774 0.4774 0.3240 0.3240 0.3289 0.3289 0.3655 0.3655 0.3529 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.0993 0.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.36533411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73896176 PAW double counting = 1700.26745051 -1600.08720043 entropy T*S EENTRO = -0.31876954 eigenvalues EBANDS = -525.66743935 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05695566 eV energy without entropy = -38.73818612 energy(sigma->0) = -38.95069914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7845793E-03 (-0.1147597E-03) number of electron 64.0000043 magnetization augmentation part -0.5465047 magnetization Broyden mixing: rms(total) = 0.35648E-01 rms(broyden)= 0.35563E-01 rms(prec ) = 0.50197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 4.4221 2.6816 1.7087 1.7087 1.1349 1.1349 0.9019 0.9019 0.6796 0.6796 0.6059 0.6059 0.3600 0.3600 0.3240 0.3240 0.4585 0.4585 0.3289 0.3289 0.3628 0.3628 0.3536 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.0993 0.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.29603653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73462343 PAW double counting = 1700.27269167 -1600.09166584 entropy T*S EENTRO = -0.31929178 eigenvalues EBANDS = -525.73343668 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05774024 eV energy without entropy = -38.73844846 energy(sigma->0) = -38.95130964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2656205E-04 (-0.5199413E-04) number of electron 64.0000043 magnetization augmentation part -0.5529646 magnetization Broyden mixing: rms(total) = 0.12335E-01 rms(broyden)= 0.12297E-01 rms(prec ) = 0.16833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6787 4.6161 2.6605 1.7676 1.7676 1.1113 1.1113 1.0387 1.0387 0.6670 0.6670 0.5931 0.5931 0.3600 0.3600 0.5228 0.5228 0.3240 0.3240 0.3289 0.3289 0.3634 0.3634 0.3668 0.3668 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.32080414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73447714 PAW double counting = 1700.46886573 -1600.28762887 entropy T*S EENTRO = -0.31999437 eigenvalues EBANDS = -525.70805778 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05776680 eV energy without entropy = -38.73777242 energy(sigma->0) = -38.95110201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 342 total energy-change (2. order) :-0.1169476E-03 (-0.2084123E-04) number of electron 64.0000043 magnetization augmentation part -0.5603462 magnetization Broyden mixing: rms(total) = 0.11598E-01 rms(broyden)= 0.11577E-01 rms(prec ) = 0.16215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 4.7716 2.8389 2.0138 1.4543 1.4543 1.1125 1.1125 0.8744 0.8744 0.5929 0.5929 0.3600 0.3600 0.5962 0.5962 0.5754 0.3240 0.3240 0.3289 0.3289 0.4340 0.4340 0.3639 0.3639 0.3594 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.34605507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73521365 PAW double counting = 1700.54241387 -1600.36096351 entropy T*S EENTRO = -0.32156416 eigenvalues EBANDS = -525.68230402 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05788375 eV energy without entropy = -38.73631959 energy(sigma->0) = -38.95069569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 259 total energy-change (2. order) :-0.2318141E-04 (-0.2373626E-05) number of electron 64.0000043 magnetization augmentation part -0.5594039 magnetization Broyden mixing: rms(total) = 0.94632E-02 rms(broyden)= 0.94619E-02 rms(prec ) = 0.13285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7293 5.1782 3.0638 2.1157 1.5885 1.5885 1.0609 1.0609 1.0995 1.0995 0.6569 0.6569 0.5954 0.5954 0.3600 0.3600 0.5449 0.5449 0.3240 0.3240 0.3289 0.3289 0.4178 0.4178 0.3626 0.3626 0.3586 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.35085768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73601101 PAW double counting = 1700.54665661 -1600.36510599 entropy T*S EENTRO = -0.32108387 eigenvalues EBANDS = -525.67890250 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05790693 eV energy without entropy = -38.73682305 energy(sigma->0) = -38.95087897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.1448933E-04 (-0.8172022E-05) number of electron 64.0000043 magnetization augmentation part -0.5569135 magnetization Broyden mixing: rms(total) = 0.88245E-02 rms(broyden)= 0.88053E-02 rms(prec ) = 0.12088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7426 5.4499 3.1750 2.1456 1.8712 1.3067 1.3067 1.0297 1.0297 1.0377 0.3600 0.3600 0.7030 0.7030 0.5942 0.5942 0.6250 0.6250 0.3240 0.3240 0.3289 0.3289 0.4541 0.4541 0.4097 0.3632 0.3632 0.3602 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.34107367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73573479 PAW double counting = 1700.44364433 -1600.26193843 entropy T*S EENTRO = -0.32117703 eigenvalues EBANDS = -525.68848690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05792142 eV energy without entropy = -38.73674438 energy(sigma->0) = -38.95086240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.2105637E-04 (-0.8400450E-06) number of electron 64.0000043 magnetization augmentation part -0.5563138 magnetization Broyden mixing: rms(total) = 0.10772E-01 rms(broyden)= 0.10770E-01 rms(prec ) = 0.14803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7543 5.6543 3.1786 2.0651 2.0651 1.2766 1.2766 1.1140 1.0310 1.0310 0.9635 0.6825 0.6825 0.5974 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eigenvalue-minimisations : 188 total energy-change (2. order) : 0.1371592E-04 (-0.1418786E-05) number of electron 64.0000043 magnetization augmentation part -0.5570262 magnetization Broyden mixing: rms(total) = 0.44313E-02 rms(broyden)= 0.44267E-02 rms(prec ) = 0.60362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7619 5.7214 3.2334 2.1601 1.7475 1.7475 1.2772 1.2772 1.0256 1.0256 0.9582 0.7047 0.7047 0.5977 0.5977 0.3600 0.3600 0.6099 0.6099 0.3240 0.3240 0.5355 0.3289 0.3289 0.4269 0.4269 0.3634 0.3634 0.3842 0.3619 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.34374670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73571703 PAW double counting = 1700.37549916 -1600.19370634 entropy T*S EENTRO = -0.32104431 eigenvalues EBANDS = -525.68602311 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05792876 eV energy without entropy = -38.73688445 energy(sigma->0) = -38.95091399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.1061005E-04 (-0.3956837E-06) number of electron 64.0000043 magnetization augmentation part -0.5567684 magnetization Broyden mixing: rms(total) = 0.15923E-02 rms(broyden)= 0.15866E-02 rms(prec ) = 0.21786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7989 5.8667 3.5794 2.2331 2.2331 1.6757 1.6757 1.2080 1.2080 0.9992 0.9992 0.7819 0.7819 0.5972 0.5972 0.6509 0.6509 0.3600 0.3600 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total energy-change (2. order) :-0.5511726E-05 (-0.1969236E-06) number of electron 64.0000043 magnetization augmentation part -0.5567684 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.27061594 -Hartree energ DENC = -1292.34725443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73590033 PAW double counting = 1700.33825445 -1600.15655624 entropy T*S EENTRO = -0.32083710 eigenvalues EBANDS = -525.68282740 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05794488 eV energy without entropy = -38.73710778 energy(sigma->0) = -38.95099918 -------------------------------------------------------------------------------------------------------- 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 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(eV/Angst) ----------------------------------------------------------------------------------- 1.16169 11.77188 7.69898 0.512396 -1.201469 4.774748 14.40641 7.87188 9.37781 -1.061947 1.491870 -1.108526 7.12034 4.98639 5.22152 0.573311 -0.710780 -0.365032 1.30391 3.76324 9.24959 -0.574258 -0.373149 -1.227630 3.79083 0.73046 5.89776 1.385232 0.955121 -1.013448 6.51922 1.44256 10.03696 -0.764481 -0.370856 -0.337101 2.85030 0.13755 9.80280 -1.278865 0.113283 -2.196037 11.94304 1.40200 7.02411 -3.703947 -6.140264 -4.664683 0.41204 9.12568 3.96990 1.934400 -2.040212 -0.870993 2.19577 5.28860 4.67877 -0.220748 0.095929 0.076328 1.37798 7.50055 3.65952 -1.236024 1.848489 0.520005 7.61916 7.86615 2.11564 -0.055150 -0.043535 0.087841 5.13618 1.61708 4.78157 -1.625222 -1.126660 1.465004 12.64448 10.75133 9.75307 -0.097815 -0.849259 -0.701707 1.71324 9.66425 0.70593 -0.164685 0.058788 0.400658 4.12160 8.92975 4.06460 -0.376413 0.211190 0.015707 4.48230 6.61424 8.84722 0.325944 0.090405 0.010447 10.09664 9.09416 9.99815 0.205945 0.368215 -0.107718 14.96335 3.80082 6.43463 0.658168 0.004530 1.006593 12.44301 2.38112 7.61899 3.475520 6.459669 3.423787 10.01085 3.78459 5.57794 0.155930 -0.656462 -0.209448 11.73999 2.20183 4.43739 0.211325 -0.740089 0.986555 0.45078 10.88052 9.02281 1.392513 1.862341 -2.747296 12.28378 4.22322 9.34621 0.321800 -0.072994 -0.050103 13.29177 9.36845 8.26343 0.872142 -0.892970 1.784929 7.44284 9.76883 8.87469 -0.494386 -2.030142 0.094013 6.86009 7.91848 8.83895 0.180546 1.906736 0.035061 12.77532 0.12662 4.20415 -0.387914 1.034271 0.380279 8.32238 2.47695 3.77384 -0.163319 0.748006 0.537764 ----------------------------------------------------------------------------------- total drift: 0.006696 0.007212 -0.008091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0579448781 eV energy without entropy= -38.7371077812 energy(sigma->0) = -38.95099918 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.566 0.000 2.704 3 1.142 1.558 0.000 2.700 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 0.004 1.389 8 0.922 0.658 0.058 1.638 9 0.939 0.459 0.009 1.407 10 1.324 2.524 0.000 3.848 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 10.15 0.08 22.54 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 43.747 User time (sec): 41.749 System time (sec): 1.998 Elapsed time (sec): 43.868 Maximum memory used (kb): 1246088. Average memory used (kb): N/A Minor page faults: 235785 Major page faults: 0 Voluntary context switches: 551