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 2024.09.30 06:37:23 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.461 0.258 0.491- 6 1.64 5 1.64 2 0.529 0.489 0.368- 6 1.64 8 1.65 3 0.316 0.359 0.696- 5 1.64 7 1.65 4 0.265 0.612 0.603- 18 0.96 7 1.65 5 0.328 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.248 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.556 0.651 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.341 0.110 0.656- 5 1.49 10 0.208 0.241 0.495- 5 1.49 11 0.644 0.268 0.318- 6 1.48 12 0.683 0.376 0.537- 6 1.49 13 0.101 0.490 0.744- 7 1.48 14 0.315 0.554 0.852- 7 1.49 15 0.430 0.717 0.315- 8 1.49 16 0.666 0.681 0.263- 8 1.49 17 0.593 0.705 0.494- 8 1.50 18 0.340 0.671 0.597- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.461196770 0.258389100 0.490892330 0.529479830 0.488807820 0.368186530 0.315725060 0.358734140 0.696073540 0.264698990 0.611505530 0.602961460 0.327657710 0.239563940 0.583939910 0.584398150 0.346620430 0.429114110 0.247881980 0.505330790 0.728789230 0.556417560 0.651048660 0.359425120 0.340986100 0.110123100 0.655791550 0.208287270 0.241371420 0.494819360 0.644038490 0.267719990 0.318492530 0.683463010 0.376136510 0.536534140 0.101199620 0.489557100 0.744452350 0.314631610 0.554314200 0.852480030 0.430497160 0.716565290 0.314830650 0.666094530 0.681111720 0.262833520 0.593269840 0.704707230 0.494480320 0.340162490 0.670911020 0.596961360 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46119677 0.25838910 0.49089233 0.52947983 0.48880782 0.36818653 0.31572506 0.35873414 0.69607354 0.26469899 0.61150553 0.60296146 0.32765771 0.23956394 0.58393991 0.58439815 0.34662043 0.42911411 0.24788198 0.50533079 0.72878923 0.55641756 0.65104866 0.35942512 0.34098610 0.11012310 0.65579155 0.20828727 0.24137142 0.49481936 0.64403849 0.26771999 0.31849253 0.68346301 0.37613651 0.53653414 0.10119962 0.48955710 0.74445235 0.31463161 0.55431420 0.85248003 0.43049716 0.71656529 0.31483065 0.66609453 0.68111172 0.26283352 0.59326984 0.70470723 0.49448032 0.34016249 0.67091102 0.59696136 position of ions in cartesian coordinates (Angst): 4.61196770 2.58389100 4.90892330 5.29479830 4.88807820 3.68186530 3.15725060 3.58734140 6.96073540 2.64698990 6.11505530 6.02961460 3.27657710 2.39563940 5.83939910 5.84398150 3.46620430 4.29114110 2.47881980 5.05330790 7.28789230 5.56417560 6.51048660 3.59425120 3.40986100 1.10123100 6.55791550 2.08287270 2.41371420 4.94819360 6.44038490 2.67719990 3.18492530 6.83463010 3.76136510 5.36534140 1.01199620 4.89557100 7.44452350 3.14631610 5.54314200 8.52480030 4.30497160 7.16565290 3.14830650 6.66094530 6.81111720 2.62833520 5.93269840 7.04707230 4.94480320 3.40162490 6.70911020 5.96961360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3668499E+03 (-0.1429853E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2646.15154245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84212389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00342282 eigenvalues EBANDS = -271.64508030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.84990097 eV energy without entropy = 366.84647814 energy(sigma->0) = 366.84876003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3648038E+03 (-0.3527358E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2646.15154245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84212389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00165955 eigenvalues EBANDS = -636.44715383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.04606417 eV energy without entropy = 2.04440461 energy(sigma->0) = 2.04551098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9771729E+02 (-0.9738499E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2646.15154245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84212389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02066603 eigenvalues EBANDS = -734.18345480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67123032 eV energy without entropy = -95.69189635 energy(sigma->0) = -95.67811900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4585227E+01 (-0.4574878E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2646.15154245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84212389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02758733 eigenvalues EBANDS = -738.77560267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25645690 eV energy without entropy = -100.28404423 energy(sigma->0) = -100.26565267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8976076E-01 (-0.8972267E-01) number of electron 50.0000083 magnetization augmentation part 2.6744156 magnetization Broyden mixing: rms(total) = 0.22244E+01 rms(broyden)= 0.22234E+01 rms(prec ) = 0.27362E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2646.15154245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84212389 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02724368 eigenvalues EBANDS = -738.86501978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34621765 eV energy without entropy = -100.37346134 energy(sigma->0) = -100.35529888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8669473E+01 (-0.3100861E+01) number of electron 50.0000069 magnetization augmentation part 2.1116774 magnetization Broyden mixing: rms(total) = 0.11723E+01 rms(broyden)= 0.11720E+01 rms(prec ) = 0.13055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2749.45378937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62623479 PAW double counting = 3106.72170072 -3045.14129662 entropy T*S EENTRO = 0.02330605 eigenvalues EBANDS = -632.16421024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67674446 eV energy without entropy = -91.70005051 energy(sigma->0) = -91.68451314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8198659E+00 (-0.1839004E+00) number of electron 50.0000068 magnetization augmentation part 2.0232174 magnetization Broyden mixing: rms(total) = 0.48431E+00 rms(broyden)= 0.48424E+00 rms(prec ) = 0.59066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 1.1454 1.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2775.83390277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72938145 PAW double counting = 4740.31554923 -4678.84814014 entropy T*S EENTRO = 0.02189711 eigenvalues EBANDS = -606.95297361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85687851 eV energy without entropy = -90.87877562 energy(sigma->0) = -90.86417755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3810270E+00 (-0.5515892E-01) number of electron 50.0000070 magnetization augmentation part 2.0467962 magnetization Broyden mixing: rms(total) = 0.16986E+00 rms(broyden)= 0.16985E+00 rms(prec ) = 0.23072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.2026 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2790.61338522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95604790 PAW double counting = 5446.02012845 -5384.55353890 entropy T*S EENTRO = 0.02113021 eigenvalues EBANDS = -593.01754412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47585147 eV energy without entropy = -90.49698167 energy(sigma->0) = -90.48289487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8642641E-01 (-0.1374859E-01) number of electron 50.0000070 magnetization augmentation part 2.0502864 magnetization Broyden mixing: rms(total) = 0.42848E-01 rms(broyden)= 0.42825E-01 rms(prec ) = 0.85037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 2.3940 1.1065 1.1065 1.5297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2806.68108031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99755423 PAW double counting = 5759.59041304 -5698.18006187 entropy T*S EENTRO = 0.02076100 eigenvalues EBANDS = -577.84832135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38942506 eV energy without entropy = -90.41018605 energy(sigma->0) = -90.39634539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5101622E-02 (-0.4919183E-02) number of electron 50.0000070 magnetization augmentation part 2.0393297 magnetization Broyden mixing: rms(total) = 0.32915E-01 rms(broyden)= 0.32901E-01 rms(prec ) = 0.54797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 2.2649 2.2649 0.9266 1.1290 1.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2815.53916403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37431822 PAW double counting = 5797.62442170 -5736.22929439 entropy T*S EENTRO = 0.02042710 eigenvalues EBANDS = -569.34634224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38432343 eV energy without entropy = -90.40475053 energy(sigma->0) = -90.39113247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3714426E-02 (-0.8068994E-03) number of electron 50.0000070 magnetization augmentation part 2.0426541 magnetization Broyden mixing: rms(total) = 0.12028E-01 rms(broyden)= 0.12025E-01 rms(prec ) = 0.31125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 2.6663 2.0178 1.0379 1.1460 1.2113 1.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2816.07497662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29767562 PAW double counting = 5739.92419076 -5678.49308966 entropy T*S EENTRO = 0.02032970 eigenvalues EBANDS = -568.77347787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38803786 eV energy without entropy = -90.40836756 energy(sigma->0) = -90.39481443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2974439E-02 (-0.6624614E-03) number of electron 50.0000070 magnetization augmentation part 2.0461984 magnetization Broyden mixing: rms(total) = 0.13407E-01 rms(broyden)= 0.13399E-01 rms(prec ) = 0.23756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.6313 2.6313 0.9677 1.1407 1.1407 1.0427 1.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2818.59132349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37699547 PAW double counting = 5742.66666186 -5681.22500850 entropy T*S EENTRO = 0.02005562 eigenvalues EBANDS = -566.34970348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39101230 eV energy without entropy = -90.41106792 energy(sigma->0) = -90.39769751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2569904E-02 (-0.1880371E-03) number of electron 50.0000070 magnetization augmentation part 2.0442310 magnetization Broyden mixing: rms(total) = 0.81662E-02 rms(broyden)= 0.81642E-02 rms(prec ) = 0.15202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 3.3538 2.5259 2.0614 0.9307 1.0843 1.0843 1.0648 1.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2819.57318363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37224751 PAW double counting = 5726.38447199 -5664.94055590 entropy T*S EENTRO = 0.02004803 eigenvalues EBANDS = -565.36792040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39358220 eV energy without entropy = -90.41363023 energy(sigma->0) = -90.40026488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3240165E-02 (-0.1386430E-03) number of electron 50.0000070 magnetization augmentation part 2.0429029 magnetization Broyden mixing: rms(total) = 0.70352E-02 rms(broyden)= 0.70329E-02 rms(prec ) = 0.10286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7008 4.2923 2.4370 2.4370 1.1580 1.1580 1.0619 0.8899 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.10511159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41396524 PAW double counting = 5737.45189762 -5676.00800899 entropy T*S EENTRO = 0.01992737 eigenvalues EBANDS = -563.88080222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39682237 eV energy without entropy = -90.41674973 energy(sigma->0) = -90.40346482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1782755E-02 (-0.3125847E-04) number of electron 50.0000070 magnetization augmentation part 2.0421500 magnetization Broyden mixing: rms(total) = 0.52159E-02 rms(broyden)= 0.52151E-02 rms(prec ) = 0.74922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7846 5.1646 2.6729 2.3845 1.4465 1.0624 1.0624 1.0819 1.0819 0.9442 0.9442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.57383443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42517882 PAW double counting = 5739.26303000 -5677.82111345 entropy T*S EENTRO = 0.01986528 eigenvalues EBANDS = -563.42304155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39860512 eV energy without entropy = -90.41847040 energy(sigma->0) = -90.40522688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1514429E-02 (-0.1089852E-03) number of electron 50.0000070 magnetization augmentation part 2.0445304 magnetization Broyden mixing: rms(total) = 0.42323E-02 rms(broyden)= 0.42268E-02 rms(prec ) = 0.57322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 5.8839 2.7917 2.5797 1.7657 1.0244 1.0244 1.1323 1.1323 0.9892 0.9892 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.42373996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40500061 PAW double counting = 5731.99690954 -5670.55017937 entropy T*S EENTRO = 0.01986399 eigenvalues EBANDS = -563.55928458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40011955 eV energy without entropy = -90.41998354 energy(sigma->0) = -90.40674088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.6369395E-03 (-0.1596418E-04) number of electron 50.0000070 magnetization augmentation part 2.0441547 magnetization Broyden mixing: rms(total) = 0.26880E-02 rms(broyden)= 0.26878E-02 rms(prec ) = 0.33651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8161 6.1467 2.8888 2.2922 2.1520 1.0430 1.0430 1.1670 1.1670 1.0144 1.0144 0.9323 0.9323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.51763486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40720889 PAW double counting = 5734.68486157 -5673.23981296 entropy T*S EENTRO = 0.01988801 eigenvalues EBANDS = -563.46657736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40075649 eV energy without entropy = -90.42064451 energy(sigma->0) = -90.40738583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3002157E-03 (-0.7679909E-05) number of electron 50.0000070 magnetization augmentation part 2.0440289 magnetization Broyden mixing: rms(total) = 0.11552E-02 rms(broyden)= 0.11545E-02 rms(prec ) = 0.15857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 7.0334 3.5391 2.5639 2.2543 1.5288 1.0623 1.0623 1.1557 1.1557 1.0358 1.0358 0.8953 0.8953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.45793905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40308456 PAW double counting = 5735.20837887 -5673.76279119 entropy T*S EENTRO = 0.01986451 eigenvalues EBANDS = -563.52296463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40105671 eV energy without entropy = -90.42092122 energy(sigma->0) = -90.40767821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1870392E-03 (-0.5102125E-05) number of electron 50.0000070 magnetization augmentation part 2.0435280 magnetization Broyden mixing: rms(total) = 0.71809E-03 rms(broyden)= 0.71677E-03 rms(prec ) = 0.93564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9124 7.2691 3.9405 2.6036 2.2041 1.5348 1.0658 1.0658 1.1083 1.1083 1.1170 1.1170 0.9645 0.8929 0.7821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.51338010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40648196 PAW double counting = 5738.03785067 -5676.59315876 entropy T*S EENTRO = 0.01985899 eigenvalues EBANDS = -563.47020671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40124375 eV energy without entropy = -90.42110273 energy(sigma->0) = -90.40786341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3009630E-04 (-0.5025851E-06) number of electron 50.0000070 magnetization augmentation part 2.0435480 magnetization Broyden mixing: rms(total) = 0.60877E-03 rms(broyden)= 0.60870E-03 rms(prec ) = 0.77623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9353 7.4705 4.0113 2.4046 2.4046 1.9087 1.0820 1.0820 1.4352 1.1926 1.1926 1.1389 1.1389 0.8995 0.8344 0.8344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.50245935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40586088 PAW double counting = 5737.41237376 -5675.96755722 entropy T*S EENTRO = 0.01987151 eigenvalues EBANDS = -563.48067364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40127384 eV energy without entropy = -90.42114535 energy(sigma->0) = -90.40789768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.5592221E-04 (-0.1223572E-05) number of electron 50.0000070 magnetization augmentation part 2.0436125 magnetization Broyden mixing: rms(total) = 0.35158E-03 rms(broyden)= 0.35133E-03 rms(prec ) = 0.44788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9580 7.7103 4.4035 2.7588 2.7588 2.1138 1.5649 1.0763 1.0763 1.0355 1.0355 1.1129 1.1129 0.9151 0.9151 0.9030 0.8346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.48524231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40535600 PAW double counting = 5736.13992960 -5674.69495512 entropy T*S EENTRO = 0.01988205 eigenvalues EBANDS = -563.49761018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40132977 eV energy without entropy = -90.42121181 energy(sigma->0) = -90.40795712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7439591E-05 (-0.4334361E-06) number of electron 50.0000070 magnetization augmentation part 2.0436125 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.07615901 -Hartree energ DENC = -2821.48052115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40513412 PAW double counting = 5736.14153776 -5674.69644263 entropy T*S EENTRO = 0.01986984 eigenvalues EBANDS = -563.50222534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40133721 eV energy without entropy = -90.42120704 energy(sigma->0) = -90.40796048 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7049 2 -79.6953 3 -79.6235 4 -79.6435 5 -93.0919 6 -93.1106 7 -92.9722 8 -92.8388 9 -39.6618 10 -39.6174 11 -39.6380 12 -39.6429 13 -39.5713 14 -39.6359 15 -39.7820 16 -39.8012 17 -39.8387 18 -44.0836 E-fermi : -5.7994 XC(G=0): -2.6692 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2173 2.00000 2 -24.0208 2.00000 3 -23.6787 2.00000 4 -23.3502 2.00000 5 -14.1018 2.00000 6 -13.3776 2.00000 7 -12.6692 2.00000 8 -11.6334 2.00000 9 -10.5614 2.00000 10 -9.7395 2.00000 11 -9.4618 2.00000 12 -9.2805 2.00000 13 -9.0134 2.00000 14 -8.6135 2.00000 15 -8.4624 2.00000 16 -8.1855 2.00000 17 -7.9377 2.00000 18 -7.6482 2.00000 19 -7.1485 2.00000 20 -6.8194 2.00000 21 -6.7077 2.00000 22 -6.5405 2.00000 23 -6.4633 2.00003 24 -6.1520 2.03178 25 -5.9535 1.96435 26 -0.0750 0.00000 27 0.0883 0.00000 28 0.5305 0.00000 29 0.6052 0.00000 30 0.7167 0.00000 31 1.1195 0.00000 32 1.4015 0.00000 33 1.5045 0.00000 34 1.5403 0.00000 35 1.7166 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2178 2.00000 2 -24.0213 2.00000 3 -23.6792 2.00000 4 -23.3507 2.00000 5 -14.1020 2.00000 6 -13.3780 2.00000 7 -12.6697 2.00000 8 -11.6337 2.00000 9 -10.5610 2.00000 10 -9.7394 2.00000 11 -9.4644 2.00000 12 -9.2808 2.00000 13 -9.0131 2.00000 14 -8.6140 2.00000 15 -8.4625 2.00000 16 -8.1849 2.00000 17 -7.9385 2.00000 18 -7.6490 2.00000 19 -7.1511 2.00000 20 -6.8206 2.00000 21 -6.7085 2.00000 22 -6.5407 2.00000 23 -6.4665 2.00003 24 -6.1454 2.03450 25 -5.9600 1.98169 26 -0.0241 0.00000 27 0.1484 0.00000 28 0.5465 0.00000 29 0.6419 0.00000 30 0.7645 0.00000 31 0.8850 0.00000 32 1.2617 0.00000 33 1.4332 0.00000 34 1.6253 0.00000 35 1.7239 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.409E+02 0.162E+03 0.515E+02 0.428E+02 -.176E+03 -.577E+02 -.181E+01 0.140E+02 0.617E+01 0.179E-03 0.461E-04 0.568E-03 -.132E+02 -.410E+02 0.126E+03 -.306E+01 0.367E+02 -.137E+03 0.162E+02 0.433E+01 0.104E+02 0.122E-02 0.511E-03 0.520E-03 0.169E+02 0.682E+02 -.162E+03 -.610E+01 -.729E+02 0.177E+03 -.108E+02 0.475E+01 -.159E+02 0.203E-03 -.664E-03 0.353E-03 0.105E+03 -.143E+03 0.517E+02 -.135E+03 0.139E+03 -.737E+02 0.296E+02 0.411E+01 0.221E+02 -.829E-03 0.691E-03 -.372E-03 0.964E+02 0.144E+03 -.186E+01 -.991E+02 -.147E+03 0.157E+01 0.269E+01 0.233E+01 0.257E+00 -.921E-03 -.772E-04 0.119E-02 -.156E+03 0.619E+02 0.314E+02 0.160E+03 -.625E+02 -.315E+02 -.394E+01 0.662E+00 0.819E-01 0.131E-02 -.297E-03 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--------------------------------------------------- free energy TOTEN = -90.4013372052 eV energy without entropy= -90.4212070421 energy(sigma->0) = -90.40796048 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.982 0.004 4.220 2 1.235 2.973 0.005 4.213 3 1.237 2.972 0.005 4.214 4 1.243 2.952 0.010 4.206 5 0.671 0.959 0.309 1.939 6 0.670 0.960 0.311 1.940 7 0.675 0.960 0.298 1.933 8 0.687 0.980 0.204 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.633 User time (sec): 159.389 System time (sec): 1.244 Elapsed time (sec): 161.011 Maximum memory used (kb): 886784. Average memory used (kb): N/A Minor page faults: 140460 Major page faults: 0 Voluntary context switches: 4712