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 07:42:18 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 0.463 0.259 0.479- 5 1.64 6 1.64 2 0.556 0.478 0.349- 6 1.64 8 1.65 3 0.322 0.371 0.681- 5 1.64 7 1.65 4 0.271 0.635 0.625- 18 0.97 7 1.65 5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.331 0.121 0.644- 5 1.49 10 0.209 0.259 0.480- 5 1.49 11 0.664 0.251 0.327- 6 1.48 12 0.683 0.371 0.543- 6 1.49 13 0.107 0.494 0.749- 7 1.49 14 0.322 0.545 0.862- 7 1.49 15 0.406 0.680 0.308- 8 1.49 16 0.647 0.707 0.279- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.359 0.675 0.613- 4 0.97 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) 0.462827810 0.258689990 0.479076210 0.555667400 0.477553550 0.349452750 0.322196700 0.371469880 0.680610600 0.270521010 0.635494800 0.624886470 0.327178730 0.249980560 0.570532330 0.596330590 0.338105940 0.426008110 0.253844420 0.512158040 0.733531010 0.540093930 0.641113770 0.359156860 0.330810290 0.120761910 0.644494280 0.208996020 0.259187390 0.479844380 0.664218060 0.250606180 0.327132130 0.683320670 0.370712060 0.542734850 0.107065530 0.493967980 0.748958290 0.322228700 0.544620970 0.861790070 0.405664930 0.680022110 0.308450720 0.647456420 0.706813980 0.279072920 0.553157920 0.685968000 0.502012640 0.358506770 0.675290650 0.613313270 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) 0.46282781 0.25868999 0.47907621 0.55566740 0.47755355 0.34945275 0.32219670 0.37146988 0.68061060 0.27052101 0.63549480 0.62488647 0.32717873 0.24998056 0.57053233 0.59633059 0.33810594 0.42600811 0.25384442 0.51215804 0.73353101 0.54009393 0.64111377 0.35915686 0.33081029 0.12076191 0.64449428 0.20899602 0.25918739 0.47984438 0.66421806 0.25060618 0.32713213 0.68332067 0.37071206 0.54273485 0.10706553 0.49396798 0.74895829 0.32222870 0.54462097 0.86179007 0.40566493 0.68002211 0.30845072 0.64745642 0.70681398 0.27907292 0.55315792 0.68596800 0.50201264 0.35850677 0.67529065 0.61331327 position of ions in cartesian coordinates (Angst): 4.62827810 2.58689990 4.79076210 5.55667400 4.77553550 3.49452750 3.22196700 3.71469880 6.80610600 2.70521010 6.35494800 6.24886470 3.27178730 2.49980560 5.70532330 5.96330590 3.38105940 4.26008110 2.53844420 5.12158040 7.33531010 5.40093930 6.41113770 3.59156860 3.30810290 1.20761910 6.44494280 2.08996020 2.59187390 4.79844380 6.64218060 2.50606180 3.27132130 6.83320670 3.70712060 5.42734850 1.07065530 4.93967980 7.48958290 3.22228700 5.44620970 8.61790070 4.05664930 6.80022110 3.08450720 6.47456420 7.06813980 2.79072920 5.53157920 6.85968000 5.02012640 3.58506770 6.75290650 6.13313270 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1340 Maximum index for augmentation-charges 4053 (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) : 0.3653169E+03 (-0.1429703E+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 = 832.97214393 -Hartree energ DENC = -2627.93079561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82436758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00172584 eigenvalues EBANDS = -272.27534478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.31691496 eV energy without entropy = 365.31518912 energy(sigma->0) = 365.31633968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3620814E+03 (-0.3489586E+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 = 832.97214393 -Hartree energ DENC = -2627.93079561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82436758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00285593 eigenvalues EBANDS = -634.35784615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23554367 eV energy without entropy = 3.23268775 energy(sigma->0) = 3.23459170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9869979E+02 (-0.9835514E+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 = 832.97214393 -Hartree energ DENC = -2627.93079561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82436758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02050179 eigenvalues EBANDS = -733.07527946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46424378 eV energy without entropy = -95.48474557 energy(sigma->0) = -95.47107771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4750524E+01 (-0.4738179E+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 = 832.97214393 -Hartree energ DENC = -2627.93079561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82436758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03031937 eigenvalues EBANDS = -737.83562110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21476784 eV energy without entropy = -100.24508721 energy(sigma->0) = -100.22487429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9378776E-01 (-0.9374234E-01) number of electron 50.0000065 magnetization augmentation part 2.6714529 magnetization Broyden mixing: rms(total) = 0.22181E+01 rms(broyden)= 0.22170E+01 rms(prec ) = 0.27284E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2627.93079561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82436758 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02986771 eigenvalues EBANDS = -737.92895721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30855560 eV energy without entropy = -100.33842331 energy(sigma->0) = -100.31851151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8617170E+01 (-0.3103319E+01) number of electron 50.0000055 magnetization augmentation part 2.1074674 magnetization Broyden mixing: rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01 rms(prec ) = 0.12983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2730.88734738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59100076 PAW double counting = 3100.15321662 -3038.56396703 entropy T*S EENTRO = 0.02175649 eigenvalues EBANDS = -631.61333983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69138525 eV energy without entropy = -91.71314174 energy(sigma->0) = -91.69863742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8001901E+00 (-0.1826574E+00) number of electron 50.0000054 magnetization augmentation part 2.0210868 magnetization Broyden mixing: rms(total) = 0.48394E+00 rms(broyden)= 0.48387E+00 rms(prec ) = 0.58928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.1417 1.3803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2756.81158887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66691504 PAW double counting = 4714.91230155 -4653.42868264 entropy T*S EENTRO = 0.01960051 eigenvalues EBANDS = -606.85703589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89119518 eV energy without entropy = -90.91079569 energy(sigma->0) = -90.89772869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3762986E+00 (-0.5518078E-01) number of electron 50.0000054 magnetization augmentation part 2.0443128 magnetization Broyden mixing: rms(total) = 0.16792E+00 rms(broyden)= 0.16791E+00 rms(prec ) = 0.22743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2049 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2771.62853937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90159342 PAW double counting = 5425.07152041 -5363.58833749 entropy T*S EENTRO = 0.01806075 eigenvalues EBANDS = -592.89648945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51489661 eV energy without entropy = -90.53295736 energy(sigma->0) = -90.52091686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8350822E-01 (-0.1340084E-01) number of electron 50.0000054 magnetization augmentation part 2.0474101 magnetization Broyden mixing: rms(total) = 0.42323E-01 rms(broyden)= 0.42300E-01 rms(prec ) = 0.83527E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.3929 1.1061 1.1061 1.5335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2787.52881716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93414036 PAW double counting = 5733.67664980 -5672.24923850 entropy T*S EENTRO = 0.01728613 eigenvalues EBANDS = -577.88870415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43138839 eV energy without entropy = -90.44867452 energy(sigma->0) = -90.43715044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4690124E-02 (-0.4661568E-02) number of electron 50.0000053 magnetization augmentation part 2.0363478 magnetization Broyden mixing: rms(total) = 0.31914E-01 rms(broyden)= 0.31900E-01 rms(prec ) = 0.53415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 2.2956 2.2956 0.9159 1.1210 1.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2796.30482386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30860397 PAW double counting = 5770.62858529 -5709.21555886 entropy T*S EENTRO = 0.01687767 eigenvalues EBANDS = -569.46767760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42669827 eV energy without entropy = -90.44357594 energy(sigma->0) = -90.43232416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3929232E-02 (-0.7071236E-03) number of electron 50.0000053 magnetization augmentation part 2.0391758 magnetization Broyden mixing: rms(total) = 0.12910E-01 rms(broyden)= 0.12908E-01 rms(prec ) = 0.31112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 2.6714 1.9336 1.0145 1.2164 1.2356 1.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2797.00986982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24450816 PAW double counting = 5715.05982937 -5653.61279382 entropy T*S EENTRO = 0.01654747 eigenvalues EBANDS = -568.73614398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43062750 eV energy without entropy = -90.44717497 energy(sigma->0) = -90.43614332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3584291E-02 (-0.7129928E-03) number of electron 50.0000053 magnetization augmentation part 2.0437605 magnetization Broyden mixing: rms(total) = 0.13553E-01 rms(broyden)= 0.13543E-01 rms(prec ) = 0.23329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 2.6241 2.5760 0.9509 1.1184 1.1184 1.0857 1.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2799.36803987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31535420 PAW double counting = 5714.92919248 -5653.46969964 entropy T*S EENTRO = 0.01614422 eigenvalues EBANDS = -566.46445831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43421179 eV energy without entropy = -90.45035601 energy(sigma->0) = -90.43959320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2378282E-02 (-0.1764207E-03) number of electron 50.0000053 magnetization augmentation part 2.0417694 magnetization Broyden mixing: rms(total) = 0.74612E-02 rms(broyden)= 0.74594E-02 rms(prec ) = 0.14505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6329 3.2496 2.5725 1.9597 0.9258 1.0858 1.0858 1.0919 1.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2800.29032497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31039124 PAW double counting = 5699.46589568 -5638.00593652 entropy T*S EENTRO = 0.01613738 eigenvalues EBANDS = -565.54004801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43659007 eV energy without entropy = -90.45272746 energy(sigma->0) = -90.44196920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3089594E-02 (-0.1379967E-03) number of electron 50.0000053 magnetization augmentation part 2.0404332 magnetization Broyden mixing: rms(total) = 0.64108E-02 rms(broyden)= 0.64077E-02 rms(prec ) = 0.97011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7077 4.3803 2.4392 2.3916 1.1416 1.1416 1.0628 0.8908 0.9605 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2801.67296213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34277692 PAW double counting = 5707.91149964 -5646.45175098 entropy T*S EENTRO = 0.01599452 eigenvalues EBANDS = -564.19253276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43967967 eV energy without entropy = -90.45567419 energy(sigma->0) = -90.44501118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1797965E-02 (-0.3423566E-04) number of electron 50.0000053 magnetization augmentation part 2.0394093 magnetization Broyden mixing: rms(total) = 0.52544E-02 rms(broyden)= 0.52534E-02 rms(prec ) = 0.75056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7431 4.9858 2.5700 2.4440 1.0638 1.0638 1.3142 1.0745 1.0745 0.9203 0.9203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.21094487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35846766 PAW double counting = 5712.63606157 -5651.17908240 entropy T*S EENTRO = 0.01589409 eigenvalues EBANDS = -563.66916881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44147763 eV energy without entropy = -90.45737173 energy(sigma->0) = -90.44677567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1419457E-02 (-0.9676867E-04) number of electron 50.0000053 magnetization augmentation part 2.0415919 magnetization Broyden mixing: rms(total) = 0.35549E-02 rms(broyden)= 0.35495E-02 rms(prec ) = 0.49849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8642 6.0641 2.9577 2.5552 1.8385 1.0143 1.0143 1.1163 1.1163 0.9781 0.9781 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.12074322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34287340 PAW double counting = 5706.62697251 -5645.16535980 entropy T*S EENTRO = 0.01585217 eigenvalues EBANDS = -563.74978728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44289709 eV energy without entropy = -90.45874926 energy(sigma->0) = -90.44818115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7692402E-03 (-0.1295846E-04) number of electron 50.0000053 magnetization augmentation part 2.0416217 magnetization Broyden mixing: rms(total) = 0.32051E-02 rms(broyden)= 0.32049E-02 rms(prec ) = 0.40161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8741 6.5081 3.0880 2.4168 2.2476 1.0299 1.0299 1.1413 1.1413 0.9995 0.9995 0.9956 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.16026754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34060871 PAW double counting = 5707.42550471 -5645.96419527 entropy T*S EENTRO = 0.01587297 eigenvalues EBANDS = -563.70848503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44366633 eV energy without entropy = -90.45953930 energy(sigma->0) = -90.44895732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3039830E-03 (-0.1038473E-04) number of electron 50.0000053 magnetization augmentation part 2.0414064 magnetization Broyden mixing: rms(total) = 0.13280E-02 rms(broyden)= 0.13267E-02 rms(prec ) = 0.17255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9389 6.9615 3.5750 2.4399 2.4399 1.6901 1.0566 1.0566 1.1314 1.1314 0.9823 0.9823 0.8797 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.12160310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33746286 PAW double counting = 5708.39561668 -5646.93380460 entropy T*S EENTRO = 0.01587233 eigenvalues EBANDS = -563.74480960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44397031 eV energy without entropy = -90.45984265 energy(sigma->0) = -90.44926109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1582750E-03 (-0.5452745E-05) number of electron 50.0000053 magnetization augmentation part 2.0408097 magnetization Broyden mixing: rms(total) = 0.84156E-03 rms(broyden)= 0.84044E-03 rms(prec ) = 0.10381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9234 7.1824 3.9472 2.6474 2.2061 1.8257 1.0398 1.0398 1.1164 1.1164 1.0857 1.0857 0.9793 0.8280 0.8280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.16962802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34103665 PAW double counting = 5711.21507404 -5649.75420224 entropy T*S EENTRO = 0.01586732 eigenvalues EBANDS = -563.69957147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44412859 eV energy without entropy = -90.45999591 energy(sigma->0) = -90.44941770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3401638E-04 (-0.4057581E-06) number of electron 50.0000053 magnetization augmentation part 2.0407704 magnetization Broyden mixing: rms(total) = 0.93496E-03 rms(broyden)= 0.93486E-03 rms(prec ) = 0.11457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9643 7.6043 4.1450 2.5324 2.2908 2.2908 1.0713 1.0713 1.3539 1.1269 1.1269 1.1124 1.1124 0.9233 0.8510 0.8510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.17230006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34133766 PAW double counting = 5710.99168474 -5649.53099479 entropy T*S EENTRO = 0.01587747 eigenvalues EBANDS = -563.69706275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44416261 eV energy without entropy = -90.46004007 energy(sigma->0) = -90.44945509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.3768497E-04 (-0.7786165E-06) number of electron 50.0000053 magnetization augmentation part 2.0407852 magnetization Broyden mixing: rms(total) = 0.55475E-03 rms(broyden)= 0.55464E-03 rms(prec ) = 0.70633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9327 7.6283 4.3376 2.8069 2.8069 2.1102 1.4756 1.0623 1.0623 1.0526 1.0526 1.1052 1.1052 0.9230 0.8268 0.8268 0.7402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.15935364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34095190 PAW double counting = 5709.69117710 -5648.23051235 entropy T*S EENTRO = 0.01587877 eigenvalues EBANDS = -563.70963719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44420029 eV energy without entropy = -90.46007906 energy(sigma->0) = -90.44949321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7237877E-05 (-0.7163904E-06) number of electron 50.0000053 magnetization augmentation part 2.0407852 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.97214393 -Hartree energ DENC = -2802.14668849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34022359 PAW double counting = 5709.34768171 -5647.88678886 entropy T*S EENTRO = 0.01587109 eigenvalues EBANDS = -563.72180169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44420753 eV energy without entropy = -90.46007862 energy(sigma->0) = -90.44949789 -------------------------------------------------------------------------------------------------------- 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 -79.6880 2 -79.7371 3 -79.6349 4 -79.6213 5 -93.0939 6 -93.1385 7 -92.9762 8 -92.9041 9 -39.6144 10 -39.6013 11 -39.6785 12 -39.6506 13 -39.6312 14 -39.5871 15 -39.8092 16 -39.8283 17 -39.9517 18 -43.8901 E-fermi : -5.8039 XC(G=0): -2.6606 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1923 2.00000 2 -24.0154 2.00000 3 -23.6763 2.00000 4 -23.3349 2.00000 5 -14.1125 2.00000 6 -13.3869 2.00000 7 -12.6473 2.00000 8 -11.6049 2.00000 9 -10.6030 2.00000 10 -9.7072 2.00000 11 -9.4589 2.00000 12 -9.2539 2.00000 13 -9.0452 2.00000 14 -8.6097 2.00000 15 -8.4524 2.00000 16 -8.2209 2.00000 17 -7.9233 2.00000 18 -7.7477 2.00000 19 -7.1505 2.00000 20 -6.8698 2.00000 21 -6.7451 2.00000 22 -6.5652 2.00000 23 -6.3402 2.00099 24 -6.2190 2.01243 25 -5.9666 1.98677 26 -0.0280 0.00000 27 0.0320 0.00000 28 0.5362 0.00000 29 0.6645 0.00000 30 0.7162 0.00000 31 1.0808 0.00000 32 1.3716 0.00000 33 1.4947 0.00000 34 1.6303 0.00000 35 1.6381 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1929 2.00000 2 -24.0159 2.00000 3 -23.6768 2.00000 4 -23.3353 2.00000 5 -14.1127 2.00000 6 -13.3872 2.00000 7 -12.6479 2.00000 8 -11.6052 2.00000 9 -10.6025 2.00000 10 -9.7070 2.00000 11 -9.4616 2.00000 12 -9.2542 2.00000 13 -9.0449 2.00000 14 -8.6101 2.00000 15 -8.4525 2.00000 16 -8.2205 2.00000 17 -7.9243 2.00000 18 -7.7485 2.00000 19 -7.1527 2.00000 20 -6.8715 2.00000 21 -6.7457 2.00000 22 -6.5663 2.00000 23 -6.3432 2.00092 24 -6.2129 2.01379 25 -5.9722 1.99989 26 0.0134 0.00000 27 0.1124 0.00000 28 0.5796 0.00000 29 0.6729 0.00000 30 0.7774 0.00000 31 0.9327 0.00000 32 1.2250 0.00000 33 1.4260 0.00000 34 1.6313 0.00000 35 1.6832 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.4442075281 eV energy without entropy= -90.4600786207 energy(sigma->0) = -90.44949789 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.214 4 1.246 2.944 0.010 4.200 5 0.670 0.957 0.309 1.936 6 0.670 0.956 0.308 1.934 7 0.675 0.959 0.298 1.931 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.870 User time (sec): 159.022 System time (sec): 0.848 Elapsed time (sec): 160.376 Maximum memory used (kb): 887064. Average memory used (kb): N/A Minor page faults: 93734 Major page faults: 0 Voluntary context switches: 4880