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 07:27:52 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 0.459 0.262 0.491- 6 1.64 5 1.64 2 0.530 0.491 0.367- 6 1.64 8 1.65 3 0.314 0.357 0.699- 5 1.64 7 1.65 4 0.262 0.610 0.604- 18 0.97 7 1.66 5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.348 0.428- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.246 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.559 0.653 0.358- 15 1.49 16 1.49 17 1.49 2 1.65 9 0.343 0.109 0.656- 5 1.49 10 0.207 0.241 0.496- 5 1.49 11 0.643 0.268 0.318- 6 1.49 12 0.683 0.377 0.536- 6 1.50 13 0.099 0.488 0.746- 7 1.49 14 0.313 0.554 0.854- 7 1.49 15 0.434 0.720 0.312- 8 1.49 16 0.670 0.681 0.262- 8 1.49 17 0.597 0.706 0.492- 8 1.49 18 0.340 0.665 0.595- 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) 0.459375380 0.261831640 0.490677080 0.530277590 0.491020620 0.366860220 0.313666480 0.356649780 0.699254120 0.261765360 0.609814450 0.604335010 0.326720250 0.239314660 0.584849480 0.583737810 0.348279200 0.428390920 0.245737540 0.503839060 0.730612120 0.559305890 0.652958200 0.357667210 0.343239000 0.109197070 0.655700970 0.206808460 0.240532230 0.496096530 0.642937580 0.267709240 0.317888230 0.683469920 0.377240670 0.536196070 0.098879930 0.488048510 0.746340710 0.312631590 0.553917790 0.854222860 0.434346780 0.719562160 0.312117940 0.670177440 0.680929550 0.262463310 0.596738520 0.706344830 0.492139190 0.340270710 0.665328410 0.595246010 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) 0.45937538 0.26183164 0.49067708 0.53027759 0.49102062 0.36686022 0.31366648 0.35664978 0.69925412 0.26176536 0.60981445 0.60433501 0.32672025 0.23931466 0.58484948 0.58373781 0.34827920 0.42839092 0.24573754 0.50383906 0.73061212 0.55930589 0.65295820 0.35766721 0.34323900 0.10919707 0.65570097 0.20680846 0.24053223 0.49609653 0.64293758 0.26770924 0.31788823 0.68346992 0.37724067 0.53619607 0.09887993 0.48804851 0.74634071 0.31263159 0.55391779 0.85422286 0.43434678 0.71956216 0.31211794 0.67017744 0.68092955 0.26246331 0.59673852 0.70634483 0.49213919 0.34027071 0.66532841 0.59524601 position of ions in cartesian coordinates (Angst): 4.59375380 2.61831640 4.90677080 5.30277590 4.91020620 3.66860220 3.13666480 3.56649780 6.99254120 2.61765360 6.09814450 6.04335010 3.26720250 2.39314660 5.84849480 5.83737810 3.48279200 4.28390920 2.45737540 5.03839060 7.30612120 5.59305890 6.52958200 3.57667210 3.43239000 1.09197070 6.55700970 2.06808460 2.40532230 4.96096530 6.42937580 2.67709240 3.17888230 6.83469920 3.77240670 5.36196070 0.98879930 4.88048510 7.46340710 3.12631590 5.53917790 8.54222860 4.34346780 7.19562160 3.12117940 6.70177440 6.80929550 2.62463310 5.96738520 7.06344830 4.92139190 3.40270710 6.65328410 5.95246010 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1348 Maximum index for augmentation-charges 4063 (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) : 0.3659262E+03 (-0.1429382E+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 = 839.00151128 -Hartree energ DENC = -2634.21244786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78148807 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00003580 eigenvalues EBANDS = -271.36916891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.92616477 eV energy without entropy = 365.92620057 energy(sigma->0) = 365.92617670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3656056E+03 (-0.3551101E+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 = 839.00151128 -Hartree energ DENC = -2634.21244786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78148807 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00370096 eigenvalues EBANDS = -636.97854461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.32052583 eV energy without entropy = 0.31682487 energy(sigma->0) = 0.31929218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9598272E+02 (-0.9565212E+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 = 839.00151128 -Hartree energ DENC = -2634.21244786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78148807 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02164539 eigenvalues EBANDS = -732.97920730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66219243 eV energy without entropy = -95.68383782 energy(sigma->0) = -95.66940756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4555930E+01 (-0.4545389E+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 = 839.00151128 -Hartree energ DENC = -2634.21244786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78148807 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02654420 eigenvalues EBANDS = -737.54003597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21812230 eV energy without entropy = -100.24466649 energy(sigma->0) = -100.22697036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9085721E-01 (-0.9082326E-01) number of electron 50.0000105 magnetization augmentation part 2.6714979 magnetization Broyden mixing: rms(total) = 0.22157E+01 rms(broyden)= 0.22147E+01 rms(prec ) = 0.27281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2634.21244786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78148807 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02622972 eigenvalues EBANDS = -737.63057870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30897951 eV energy without entropy = -100.33520922 energy(sigma->0) = -100.31772275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8643939E+01 (-0.3100830E+01) number of electron 50.0000085 magnetization augmentation part 2.1077057 magnetization Broyden mixing: rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2737.30651678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55624390 PAW double counting = 3095.39101552 -3033.80172158 entropy T*S EENTRO = 0.02309540 eigenvalues EBANDS = -631.16381957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66504064 eV energy without entropy = -91.68813604 energy(sigma->0) = -91.67273911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8111187E+00 (-0.1822241E+00) number of electron 50.0000082 magnetization augmentation part 2.0200774 magnetization Broyden mixing: rms(total) = 0.48411E+00 rms(broyden)= 0.48404E+00 rms(prec ) = 0.59043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 1.1463 1.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2763.32893037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63757051 PAW double counting = 4708.00669363 -4646.52349159 entropy T*S EENTRO = 0.02172094 eigenvalues EBANDS = -606.30414757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85392198 eV energy without entropy = -90.87564292 energy(sigma->0) = -90.86116229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3800667E+00 (-0.5542060E-01) number of electron 50.0000084 magnetization augmentation part 2.0438429 magnetization Broyden mixing: rms(total) = 0.16961E+00 rms(broyden)= 0.16959E+00 rms(prec ) = 0.23022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.2001 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2778.03086594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86322070 PAW double counting = 5406.96901130 -5345.48423632 entropy T*S EENTRO = 0.02155101 eigenvalues EBANDS = -592.44919853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47385530 eV energy without entropy = -90.49540632 energy(sigma->0) = -90.48103897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8573796E-01 (-0.1359065E-01) number of electron 50.0000084 magnetization augmentation part 2.0469953 magnetization Broyden mixing: rms(total) = 0.42853E-01 rms(broyden)= 0.42830E-01 rms(prec ) = 0.84553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.4001 1.1042 1.1042 1.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2794.04789011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90428676 PAW double counting = 5715.55888984 -5654.13016903 entropy T*S EENTRO = 0.02131000 eigenvalues EBANDS = -577.33120726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38811735 eV energy without entropy = -90.40942734 energy(sigma->0) = -90.39522068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4837835E-02 (-0.4866351E-02) number of electron 50.0000083 magnetization augmentation part 2.0362486 magnetization Broyden mixing: rms(total) = 0.32828E-01 rms(broyden)= 0.32814E-01 rms(prec ) = 0.54492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 2.2518 2.2518 0.9229 1.1233 1.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2802.82568245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28082979 PAW double counting = 5754.13956365 -5692.72556933 entropy T*S EENTRO = 0.02093996 eigenvalues EBANDS = -568.91002361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38327951 eV energy without entropy = -90.40421947 energy(sigma->0) = -90.39025950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3692954E-02 (-0.7682960E-03) number of electron 50.0000083 magnetization augmentation part 2.0393890 magnetization Broyden mixing: rms(total) = 0.11893E-01 rms(broyden)= 0.11890E-01 rms(prec ) = 0.31114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 2.6608 2.0436 1.0784 1.0784 1.2025 1.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2803.30911226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20504450 PAW double counting = 5697.56444861 -5636.11585234 entropy T*S EENTRO = 0.02095081 eigenvalues EBANDS = -568.38911426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38697247 eV energy without entropy = -90.40792328 energy(sigma->0) = -90.39395607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3039117E-02 (-0.6550254E-03) number of electron 50.0000084 magnetization augmentation part 2.0430590 magnetization Broyden mixing: rms(total) = 0.13372E-01 rms(broyden)= 0.13364E-01 rms(prec ) = 0.23724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 2.6336 2.6336 0.9742 1.1417 1.1417 1.0355 1.0355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2805.78194851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28125525 PAW double counting = 5698.59427179 -5637.13436561 entropy T*S EENTRO = 0.02071896 eigenvalues EBANDS = -566.00660594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39001158 eV energy without entropy = -90.41073054 energy(sigma->0) = -90.39691790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2646939E-02 (-0.1903356E-03) number of electron 50.0000083 magnetization augmentation part 2.0410261 magnetization Broyden mixing: rms(total) = 0.81668E-02 rms(broyden)= 0.81646E-02 rms(prec ) = 0.15082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6394 3.3258 2.5368 2.0425 0.9314 1.0801 1.0801 1.0591 1.0591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2806.80403836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27822880 PAW double counting = 5682.75822141 -5621.29619391 entropy T*S EENTRO = 0.02066618 eigenvalues EBANDS = -564.98620511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39265852 eV energy without entropy = -90.41332471 energy(sigma->0) = -90.39954725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3122533E-02 (-0.1320136E-03) number of electron 50.0000083 magnetization augmentation part 2.0397235 magnetization Broyden mixing: rms(total) = 0.69858E-02 rms(broyden)= 0.69835E-02 rms(prec ) = 0.10237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6969 4.2512 2.4456 2.4456 1.1560 1.1560 1.0635 0.8862 0.9341 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.29877033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31987119 PAW double counting = 5693.91816513 -5632.45621015 entropy T*S EENTRO = 0.02054387 eigenvalues EBANDS = -563.53604322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39578106 eV energy without entropy = -90.41632493 energy(sigma->0) = -90.40262901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1783625E-02 (-0.3174765E-04) number of electron 50.0000083 magnetization augmentation part 2.0390023 magnetization Broyden mixing: rms(total) = 0.51720E-02 rms(broyden)= 0.51712E-02 rms(prec ) = 0.74273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7821 5.1324 2.6612 2.4069 1.4561 1.0562 1.0562 1.0761 1.0761 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.78312595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33158406 PAW double counting = 5695.87591149 -5634.41587555 entropy T*S EENTRO = 0.02048756 eigenvalues EBANDS = -563.06320875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39756468 eV energy without entropy = -90.41805224 energy(sigma->0) = -90.40439387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1460404E-02 (-0.1050177E-03) number of electron 50.0000084 magnetization augmentation part 2.0413805 magnetization Broyden mixing: rms(total) = 0.41314E-02 rms(broyden)= 0.41260E-02 rms(prec ) = 0.56099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8252 5.8590 2.7822 2.5526 1.7588 1.0179 1.0179 1.1269 1.1269 0.9756 0.9756 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.62698209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31110519 PAW double counting = 5688.59841679 -5627.13354471 entropy T*S EENTRO = 0.02050779 eigenvalues EBANDS = -563.20519053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39902508 eV energy without entropy = -90.41953287 energy(sigma->0) = -90.40586101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.5973137E-03 (-0.1388608E-04) number of electron 50.0000083 magnetization augmentation part 2.0410337 magnetization Broyden mixing: rms(total) = 0.27479E-02 rms(broyden)= 0.27477E-02 rms(prec ) = 0.34640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8116 6.1141 2.8662 2.2238 2.2238 1.0474 1.0474 1.1669 1.1669 1.0070 1.0070 0.9345 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.71563369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31308667 PAW double counting = 5691.01969595 -5629.55643687 entropy T*S EENTRO = 0.02051781 eigenvalues EBANDS = -563.11751475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39962240 eV energy without entropy = -90.42014021 energy(sigma->0) = -90.40646167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3259588E-03 (-0.1015512E-04) number of electron 50.0000083 magnetization augmentation part 2.0407839 magnetization Broyden mixing: rms(total) = 0.85751E-03 rms(broyden)= 0.85575E-03 rms(prec ) = 0.12575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9390 7.0910 3.5462 2.5404 2.2395 1.5124 1.0613 1.0613 1.1532 1.1532 1.0184 1.0184 0.9056 0.9056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.66938382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30953410 PAW double counting = 5692.00709109 -5630.54349024 entropy T*S EENTRO = 0.02049240 eigenvalues EBANDS = -563.16085435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39994836 eV energy without entropy = -90.42044075 energy(sigma->0) = -90.40677916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1748721E-03 (-0.3766838E-05) number of electron 50.0000083 magnetization augmentation part 2.0403819 magnetization Broyden mixing: rms(total) = 0.76776E-03 rms(broyden)= 0.76685E-03 rms(prec ) = 0.10001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9103 7.2735 3.9002 2.6020 2.1931 1.6097 1.0634 1.0634 1.0896 1.0896 1.1042 1.1042 0.9676 0.8765 0.8063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.71959425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31267618 PAW double counting = 5694.50741076 -5633.04461557 entropy T*S EENTRO = 0.02048105 eigenvalues EBANDS = -563.11314388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40012323 eV energy without entropy = -90.42060428 energy(sigma->0) = -90.40695025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3462957E-04 (-0.3669276E-06) number of electron 50.0000083 magnetization augmentation part 2.0403850 magnetization Broyden mixing: rms(total) = 0.61073E-03 rms(broyden)= 0.61069E-03 rms(prec ) = 0.78116E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9558 7.4218 4.0636 2.5430 2.5430 1.9683 1.0790 1.0790 1.4410 1.1736 1.1736 1.1036 1.1036 0.9291 0.8575 0.8575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.70768243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31205255 PAW double counting = 5693.93513819 -5632.47217884 entropy T*S EENTRO = 0.02049348 eigenvalues EBANDS = -563.12464327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40015786 eV energy without entropy = -90.42065134 energy(sigma->0) = -90.40698902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 476 total energy-change (2. order) :-0.5627573E-04 (-0.1683998E-05) number of electron 50.0000083 magnetization augmentation part 2.0404952 magnetization Broyden mixing: rms(total) = 0.36125E-03 rms(broyden)= 0.36076E-03 rms(prec ) = 0.46289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9608 7.6487 4.4123 2.8175 2.8175 2.0435 1.6263 1.0747 1.0747 1.0327 1.0327 1.1048 1.1048 0.9049 0.9049 0.8864 0.8864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.68108008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31102772 PAW double counting = 5692.48357877 -5631.02029640 entropy T*S EENTRO = 0.02050535 eigenvalues EBANDS = -563.15061197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40021413 eV energy without entropy = -90.42071948 energy(sigma->0) = -90.40704925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4605289E-05 (-0.3142150E-06) number of electron 50.0000083 magnetization augmentation part 2.0404952 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.00151128 -Hartree energ DENC = -2808.68335311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31114686 PAW double counting = 5692.57950538 -5631.11623113 entropy T*S EENTRO = 0.02049279 eigenvalues EBANDS = -563.14844200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40021874 eV energy without entropy = -90.42071153 energy(sigma->0) = -90.40704967 -------------------------------------------------------------------------------------------------------- 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 -79.7005 2 -79.7014 3 -79.6101 4 -79.6445 5 -93.1174 6 -93.1406 7 -92.9735 8 -92.8407 9 -39.6569 10 -39.6344 11 -39.6303 12 -39.6304 13 -39.5584 14 -39.6074 15 -39.8115 16 -39.8230 17 -39.8620 18 -44.0377 E-fermi : -5.8077 XC(G=0): -2.6744 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1933 2.00000 2 -24.0038 2.00000 3 -23.6654 2.00000 4 -23.3326 2.00000 5 -14.0944 2.00000 6 -13.3572 2.00000 7 -12.6639 2.00000 8 -11.6258 2.00000 9 -10.5636 2.00000 10 -9.7176 2.00000 11 -9.4535 2.00000 12 -9.2525 2.00000 13 -9.0107 2.00000 14 -8.6137 2.00000 15 -8.4467 2.00000 16 -8.1893 2.00000 17 -7.9411 2.00000 18 -7.6481 2.00000 19 -7.1489 2.00000 20 -6.8121 2.00000 21 -6.7189 2.00000 22 -6.5455 2.00000 23 -6.4485 2.00006 24 -6.1528 2.03492 25 -5.9605 1.96055 26 -0.0986 0.00000 27 0.0840 0.00000 28 0.5182 0.00000 29 0.5994 0.00000 30 0.7039 0.00000 31 1.1059 0.00000 32 1.3975 0.00000 33 1.4867 0.00000 34 1.5454 0.00000 35 1.7104 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1939 2.00000 2 -24.0043 2.00000 3 -23.6660 2.00000 4 -23.3331 2.00000 5 -14.0946 2.00000 6 -13.3576 2.00000 7 -12.6644 2.00000 8 -11.6261 2.00000 9 -10.5632 2.00000 10 -9.7174 2.00000 11 -9.4561 2.00000 12 -9.2527 2.00000 13 -9.0104 2.00000 14 -8.6142 2.00000 15 -8.4470 2.00000 16 -8.1886 2.00000 17 -7.9419 2.00000 18 -7.6490 2.00000 19 -7.1514 2.00000 20 -6.8135 2.00000 21 -6.7195 2.00000 22 -6.5460 2.00000 23 -6.4515 2.00005 24 -6.1460 2.03782 25 -5.9671 1.97863 26 -0.0562 0.00000 27 0.1518 0.00000 28 0.5463 0.00000 29 0.6314 0.00000 30 0.7527 0.00000 31 0.8716 0.00000 32 1.2477 0.00000 33 1.4281 0.00000 34 1.6207 0.00000 35 1.7181 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 ----------------------------------------------------------------------------------------------- -.385E+02 0.157E+03 0.522E+02 0.398E+02 -.170E+03 -.584E+02 -.127E+01 0.130E+02 0.622E+01 0.185E-03 -.321E-03 0.667E-03 -.121E+02 -.411E+02 0.125E+03 -.419E+01 0.369E+02 -.135E+03 0.163E+02 0.418E+01 0.105E+02 0.109E-02 0.447E-03 0.442E-03 0.165E+02 0.703E+02 -.163E+03 -.594E+01 -.755E+02 0.179E+03 -.105E+02 0.525E+01 -.166E+02 0.199E-03 -.690E-03 0.505E-03 0.106E+03 -.145E+03 0.513E+02 -.137E+03 0.142E+03 -.721E+02 0.309E+02 0.236E+01 0.208E+02 -.955E-03 0.843E-03 -.384E-03 0.939E+02 0.145E+03 -.597E+00 -.966E+02 -.147E+03 0.372E+00 0.277E+01 0.238E+01 0.196E+00 -.889E-03 -.819E-04 0.130E-02 -.155E+03 0.627E+02 0.312E+02 0.159E+03 -.634E+02 -.312E+02 -.388E+01 0.700E+00 0.184E-01 0.149E-02 -.749E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4002187398 eV energy without entropy= -90.4207115348 energy(sigma->0) = -90.40704967 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.981 0.004 4.218 2 1.235 2.972 0.005 4.212 3 1.238 2.968 0.005 4.211 4 1.244 2.949 0.010 4.203 5 0.670 0.953 0.305 1.929 6 0.669 0.954 0.308 1.931 7 0.674 0.957 0.296 1.928 8 0.687 0.982 0.204 1.874 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.73 1.14 26.03 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.150 User time (sec): 158.338 System time (sec): 0.812 Elapsed time (sec): 159.253 Maximum memory used (kb): 886688. Average memory used (kb): N/A Minor page faults: 170306 Major page faults: 0 Voluntary context switches: 2490