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 00:54:33 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 0.471 0.222 0.490- 6 1.65 5 1.65 2 0.558 0.465 0.403- 8 1.63 6 1.64 3 0.326 0.353 0.680- 5 1.65 7 1.65 4 0.370 0.585 0.547- 7 1.65 8 1.65 5 0.331 0.223 0.578- 9 1.49 10 1.50 3 1.65 1 1.65 6 0.600 0.312 0.445- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.515 0.677- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.504 0.611 0.453- 16 1.49 17 1.50 2 1.63 4 1.65 9 0.327 0.100 0.662- 5 1.49 10 0.216 0.230 0.483- 5 1.50 11 0.659 0.255 0.322- 6 1.48 12 0.695 0.320 0.560- 6 1.49 13 0.152 0.541 0.668- 7 1.49 14 0.355 0.569 0.804- 7 1.49 15 0.352 0.823 0.427- 18 0.76 16 0.484 0.682 0.323- 8 1.49 17 0.605 0.684 0.535- 8 1.50 18 0.308 0.781 0.473- 15 0.76 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) 0.470551540 0.221604390 0.490464980 0.557698220 0.464797080 0.403110260 0.326476640 0.352859840 0.679652010 0.369935250 0.585402680 0.546633540 0.330966960 0.223104010 0.578139090 0.600175070 0.312336960 0.445359390 0.298127530 0.515322070 0.677499960 0.503659710 0.610728730 0.452872990 0.327072150 0.100353820 0.662257360 0.215724800 0.230434960 0.483060440 0.659361200 0.254969890 0.322466720 0.694525630 0.320359910 0.560190890 0.151871220 0.541223580 0.667774020 0.354927460 0.569401090 0.803683440 0.351608000 0.822727840 0.427075220 0.484106140 0.682322110 0.323314060 0.605162660 0.683884770 0.534748040 0.308135970 0.780684210 0.472755540 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) 0.47055154 0.22160439 0.49046498 0.55769822 0.46479708 0.40311026 0.32647664 0.35285984 0.67965201 0.36993525 0.58540268 0.54663354 0.33096696 0.22310401 0.57813909 0.60017507 0.31233696 0.44535939 0.29812753 0.51532207 0.67749996 0.50365971 0.61072873 0.45287299 0.32707215 0.10035382 0.66225736 0.21572480 0.23043496 0.48306044 0.65936120 0.25496989 0.32246672 0.69452563 0.32035991 0.56019089 0.15187122 0.54122358 0.66777402 0.35492746 0.56940109 0.80368344 0.35160800 0.82272784 0.42707522 0.48410614 0.68232211 0.32331406 0.60516266 0.68388477 0.53474804 0.30813597 0.78068421 0.47275554 position of ions in cartesian coordinates (Angst): 4.70551540 2.21604390 4.90464980 5.57698220 4.64797080 4.03110260 3.26476640 3.52859840 6.79652010 3.69935250 5.85402680 5.46633540 3.30966960 2.23104010 5.78139090 6.00175070 3.12336960 4.45359390 2.98127530 5.15322070 6.77499960 5.03659710 6.10728730 4.52872990 3.27072150 1.00353820 6.62257360 2.15724800 2.30434960 4.83060440 6.59361200 2.54969890 3.22466720 6.94525630 3.20359910 5.60190890 1.51871220 5.41223580 6.67774020 3.54927460 5.69401090 8.03683440 3.51608000 8.22727840 4.27075220 4.84106140 6.82322110 3.23314060 6.05162660 6.83884770 5.34748040 3.08135970 7.80684210 4.72755540 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1343 Maximum index for augmentation-charges 4060 (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) : 0.3764787E+03 (-0.1427538E+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 = 1105.21048592 -Hartree energ DENC = -2896.41690437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29173868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00263307 eigenvalues EBANDS = -265.32878110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.47872406 eV energy without entropy = 376.48135713 energy(sigma->0) = 376.47960175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3731282E+03 (-0.3611696E+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 = 1105.21048592 -Hartree energ DENC = -2896.41690437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29173868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00622522 eigenvalues EBANDS = -638.46583943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.35052402 eV energy without entropy = 3.34429879 energy(sigma->0) = 3.34844894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9970228E+02 (-0.9937070E+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 = 1105.21048592 -Hartree energ DENC = -2896.41690437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29173868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01472317 eigenvalues EBANDS = -738.17661685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.35175545 eV energy without entropy = -96.36647862 energy(sigma->0) = -96.35666318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4525977E+01 (-0.4515255E+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 = 1105.21048592 -Hartree energ DENC = -2896.41690437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29173868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01911947 eigenvalues EBANDS = -742.70698989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.87773219 eV energy without entropy = -100.89685167 energy(sigma->0) = -100.88410535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9084419E-01 (-0.9080675E-01) number of electron 50.0000032 magnetization augmentation part 2.6969450 magnetization Broyden mixing: rms(total) = 0.22627E+01 rms(broyden)= 0.22618E+01 rms(prec ) = 0.27647E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -2896.41690437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29173868 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01878040 eigenvalues EBANDS = -742.79749500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.96857638 eV energy without entropy = -100.98735678 energy(sigma->0) = -100.97483652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8594361E+01 (-0.3072211E+01) number of electron 50.0000026 magnetization augmentation part 2.1291800 magnetization Broyden mixing: rms(total) = 0.11843E+01 rms(broyden)= 0.11839E+01 rms(prec ) = 0.13163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 1.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -2998.12554359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.05845510 PAW double counting = 3148.81565908 -3087.19732154 entropy T*S EENTRO = 0.01843890 eigenvalues EBANDS = -637.78954086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.37421580 eV energy without entropy = -92.39265470 energy(sigma->0) = -92.38036210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8573918E+00 (-0.1663335E+00) number of electron 50.0000026 magnetization augmentation part 2.0425731 magnetization Broyden mixing: rms(total) = 0.48051E+00 rms(broyden)= 0.48045E+00 rms(prec ) = 0.58524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.1149 1.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3024.61170167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20515733 PAW double counting = 4851.78270076 -4790.28661177 entropy T*S EENTRO = 0.01578736 eigenvalues EBANDS = -612.46779314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.51682402 eV energy without entropy = -91.53261137 energy(sigma->0) = -91.52208647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3802181E+00 (-0.5603598E-01) number of electron 50.0000026 magnetization augmentation part 2.0621764 magnetization Broyden mixing: rms(total) = 0.16242E+00 rms(broyden)= 0.16241E+00 rms(prec ) = 0.22249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.1858 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3040.39348947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49518984 PAW double counting = 5613.74798747 -5552.26057684 entropy T*S EENTRO = 0.01418037 eigenvalues EBANDS = -597.58553442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.13660593 eV energy without entropy = -91.15078630 energy(sigma->0) = -91.14133272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8376722E-01 (-0.1316513E-01) number of electron 50.0000026 magnetization augmentation part 2.0639168 magnetization Broyden mixing: rms(total) = 0.42470E-01 rms(broyden)= 0.42450E-01 rms(prec ) = 0.86296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5901 2.4653 1.0946 1.0946 1.7059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3056.32301432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49082455 PAW double counting = 5910.87010851 -5849.43674018 entropy T*S EENTRO = 0.01399318 eigenvalues EBANDS = -582.51364758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05283872 eV energy without entropy = -91.06683190 energy(sigma->0) = -91.05750311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9347460E-02 (-0.4699692E-02) number of electron 50.0000026 magnetization augmentation part 2.0534074 magnetization Broyden mixing: rms(total) = 0.30688E-01 rms(broyden)= 0.30676E-01 rms(prec ) = 0.53393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6257 2.4577 2.4577 0.9332 1.1398 1.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3066.59357014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89552159 PAW double counting = 5926.88929851 -5865.47032430 entropy T*S EENTRO = 0.01406866 eigenvalues EBANDS = -572.62412269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04349126 eV energy without entropy = -91.05755992 energy(sigma->0) = -91.04818081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4530757E-02 (-0.1182655E-02) number of electron 50.0000026 magnetization augmentation part 2.0600357 magnetization Broyden mixing: rms(total) = 0.13527E-01 rms(broyden)= 0.13519E-01 rms(prec ) = 0.29477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6515 2.7945 2.1631 1.7293 0.9330 1.1444 1.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3067.71153825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79837365 PAW double counting = 5842.03105882 -5780.56645686 entropy T*S EENTRO = 0.01395951 eigenvalues EBANDS = -571.45905599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04802201 eV energy without entropy = -91.06198152 energy(sigma->0) = -91.05267518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.3262632E-02 (-0.3694630E-03) number of electron 50.0000026 magnetization augmentation part 2.0624111 magnetization Broyden mixing: rms(total) = 0.14779E-01 rms(broyden)= 0.14777E-01 rms(prec ) = 0.22717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7488 3.4534 2.6609 1.8188 1.0183 1.0183 1.1358 1.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3070.45748445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87719150 PAW double counting = 5853.88289174 -5792.41004007 entropy T*S EENTRO = 0.01392436 eigenvalues EBANDS = -568.80340485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05128465 eV energy without entropy = -91.06520901 energy(sigma->0) = -91.05592610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.3679664E-02 (-0.2789253E-03) number of electron 50.0000026 magnetization augmentation part 2.0579222 magnetization Broyden mixing: rms(total) = 0.56154E-02 rms(broyden)= 0.56083E-02 rms(prec ) = 0.10021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8024 4.2742 2.5399 2.2501 1.1244 1.1244 1.0529 1.0267 1.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3072.19821088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90528490 PAW double counting = 5859.84836165 -5798.38097008 entropy T*S EENTRO = 0.01395659 eigenvalues EBANDS = -567.08902360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05496431 eV energy without entropy = -91.06892090 energy(sigma->0) = -91.05961651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2531716E-02 (-0.5942608E-04) number of electron 50.0000026 magnetization augmentation part 2.0572246 magnetization Broyden mixing: rms(total) = 0.58804E-02 rms(broyden)= 0.58795E-02 rms(prec ) = 0.82274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9008 5.3164 2.6175 2.4579 1.5562 0.9167 1.0854 1.0854 1.0357 1.0357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3073.00264489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92835326 PAW double counting = 5871.18837366 -5809.72242757 entropy T*S EENTRO = 0.01395545 eigenvalues EBANDS = -566.30874304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05749603 eV energy without entropy = -91.07145147 energy(sigma->0) = -91.06214784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2616011E-02 (-0.3389583E-04) number of electron 50.0000026 magnetization augmentation part 2.0578401 magnetization Broyden mixing: rms(total) = 0.31409E-02 rms(broyden)= 0.31404E-02 rms(prec ) = 0.44482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 6.3106 2.7813 2.4415 2.0389 1.0933 1.0933 0.9476 0.9476 1.0696 1.0696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3073.17537328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92337419 PAW double counting = 5866.95550996 -5805.49021250 entropy T*S EENTRO = 0.01395859 eigenvalues EBANDS = -566.13300613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06011204 eV energy without entropy = -91.07407063 energy(sigma->0) = -91.06476490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9890380E-03 (-0.3234165E-04) number of electron 50.0000026 magnetization augmentation part 2.0594144 magnetization Broyden mixing: rms(total) = 0.26551E-02 rms(broyden)= 0.26532E-02 rms(prec ) = 0.34963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0524 6.7321 3.3296 2.6213 1.9908 1.5174 1.1286 1.1286 1.1434 1.1434 0.9208 0.9208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3072.96898029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90641481 PAW double counting = 5859.96743009 -5798.49910456 entropy T*S EENTRO = 0.01395198 eigenvalues EBANDS = -566.32645022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06110108 eV energy without entropy = -91.07505306 energy(sigma->0) = -91.06575174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.5813755E-03 (-0.1101389E-04) number of electron 50.0000026 magnetization augmentation part 2.0588749 magnetization Broyden mixing: rms(total) = 0.10625E-02 rms(broyden)= 0.10615E-02 rms(prec ) = 0.13775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0313 7.1495 3.5725 2.6251 2.2031 1.7708 1.0942 1.0942 1.1074 1.1074 0.9082 0.9082 0.8352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3073.01721630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90905267 PAW double counting = 5863.25966117 -5801.79231404 entropy T*S EENTRO = 0.01395052 eigenvalues EBANDS = -566.28045359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06168245 eV energy without entropy = -91.07563297 energy(sigma->0) = -91.06633262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1384276E-03 (-0.2009786E-05) number of electron 50.0000026 magnetization augmentation part 2.0587562 magnetization Broyden mixing: rms(total) = 0.66216E-03 rms(broyden)= 0.66205E-03 rms(prec ) = 0.87455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0913 7.5291 4.0956 2.5264 2.5264 1.9506 1.1490 1.1490 1.1714 1.1714 1.0313 1.0313 0.9280 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3072.99819065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90843898 PAW double counting = 5863.62548350 -5802.15813859 entropy T*S EENTRO = 0.01395384 eigenvalues EBANDS = -566.29900506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06182088 eV energy without entropy = -91.07577472 energy(sigma->0) = -91.06647216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.9352301E-04 (-0.2266706E-05) number of electron 50.0000026 magnetization augmentation part 2.0585488 magnetization Broyden mixing: rms(total) = 0.42512E-03 rms(broyden)= 0.42447E-03 rms(prec ) = 0.57422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0289 7.6559 4.2928 2.6164 2.6164 1.7827 1.1338 1.1338 1.4149 1.1635 1.1635 0.9205 0.9205 0.8326 0.7573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3072.99160723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90857993 PAW double counting = 5863.92757380 -5802.46052514 entropy T*S EENTRO = 0.01395990 eigenvalues EBANDS = -566.30553278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06191440 eV energy without entropy = -91.07587430 energy(sigma->0) = -91.06656770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1947504E-04 (-0.4160096E-06) number of electron 50.0000026 magnetization augmentation part 2.0586306 magnetization Broyden mixing: rms(total) = 0.36471E-03 rms(broyden)= 0.36465E-03 rms(prec ) = 0.46981E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0019 7.7382 4.5459 2.6061 2.6061 1.7363 1.7363 1.0722 1.0722 1.1256 1.1256 1.0186 1.0186 0.9392 0.9392 0.7488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3072.97045462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90725380 PAW double counting = 5863.54006764 -5802.07273965 entropy T*S EENTRO = 0.01395713 eigenvalues EBANDS = -566.32565530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06193388 eV energy without entropy = -91.07589101 energy(sigma->0) = -91.06658625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1187183E-04 (-0.2702397E-06) number of electron 50.0000026 magnetization augmentation part 2.0587118 magnetization Broyden mixing: rms(total) = 0.16872E-03 rms(broyden)= 0.16847E-03 rms(prec ) = 0.21564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 7.8748 4.7775 2.6918 2.6918 2.0565 2.0565 1.0625 1.0625 1.1278 1.1278 0.9324 0.9324 0.9937 0.9937 1.0105 1.0105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3072.97003798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90719724 PAW double counting = 5863.59856935 -5802.13117696 entropy T*S EENTRO = 0.01395424 eigenvalues EBANDS = -566.32608875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06194575 eV energy without entropy = -91.07589999 energy(sigma->0) = -91.06659716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.9822070E-05 (-0.1708978E-06) number of electron 50.0000026 magnetization augmentation part 2.0587118 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1105.21048592 -Hartree energ DENC = -3072.97996590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90782227 PAW double counting = 5863.78834678 -5802.32112801 entropy T*S EENTRO = 0.01395466 eigenvalues EBANDS = -566.31662248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06195557 eV energy without entropy = -91.07591023 energy(sigma->0) = -91.06660712 -------------------------------------------------------------------------------------------------------- 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 -79.6819 2 -79.6245 3 -79.7366 4 -79.7688 5 -93.1664 6 -93.0722 7 -93.2219 8 -93.1655 9 -39.6953 10 -39.6516 11 -39.6652 12 -39.6356 13 -39.7492 14 -39.7341 15 -40.3642 16 -39.6229 17 -39.6421 18 -40.4492 E-fermi : -5.7124 XC(G=0): -2.5815 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3216 2.00000 2 -23.8039 2.00000 3 -23.7676 2.00000 4 -23.2297 2.00000 5 -14.2797 2.00000 6 -13.0771 2.00000 7 -13.0036 2.00000 8 -11.0509 2.00000 9 -10.4312 2.00000 10 -9.8673 2.00000 11 -9.5834 2.00000 12 -9.2667 2.00000 13 -9.1415 2.00000 14 -8.9111 2.00000 15 -8.5780 2.00000 16 -8.4777 2.00000 17 -8.0179 2.00000 18 -7.6397 2.00000 19 -7.6007 2.00000 20 -7.1497 2.00000 21 -6.9418 2.00000 22 -6.7353 2.00000 23 -6.2003 2.00302 24 -6.1898 2.00378 25 -5.8775 1.99259 26 0.1599 0.00000 27 0.3271 0.00000 28 0.4326 0.00000 29 0.6050 0.00000 30 0.8056 0.00000 31 1.3142 0.00000 32 1.4402 0.00000 33 1.4757 0.00000 34 1.5808 0.00000 35 1.7291 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3220 2.00000 2 -23.8044 2.00000 3 -23.7680 2.00000 4 -23.2303 2.00000 5 -14.2799 2.00000 6 -13.0776 2.00000 7 -13.0038 2.00000 8 -11.0515 2.00000 9 -10.4303 2.00000 10 -9.8676 2.00000 11 -9.5847 2.00000 12 -9.2671 2.00000 13 -9.1427 2.00000 14 -8.9112 2.00000 15 -8.5782 2.00000 16 -8.4786 2.00000 17 -8.0182 2.00000 18 -7.6405 2.00000 19 -7.6017 2.00000 20 -7.1507 2.00000 21 -6.9428 2.00000 22 -6.7367 2.00000 23 -6.1974 2.00322 24 -6.1905 2.00373 25 -5.8834 2.00554 26 0.2645 0.00000 27 0.3749 0.00000 28 0.4642 0.00000 29 0.6566 0.00000 30 0.7838 0.00000 31 0.9555 0.00000 32 1.3687 0.00000 33 1.5432 0.00000 34 1.5833 0.00000 35 1.7314 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0619555706 eV energy without entropy= -91.0759102314 energy(sigma->0) = -91.06660712 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.970 0.005 4.212 2 1.237 2.980 0.005 4.223 3 1.239 2.966 0.005 4.210 4 1.234 2.975 0.005 4.213 5 0.672 0.952 0.301 1.924 6 0.673 0.961 0.309 1.943 7 0.672 0.951 0.301 1.925 8 0.672 0.951 0.305 1.928 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 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 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.71 1.24 26.11 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 157.961 User time (sec): 157.189 System time (sec): 0.772 Elapsed time (sec): 158.127 Maximum memory used (kb): 892468. Average memory used (kb): N/A Minor page faults: 168737 Major page faults: 0 Voluntary context switches: 2701