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 04:30:41 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 0.460 0.260 0.494- 6 1.64 5 1.64 2 0.529 0.493 0.373- 6 1.64 8 1.65 3 0.308 0.350 0.700- 7 1.64 5 1.65 4 0.325 0.609 0.617- 18 0.97 7 1.66 5 0.325 0.235 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.583 0.350 0.432- 11 1.49 12 1.50 2 1.64 1 1.64 7 0.262 0.505 0.731- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.558 0.655 0.364- 17 1.48 16 1.49 15 1.49 2 1.65 9 0.338 0.102 0.648- 5 1.49 10 0.206 0.240 0.492- 5 1.49 11 0.640 0.272 0.319- 6 1.49 12 0.684 0.375 0.539- 6 1.50 13 0.114 0.516 0.728- 7 1.49 14 0.320 0.537 0.864- 7 1.48 15 0.431 0.725 0.326- 8 1.49 16 0.660 0.680 0.260- 8 1.49 17 0.608 0.708 0.493- 8 1.48 18 0.260 0.660 0.567- 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) 0.460079690 0.260425920 0.493548310 0.528925860 0.493279060 0.373313060 0.308022430 0.349908620 0.700300220 0.324565380 0.608590420 0.617305130 0.324743360 0.235448100 0.582793180 0.582679610 0.350024800 0.431964540 0.262362560 0.504537030 0.731254140 0.557724930 0.655369790 0.364010770 0.338172670 0.102362400 0.648493630 0.206248690 0.239666470 0.492034310 0.639942800 0.272189370 0.318931640 0.683784680 0.374882940 0.539378660 0.113586410 0.515841850 0.727513230 0.320009790 0.537323500 0.864122120 0.431440350 0.724528220 0.326280050 0.660497210 0.680390600 0.259749950 0.607634190 0.707853350 0.493414270 0.259665580 0.659895630 0.566650590 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) 0.46007969 0.26042592 0.49354831 0.52892586 0.49327906 0.37331306 0.30802243 0.34990862 0.70030022 0.32456538 0.60859042 0.61730513 0.32474336 0.23544810 0.58279318 0.58267961 0.35002480 0.43196454 0.26236256 0.50453703 0.73125414 0.55772493 0.65536979 0.36401077 0.33817267 0.10236240 0.64849363 0.20624869 0.23966647 0.49203431 0.63994280 0.27218937 0.31893164 0.68378468 0.37488294 0.53937866 0.11358641 0.51584185 0.72751323 0.32000979 0.53732350 0.86412212 0.43144035 0.72452822 0.32628005 0.66049721 0.68039060 0.25974995 0.60763419 0.70785335 0.49341427 0.25966558 0.65989563 0.56665059 position of ions in cartesian coordinates (Angst): 4.60079690 2.60425920 4.93548310 5.28925860 4.93279060 3.73313060 3.08022430 3.49908620 7.00300220 3.24565380 6.08590420 6.17305130 3.24743360 2.35448100 5.82793180 5.82679610 3.50024800 4.31964540 2.62362560 5.04537030 7.31254140 5.57724930 6.55369790 3.64010770 3.38172670 1.02362400 6.48493630 2.06248690 2.39666470 4.92034310 6.39942800 2.72189370 3.18931640 6.83784680 3.74882940 5.39378660 1.13586410 5.15841850 7.27513230 3.20009790 5.37323500 8.64122120 4.31440350 7.24528220 3.26280050 6.60497210 6.80390600 2.59749950 6.07634190 7.07853350 4.93414270 2.59665580 6.59895630 5.66650590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4062 (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 : 632 total energy-change (2. order) : 0.3641106E+03 (-0.1432224E+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 = 880.04795885 -Hartree energ DENC = -2675.00267798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80242049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00254893 eigenvalues EBANDS = -273.45935342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.11061699 eV energy without entropy = 364.11316593 energy(sigma->0) = 364.11146664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3638643E+03 (-0.3537421E+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 = 880.04795885 -Hartree energ DENC = -2675.00267798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80242049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00525799 eigenvalues EBANDS = -637.33146693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.24631041 eV energy without entropy = 0.24105242 energy(sigma->0) = 0.24455774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9633636E+02 (-0.9602235E+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 = 880.04795885 -Hartree energ DENC = -2675.00267798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80242049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02393493 eigenvalues EBANDS = -733.68650762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.09005335 eV energy without entropy = -96.11398828 energy(sigma->0) = -96.09803166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4161562E+01 (-0.4150829E+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 = 880.04795885 -Hartree energ DENC = -2675.00267798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80242049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02707906 eigenvalues EBANDS = -737.85121392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25161551 eV energy without entropy = -100.27869457 energy(sigma->0) = -100.26064187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8128086E-01 (-0.8124657E-01) number of electron 50.0000120 magnetization augmentation part 2.6699701 magnetization Broyden mixing: rms(total) = 0.22188E+01 rms(broyden)= 0.22178E+01 rms(prec ) = 0.27313E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2675.00267798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80242049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02675835 eigenvalues EBANDS = -737.93217408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33289637 eV energy without entropy = -100.35965473 energy(sigma->0) = -100.34181583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8615523E+01 (-0.3095262E+01) number of electron 50.0000104 magnetization augmentation part 2.1086869 magnetization Broyden mixing: rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1677 1.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2778.38427989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54880488 PAW double counting = 3099.52094069 -3037.93095147 entropy T*S EENTRO = 0.03203383 eigenvalues EBANDS = -631.18703194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71737385 eV energy without entropy = -91.74940768 energy(sigma->0) = -91.72805179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8405319E+00 (-0.1808726E+00) number of electron 50.0000102 magnetization augmentation part 2.0219883 magnetization Broyden mixing: rms(total) = 0.48411E+00 rms(broyden)= 0.48404E+00 rms(prec ) = 0.59295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 1.1334 1.3942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2805.18014586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65345729 PAW double counting = 4717.20866299 -4655.72869941 entropy T*S EENTRO = 0.03192171 eigenvalues EBANDS = -605.54514867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87684191 eV energy without entropy = -90.90876362 energy(sigma->0) = -90.88748248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3979562E+00 (-0.5493867E-01) number of electron 50.0000102 magnetization augmentation part 2.0434217 magnetization Broyden mixing: rms(total) = 0.16883E+00 rms(broyden)= 0.16881E+00 rms(prec ) = 0.23429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.1694 1.1049 1.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2820.78882541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90812809 PAW double counting = 5435.29739245 -5373.82049967 entropy T*S EENTRO = 0.02765459 eigenvalues EBANDS = -590.78584583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47888574 eV energy without entropy = -90.50654033 energy(sigma->0) = -90.48810394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9722901E-01 (-0.1320973E-01) number of electron 50.0000102 magnetization augmentation part 2.0480364 magnetization Broyden mixing: rms(total) = 0.44288E-01 rms(broyden)= 0.44261E-01 rms(prec ) = 0.91326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.3409 1.1355 1.1355 1.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2836.78975313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92132981 PAW double counting = 5723.54943513 -5662.12580548 entropy T*S EENTRO = 0.02496054 eigenvalues EBANDS = -575.64493365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38165673 eV energy without entropy = -90.40661727 energy(sigma->0) = -90.38997691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7621784E-02 (-0.4606273E-02) number of electron 50.0000102 magnetization augmentation part 2.0379833 magnetization Broyden mixing: rms(total) = 0.34774E-01 rms(broyden)= 0.34760E-01 rms(prec ) = 0.62949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 2.1506 2.1506 0.9738 1.2057 1.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2844.44969479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25152406 PAW double counting = 5757.66376349 -5696.25553545 entropy T*S EENTRO = 0.02454954 eigenvalues EBANDS = -568.29175183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37403495 eV energy without entropy = -90.39858448 energy(sigma->0) = -90.38221813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.5071353E-02 (-0.1784229E-02) number of electron 50.0000102 magnetization augmentation part 2.0459792 magnetization Broyden mixing: rms(total) = 0.20159E-01 rms(broyden)= 0.20143E-01 rms(prec ) = 0.40322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 2.5641 2.1533 1.0506 1.0506 1.0907 1.0907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2846.31711560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20818589 PAW double counting = 5698.72368265 -5637.27134200 entropy T*S EENTRO = 0.02555880 eigenvalues EBANDS = -566.43118608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37910630 eV energy without entropy = -90.40466509 energy(sigma->0) = -90.38762590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5514435E-03 (-0.6358626E-03) number of electron 50.0000102 magnetization augmentation part 2.0424480 magnetization Broyden mixing: rms(total) = 0.13922E-01 rms(broyden)= 0.13919E-01 rms(prec ) = 0.26778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 2.6864 2.6864 0.9338 1.1851 1.1851 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2849.67424223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34381203 PAW double counting = 5718.20603732 -5656.76065535 entropy T*S EENTRO = 0.02474574 eigenvalues EBANDS = -563.20246531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37965774 eV energy without entropy = -90.40440349 energy(sigma->0) = -90.38790632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4416760E-02 (-0.6699118E-03) number of electron 50.0000102 magnetization augmentation part 2.0406693 magnetization Broyden mixing: rms(total) = 0.11044E-01 rms(broyden)= 0.11032E-01 rms(prec ) = 0.18486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5047 2.9104 2.4095 1.4711 1.1842 1.1842 0.9499 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2851.02506227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34108415 PAW double counting = 5700.81504905 -5639.35781930 entropy T*S EENTRO = 0.02342845 eigenvalues EBANDS = -561.86386463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38407450 eV energy without entropy = -90.40750295 energy(sigma->0) = -90.39188399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2484398E-02 (-0.1019453E-03) number of electron 50.0000102 magnetization augmentation part 2.0405908 magnetization Broyden mixing: rms(total) = 0.70888E-02 rms(broyden)= 0.70879E-02 rms(prec ) = 0.12176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 3.9336 2.5911 2.0236 1.1494 1.1494 0.9543 1.0397 0.9681 0.9681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2851.87988713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36359746 PAW double counting = 5705.14159931 -5643.68257265 entropy T*S EENTRO = 0.02318655 eigenvalues EBANDS = -561.03559248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38655890 eV energy without entropy = -90.40974545 energy(sigma->0) = -90.39428775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2526367E-02 (-0.7183446E-04) number of electron 50.0000102 magnetization augmentation part 2.0409101 magnetization Broyden mixing: rms(total) = 0.24961E-02 rms(broyden)= 0.24929E-02 rms(prec ) = 0.58040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7487 5.0781 2.6879 2.2279 1.1536 1.1536 0.9221 1.1468 1.1468 0.9853 0.9853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.51826264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36625229 PAW double counting = 5700.83351325 -5639.37223082 entropy T*S EENTRO = 0.02300452 eigenvalues EBANDS = -560.40447192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38908527 eV energy without entropy = -90.41208979 energy(sigma->0) = -90.39675344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.2052426E-02 (-0.2968147E-04) number of electron 50.0000102 magnetization augmentation part 2.0408153 magnetization Broyden mixing: rms(total) = 0.25741E-02 rms(broyden)= 0.25726E-02 rms(prec ) = 0.42847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7469 5.5415 2.7102 2.3363 0.9949 0.9949 1.1492 1.1492 1.1906 1.1906 0.9259 1.0323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.74552852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36656939 PAW double counting = 5702.10391048 -5640.64347935 entropy T*S EENTRO = 0.02284576 eigenvalues EBANDS = -560.17856549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39113769 eV energy without entropy = -90.41398345 energy(sigma->0) = -90.39875295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8812141E-03 (-0.8255265E-05) number of electron 50.0000102 magnetization augmentation part 2.0410062 magnetization Broyden mixing: rms(total) = 0.14466E-02 rms(broyden)= 0.14456E-02 rms(prec ) = 0.26811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8012 6.0854 2.8785 2.4270 1.7087 1.0073 1.0073 1.2858 1.1706 1.1706 0.9230 0.9748 0.9748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.75772606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36367401 PAW double counting = 5702.06481218 -5640.60456866 entropy T*S EENTRO = 0.02248282 eigenvalues EBANDS = -560.16380323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39201891 eV energy without entropy = -90.41450173 energy(sigma->0) = -90.39951318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.7077161E-03 (-0.1664280E-04) number of electron 50.0000102 magnetization augmentation part 2.0408106 magnetization Broyden mixing: rms(total) = 0.14678E-02 rms(broyden)= 0.14657E-02 rms(prec ) = 0.21920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8769 6.8051 3.4547 2.5894 2.1367 1.1472 1.1472 1.0576 1.0576 0.9104 1.0638 1.0638 0.9833 0.9833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.75672759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36111263 PAW double counting = 5702.74015879 -5641.28070709 entropy T*S EENTRO = 0.02208668 eigenvalues EBANDS = -560.16176008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39272662 eV energy without entropy = -90.41481330 energy(sigma->0) = -90.40008885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1813307E-03 (-0.3127249E-05) number of electron 50.0000102 magnetization augmentation part 2.0407765 magnetization Broyden mixing: rms(total) = 0.72710E-03 rms(broyden)= 0.72669E-03 rms(prec ) = 0.12712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8819 7.3087 3.7552 2.5777 2.0873 1.1364 1.1364 1.0105 1.0105 1.2471 1.1448 1.1448 0.9408 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.74378564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36001320 PAW double counting = 5702.74461097 -5641.28505056 entropy T*S EENTRO = 0.02202338 eigenvalues EBANDS = -560.17382935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39290796 eV energy without entropy = -90.41493134 energy(sigma->0) = -90.40024908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.8580557E-04 (-0.1448983E-05) number of electron 50.0000102 magnetization augmentation part 2.0408101 magnetization Broyden mixing: rms(total) = 0.58419E-03 rms(broyden)= 0.58367E-03 rms(prec ) = 0.10758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9684 7.7483 4.3694 2.6868 2.3483 2.0088 1.0663 1.0663 0.9651 0.9651 1.1675 1.1675 1.0504 1.0074 1.0074 0.9016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.73152213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35956536 PAW double counting = 5702.71807262 -5641.25823506 entropy T*S EENTRO = 0.02190838 eigenvalues EBANDS = -560.18589298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39299376 eV energy without entropy = -90.41490214 energy(sigma->0) = -90.40029655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.7942804E-04 (-0.1345974E-05) number of electron 50.0000102 magnetization augmentation part 2.0408156 magnetization Broyden mixing: rms(total) = 0.57104E-03 rms(broyden)= 0.56978E-03 rms(prec ) = 0.10022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9606 8.0751 4.7397 2.7962 2.3693 2.0852 1.1105 1.1105 0.9770 0.9770 1.1493 1.1493 1.1364 0.9598 0.9598 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.71179962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35901440 PAW double counting = 5702.56367966 -5641.10365518 entropy T*S EENTRO = 0.02164329 eigenvalues EBANDS = -560.20506577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39307319 eV energy without entropy = -90.41471647 energy(sigma->0) = -90.40028762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.9436753E-05 (-0.1759057E-05) number of electron 50.0000102 magnetization augmentation part 2.0408156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.04795885 -Hartree energ DENC = -2852.70838879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35894938 PAW double counting = 5702.50989997 -5641.04985546 entropy T*S EENTRO = 0.02146359 eigenvalues EBANDS = -560.20826136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39308263 eV energy without entropy = -90.41454622 energy(sigma->0) = -90.40023716 -------------------------------------------------------------------------------------------------------- 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 -79.6611 2 -79.5766 3 -79.5965 4 -79.6475 5 -93.1093 6 -93.0624 7 -92.9763 8 -92.6230 9 -39.6345 10 -39.6017 11 -39.5712 12 -39.6048 13 -39.6001 14 -39.5414 15 -39.6725 16 -39.5850 17 -39.5841 18 -44.0176 E-fermi : -5.7447 XC(G=0): -2.6508 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1972 2.00000 2 -23.9506 2.00000 3 -23.6060 2.00000 4 -23.2926 2.00000 5 -14.0477 2.00000 6 -13.2829 2.00000 7 -12.4872 2.00000 8 -11.4806 2.00000 9 -10.4568 2.00000 10 -9.9137 2.00000 11 -9.3951 2.00000 12 -9.1807 2.00000 13 -8.9778 2.00000 14 -8.7521 2.00000 15 -8.2181 2.00000 16 -8.0543 2.00000 17 -7.8258 2.00000 18 -7.5161 2.00000 19 -7.2199 2.00000 20 -6.9153 2.00000 21 -6.6649 2.00000 22 -6.3982 2.00004 23 -6.2802 2.00101 24 -6.0807 2.03882 25 -5.8955 1.95486 26 -0.0765 0.00000 27 0.2167 0.00000 28 0.5614 0.00000 29 0.6402 0.00000 30 0.7483 0.00000 31 1.1504 0.00000 32 1.4461 0.00000 33 1.5251 0.00000 34 1.6513 0.00000 35 1.6824 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1977 2.00000 2 -23.9511 2.00000 3 -23.6065 2.00000 4 -23.2930 2.00000 5 -14.0479 2.00000 6 -13.2832 2.00000 7 -12.4877 2.00000 8 -11.4811 2.00000 9 -10.4556 2.00000 10 -9.9149 2.00000 11 -9.3971 2.00000 12 -9.1805 2.00000 13 -8.9769 2.00000 14 -8.7530 2.00000 15 -8.2188 2.00000 16 -8.0546 2.00000 17 -7.8265 2.00000 18 -7.5161 2.00000 19 -7.2217 2.00000 20 -6.9167 2.00000 21 -6.6656 2.00000 22 -6.3996 2.00004 23 -6.2816 2.00098 24 -6.0765 2.04069 25 -5.9012 1.97107 26 0.0615 0.00000 27 0.2828 0.00000 28 0.5133 0.00000 29 0.6104 0.00000 30 0.7410 0.00000 31 0.9619 0.00000 32 1.2863 0.00000 33 1.4462 0.00000 34 1.6649 0.00000 35 1.7428 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 ----------------------------------------------------------------------------------------------- -.424E+02 0.160E+03 0.523E+02 0.449E+02 -.173E+03 -.578E+02 -.258E+01 0.131E+02 0.549E+01 -.309E-02 0.107E-02 0.362E-02 -.148E+02 -.401E+02 0.129E+03 -.140E+01 0.366E+02 -.139E+03 0.162E+02 0.343E+01 0.986E+01 -.351E-02 0.340E-02 0.669E-03 0.486E+02 0.842E+02 -.162E+03 -.424E+02 -.923E+02 0.179E+03 -.607E+01 0.793E+01 -.171E+02 -.332E-02 0.778E-02 0.625E-02 -.108E+02 -.155E+03 -.454E+01 0.491E+02 0.154E+03 0.420E+01 -.383E+02 0.972E+00 0.438E+00 -.476E-02 0.181E-02 0.650E-02 0.986E+02 0.145E+03 0.432E+01 -.101E+03 -.147E+03 -.496E+01 0.256E+01 0.260E+01 0.691E+00 -.150E-02 0.333E-02 0.418E-02 -.157E+03 0.633E+02 0.332E+02 0.161E+03 -.640E+02 -.336E+02 -.392E+01 0.634E+00 0.433E+00 -.163E-02 0.411E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3930826257 eV energy without entropy= -90.4145462204 energy(sigma->0) = -90.40023716 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.973 0.005 4.213 3 1.237 2.972 0.005 4.213 4 1.245 2.943 0.011 4.199 5 0.669 0.951 0.304 1.925 6 0.669 0.957 0.310 1.936 7 0.675 0.960 0.297 1.932 8 0.688 0.983 0.204 1.875 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 0.153 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 0.153 15 0.151 0.001 0.000 0.152 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.179 User time (sec): 156.351 System time (sec): 0.828 Elapsed time (sec): 157.416 Maximum memory used (kb): 882360. Average memory used (kb): N/A Minor page faults: 122103 Major page faults: 0 Voluntary context switches: 4420