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 03:14:53 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 0.466 0.249 0.476- 5 1.64 6 1.64 2 0.555 0.476 0.357- 6 1.64 8 1.65 3 0.327 0.379 0.667- 5 1.64 7 1.65 4 0.268 0.644 0.627- 18 0.98 7 1.65 5 0.327 0.251 0.564- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.334 0.428- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.258 0.514 0.730- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.536 0.639 0.367- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.324 0.125 0.644- 5 1.49 10 0.211 0.260 0.471- 5 1.49 11 0.669 0.253 0.326- 6 1.48 12 0.684 0.364 0.546- 6 1.49 13 0.112 0.492 0.750- 7 1.49 14 0.332 0.540 0.856- 7 1.49 15 0.396 0.673 0.329- 8 1.49 16 0.633 0.707 0.275- 8 1.49 17 0.561 0.688 0.507- 8 1.50 18 0.354 0.685 0.610- 4 0.98 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) 0.465905820 0.249401100 0.476144260 0.555102040 0.476038960 0.357284630 0.327458100 0.378623620 0.667172250 0.267584350 0.643561410 0.627320750 0.327466150 0.250776290 0.564407650 0.598060310 0.334436920 0.427915610 0.258003580 0.514100910 0.729956700 0.535832740 0.639439960 0.366669320 0.323960350 0.124606840 0.643892490 0.211235150 0.260059250 0.470848330 0.668629370 0.252759180 0.325975290 0.683526330 0.364211380 0.546486680 0.112045010 0.492270050 0.750095670 0.331896920 0.540298390 0.856250570 0.395650740 0.672557040 0.329044900 0.632589110 0.706534630 0.275059430 0.560972040 0.687965000 0.506828190 0.354167880 0.684876990 0.609705230 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) 0.46590582 0.24940110 0.47614426 0.55510204 0.47603896 0.35728463 0.32745810 0.37862362 0.66717225 0.26758435 0.64356141 0.62732075 0.32746615 0.25077629 0.56440765 0.59806031 0.33443692 0.42791561 0.25800358 0.51410091 0.72995670 0.53583274 0.63943996 0.36666932 0.32396035 0.12460684 0.64389249 0.21123515 0.26005925 0.47084833 0.66862937 0.25275918 0.32597529 0.68352633 0.36421138 0.54648668 0.11204501 0.49227005 0.75009567 0.33189692 0.54029839 0.85625057 0.39565074 0.67255704 0.32904490 0.63258911 0.70653463 0.27505943 0.56097204 0.68796500 0.50682819 0.35416788 0.68487699 0.60970523 position of ions in cartesian coordinates (Angst): 4.65905820 2.49401100 4.76144260 5.55102040 4.76038960 3.57284630 3.27458100 3.78623620 6.67172250 2.67584350 6.43561410 6.27320750 3.27466150 2.50776290 5.64407650 5.98060310 3.34436920 4.27915610 2.58003580 5.14100910 7.29956700 5.35832740 6.39439960 3.66669320 3.23960350 1.24606840 6.43892490 2.11235150 2.60059250 4.70848330 6.68629370 2.52759180 3.25975290 6.83526330 3.64211380 5.46486680 1.12045010 4.92270050 7.50095670 3.31896920 5.40298390 8.56250570 3.95650740 6.72557040 3.29044900 6.32589110 7.06534630 2.75059430 5.60972040 6.87965000 5.06828190 3.54167880 6.84876990 6.09705230 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3654043E+03 (-0.1429466E+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 = 845.99830402 -Hartree energ DENC = -2641.33676211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81848865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00090259 eigenvalues EBANDS = -271.79961431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.40433164 eV energy without entropy = 365.40523424 energy(sigma->0) = 365.40463251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3622001E+03 (-0.3493146E+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 = 845.99830402 -Hartree energ DENC = -2641.33676211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81848865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00322855 eigenvalues EBANDS = -634.00380518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.20427192 eV energy without entropy = 3.20104337 energy(sigma->0) = 3.20319574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9886667E+02 (-0.9851862E+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 = 845.99830402 -Hartree energ DENC = -2641.33676211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81848865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02035480 eigenvalues EBANDS = -732.88759866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66239531 eV energy without entropy = -95.68275011 energy(sigma->0) = -95.66918024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4524000E+01 (-0.4512950E+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 = 845.99830402 -Hartree energ DENC = -2641.33676211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81848865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02731348 eigenvalues EBANDS = -737.41855776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18639573 eV energy without entropy = -100.21370921 energy(sigma->0) = -100.19550022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8969526E-01 (-0.8964966E-01) number of electron 49.9999902 magnetization augmentation part 2.6712830 magnetization Broyden mixing: rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01 rms(prec ) = 0.27269E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2641.33676211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81848865 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02683966 eigenvalues EBANDS = -737.50777920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27609099 eV energy without entropy = -100.30293065 energy(sigma->0) = -100.28503754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8606030E+01 (-0.3110476E+01) number of electron 49.9999917 magnetization augmentation part 2.1063928 magnetization Broyden mixing: rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01 rms(prec ) = 0.12942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 1.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2744.15852289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57740153 PAW double counting = 3098.55977249 -3036.96812926 entropy T*S EENTRO = 0.02200562 eigenvalues EBANDS = -631.33604356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67006086 eV energy without entropy = -91.69206647 energy(sigma->0) = -91.67739606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7940255E+00 (-0.1828139E+00) number of electron 49.9999918 magnetization augmentation part 2.0207292 magnetization Broyden mixing: rms(total) = 0.48373E+00 rms(broyden)= 0.48366E+00 rms(prec ) = 0.58891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 1.1411 1.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2769.98968789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64469321 PAW double counting = 4704.97354957 -4643.48681816 entropy T*S EENTRO = 0.01977048 eigenvalues EBANDS = -606.67099783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87603540 eV energy without entropy = -90.89580589 energy(sigma->0) = -90.88262556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3757010E+00 (-0.5531383E-01) number of electron 49.9999917 magnetization augmentation part 2.0438466 magnetization Broyden mixing: rms(total) = 0.16666E+00 rms(broyden)= 0.16664E+00 rms(prec ) = 0.22607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2043 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2784.85884943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88272042 PAW double counting = 5419.79308363 -5358.30714608 entropy T*S EENTRO = 0.01797666 eigenvalues EBANDS = -592.66157482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50033440 eV energy without entropy = -90.51831106 energy(sigma->0) = -90.50632662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8239345E-01 (-0.1339439E-01) number of electron 49.9999917 magnetization augmentation part 2.0469128 magnetization Broyden mixing: rms(total) = 0.42198E-01 rms(broyden)= 0.42176E-01 rms(prec ) = 0.83389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 2.3876 1.1069 1.1069 1.5276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2800.68391872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90714762 PAW double counting = 5724.02626873 -5662.59603084 entropy T*S EENTRO = 0.01720869 eigenvalues EBANDS = -577.72207163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41794095 eV energy without entropy = -90.43514964 energy(sigma->0) = -90.42367718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4771028E-02 (-0.4683877E-02) number of electron 49.9999918 magnetization augmentation part 2.0358895 magnetization Broyden mixing: rms(total) = 0.31967E-01 rms(broyden)= 0.31953E-01 rms(prec ) = 0.53476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 2.2911 2.2911 0.9214 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2809.40646036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27804692 PAW double counting = 5759.64595271 -5698.23050061 entropy T*S EENTRO = 0.01668572 eigenvalues EBANDS = -569.35034953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41316992 eV energy without entropy = -90.42985564 energy(sigma->0) = -90.41873183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4012312E-02 (-0.7395792E-03) number of electron 49.9999918 magnetization augmentation part 2.0390270 magnetization Broyden mixing: rms(total) = 0.12454E-01 rms(broyden)= 0.12452E-01 rms(prec ) = 0.30734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 2.6670 1.9435 1.0087 1.2346 1.2303 1.2303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2810.10719785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21210866 PAW double counting = 5703.46382220 -5642.01395309 entropy T*S EENTRO = 0.01647945 eigenvalues EBANDS = -568.62189681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41718223 eV energy without entropy = -90.43366168 energy(sigma->0) = -90.42267538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3498574E-02 (-0.6719865E-03) number of electron 49.9999917 magnetization augmentation part 2.0431436 magnetization Broyden mixing: rms(total) = 0.13213E-01 rms(broyden)= 0.13203E-01 rms(prec ) = 0.22998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 2.6551 2.5513 0.9516 1.1203 1.1203 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2812.53876051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28722124 PAW double counting = 5704.61320724 -5643.15198461 entropy T*S EENTRO = 0.01619815 eigenvalues EBANDS = -566.28001754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42068081 eV energy without entropy = -90.43687896 energy(sigma->0) = -90.42608019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2408218E-02 (-0.1578849E-03) number of electron 49.9999918 magnetization augmentation part 2.0413119 magnetization Broyden mixing: rms(total) = 0.74431E-02 rms(broyden)= 0.74416E-02 rms(prec ) = 0.14471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 3.2490 2.5642 1.9529 0.9260 1.0880 1.0880 1.0985 1.0985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2813.45576683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28241924 PAW double counting = 5689.45944414 -5627.99732279 entropy T*S EENTRO = 0.01615763 eigenvalues EBANDS = -565.36147564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42308902 eV energy without entropy = -90.43924666 energy(sigma->0) = -90.42847490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3119245E-02 (-0.1453467E-03) number of electron 49.9999918 magnetization augmentation part 2.0398708 magnetization Broyden mixing: rms(total) = 0.65820E-02 rms(broyden)= 0.65785E-02 rms(prec ) = 0.98556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7073 4.3573 2.4217 2.4217 1.1473 1.1473 1.0670 0.8848 0.9594 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2814.86270365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31578759 PAW double counting = 5697.97937173 -5636.51750740 entropy T*S EENTRO = 0.01602442 eigenvalues EBANDS = -563.99063618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42620827 eV energy without entropy = -90.44223269 energy(sigma->0) = -90.43154974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1731415E-02 (-0.3314040E-04) number of electron 49.9999918 magnetization augmentation part 2.0389070 magnetization Broyden mixing: rms(total) = 0.53730E-02 rms(broyden)= 0.53720E-02 rms(prec ) = 0.76334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 4.9114 2.5590 2.4640 1.0688 1.0688 1.2330 1.0763 1.0763 0.9406 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.38808678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33072335 PAW double counting = 5702.16732966 -5640.70788231 entropy T*S EENTRO = 0.01594817 eigenvalues EBANDS = -563.47942699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42793968 eV energy without entropy = -90.44388785 energy(sigma->0) = -90.43325574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1347298E-02 (-0.1005311E-03) number of electron 49.9999918 magnetization augmentation part 2.0411185 magnetization Broyden mixing: rms(total) = 0.36489E-02 rms(broyden)= 0.36430E-02 rms(prec ) = 0.51286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8500 5.9520 2.9071 2.5785 1.7942 1.0200 1.0200 1.1190 1.1190 0.9897 0.9897 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.29904900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31551348 PAW double counting = 5696.05619752 -5634.59213052 entropy T*S EENTRO = 0.01594599 eigenvalues EBANDS = -563.55921965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42928698 eV energy without entropy = -90.44523297 energy(sigma->0) = -90.43460231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8036558E-03 (-0.1391651E-04) number of electron 49.9999918 magnetization augmentation part 2.0411173 magnetization Broyden mixing: rms(total) = 0.31670E-02 rms(broyden)= 0.31667E-02 rms(prec ) = 0.39630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8706 6.4619 3.0633 2.3327 2.3327 1.0288 1.0288 1.1337 1.1337 1.0259 1.0259 0.9977 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.34785583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31347889 PAW double counting = 5696.92142970 -5635.45797459 entropy T*S EENTRO = 0.01595829 eigenvalues EBANDS = -563.50858230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43009064 eV energy without entropy = -90.44604892 energy(sigma->0) = -90.43541007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3087149E-03 (-0.8772461E-05) number of electron 49.9999918 magnetization augmentation part 2.0409890 magnetization Broyden mixing: rms(total) = 0.15780E-02 rms(broyden)= 0.15772E-02 rms(prec ) = 0.20272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9444 6.9495 3.5381 2.4504 2.4504 1.7243 1.0577 1.0577 1.1366 1.1366 1.0062 1.0062 0.8817 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.29794586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30935226 PAW double counting = 5697.43074981 -5635.96662562 entropy T*S EENTRO = 0.01594010 eigenvalues EBANDS = -563.55532526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43039935 eV energy without entropy = -90.44633945 energy(sigma->0) = -90.43571272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1715622E-03 (-0.7436900E-05) number of electron 49.9999918 magnetization augmentation part 2.0402833 magnetization Broyden mixing: rms(total) = 0.88805E-03 rms(broyden)= 0.88653E-03 rms(prec ) = 0.11081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9290 7.2284 4.0284 2.6478 2.1869 1.7598 1.0447 1.0447 1.1159 1.1159 1.1012 1.1012 0.9822 0.8246 0.8246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.36127450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31390720 PAW double counting = 5700.97141644 -5639.50840176 entropy T*S EENTRO = 0.01592741 eigenvalues EBANDS = -563.49560091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43057091 eV energy without entropy = -90.44649832 energy(sigma->0) = -90.43588005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2641867E-04 (-0.6116739E-06) number of electron 49.9999918 magnetization augmentation part 2.0402937 magnetization Broyden mixing: rms(total) = 0.88693E-03 rms(broyden)= 0.88683E-03 rms(prec ) = 0.10780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9295 7.4493 4.0541 2.6198 2.1539 2.1539 1.0829 1.0829 1.1618 1.1618 1.2149 1.2149 0.9985 0.8958 0.8487 0.8487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.35578907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31363520 PAW double counting = 5700.55967467 -5639.09671080 entropy T*S EENTRO = 0.01593768 eigenvalues EBANDS = -563.50080024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43059733 eV energy without entropy = -90.44653501 energy(sigma->0) = -90.43590989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3972033E-04 (-0.7370989E-06) number of electron 49.9999918 magnetization augmentation part 2.0403262 magnetization Broyden mixing: rms(total) = 0.62003E-03 rms(broyden)= 0.61994E-03 rms(prec ) = 0.78793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9280 7.5621 4.3285 2.7254 2.7254 2.1246 1.0757 1.0757 1.3310 1.0735 1.0735 1.1344 1.1344 0.9074 0.8922 0.8922 0.7917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.34976300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31365402 PAW double counting = 5699.39775604 -5637.93488283 entropy T*S EENTRO = 0.01594704 eigenvalues EBANDS = -563.50680354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43063705 eV energy without entropy = -90.44658409 energy(sigma->0) = -90.43595273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1002500E-04 (-0.4936146E-06) number of electron 49.9999918 magnetization augmentation part 2.0404101 magnetization Broyden mixing: rms(total) = 0.24400E-03 rms(broyden)= 0.24378E-03 rms(prec ) = 0.30785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9256 7.6429 4.6561 2.8461 2.6606 2.1004 1.6439 1.1711 1.1711 1.0697 1.0697 1.1283 1.1283 0.9534 0.9534 0.8910 0.8910 0.7582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.33581214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31287673 PAW double counting = 5698.94692434 -5637.48383253 entropy T*S EENTRO = 0.01593980 eigenvalues EBANDS = -563.52019849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43064708 eV energy without entropy = -90.44658688 energy(sigma->0) = -90.43596035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2596424E-05 (-0.3379466E-06) number of electron 49.9999918 magnetization augmentation part 2.0404101 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.99830402 -Hartree energ DENC = -2815.33140005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31254483 PAW double counting = 5698.91290290 -5637.44970369 entropy T*S EENTRO = 0.01593382 eigenvalues EBANDS = -563.52438270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43064967 eV energy without entropy = -90.44658350 energy(sigma->0) = -90.43596095 -------------------------------------------------------------------------------------------------------- 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 -79.6704 2 -79.7365 3 -79.6663 4 -79.5905 5 -93.1183 6 -93.1223 7 -92.9793 8 -92.9148 9 -39.6245 10 -39.6155 11 -39.6672 12 -39.6356 13 -39.6392 14 -39.5759 15 -39.8079 16 -39.8446 17 -39.9518 18 -43.8372 E-fermi : -5.7929 XC(G=0): -2.6584 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1821 2.00000 2 -23.9842 2.00000 3 -23.6689 2.00000 4 -23.3343 2.00000 5 -14.0968 2.00000 6 -13.4267 2.00000 7 -12.6324 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0.188E+02 0.948E+01 0.239E+02 -.134E-02 0.103E-02 0.126E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65906 2.49401 4.76144 0.073490 0.055058 -0.045753 5.55102 4.76039 3.57285 0.002632 0.121189 -0.005911 3.27458 3.78624 6.67172 -0.027982 -0.030514 -0.003055 2.67584 6.43561 6.27321 0.091069 0.007536 -0.007989 3.27466 2.50776 5.64408 -0.049233 -0.057840 -0.024410 5.98060 3.34437 4.27916 -0.031927 -0.051994 0.049116 2.58004 5.14101 7.29957 0.040991 0.067014 -0.083778 5.35833 6.39440 3.66669 0.005802 -0.089515 -0.016296 3.23960 1.24607 6.43892 -0.007167 0.074402 -0.034699 2.11235 2.60059 4.70848 0.059565 -0.003709 0.057266 6.68629 2.52759 3.25975 -0.010942 -0.016183 0.024169 6.83526 3.64211 5.46487 0.001413 -0.021101 -0.006397 1.12045 4.92270 7.50096 0.072524 0.023451 -0.013731 3.31897 5.40298 8.56251 -0.026199 0.030194 0.060860 3.95651 6.72557 3.29045 0.007968 0.048673 -0.026408 6.32589 7.06535 2.75059 -0.029840 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2.943 0.010 4.197 5 0.670 0.955 0.307 1.932 6 0.671 0.956 0.308 1.935 7 0.674 0.958 0.299 1.931 8 0.686 0.976 0.203 1.865 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.14 26.03 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 162.277 User time (sec): 161.349 System time (sec): 0.928 Elapsed time (sec): 162.546 Maximum memory used (kb): 888340. Average memory used (kb): N/A Minor page faults: 171165 Major page faults: 0 Voluntary context switches: 5813