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 08:32:47 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 0.467 0.262 0.491- 6 1.64 5 1.64 2 0.557 0.505 0.427- 6 1.63 8 1.64 3 0.284 0.348 0.673- 7 1.64 5 1.64 4 0.238 0.580 0.553- 18 0.97 7 1.66 5 0.326 0.230 0.568- 10 1.49 9 1.49 3 1.64 1 1.64 6 0.599 0.348 0.447- 12 1.49 11 1.49 2 1.63 1 1.64 7 0.241 0.504 0.700- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.581 0.665 0.401- 15 1.49 17 1.49 16 1.49 2 1.64 9 0.344 0.106 0.648- 5 1.49 10 0.218 0.215 0.466- 5 1.49 11 0.648 0.292 0.319- 6 1.49 12 0.700 0.339 0.555- 6 1.49 13 0.106 0.508 0.764- 7 1.49 14 0.343 0.563 0.791- 7 1.49 15 0.457 0.738 0.437- 8 1.49 16 0.613 0.689 0.257- 8 1.49 17 0.695 0.716 0.484- 8 1.49 18 0.193 0.665 0.548- 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) 0.466950610 0.261629330 0.491070730 0.557048710 0.504796510 0.427203090 0.284090760 0.348473590 0.673305310 0.237897400 0.579730640 0.552860440 0.325663390 0.230213490 0.567847840 0.598725180 0.348154530 0.447389450 0.240923220 0.504167080 0.700102750 0.581178030 0.665116080 0.401125790 0.343782530 0.105805310 0.648130100 0.218100770 0.214550420 0.465694500 0.648128970 0.291624870 0.318979110 0.700475640 0.339234010 0.555464040 0.106498440 0.507952170 0.764491010 0.343039740 0.562965560 0.791476960 0.457038440 0.738321050 0.437463580 0.613184030 0.688983120 0.257216970 0.694772580 0.715518540 0.483640810 0.192587520 0.665281510 0.547595750 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) 0.46695061 0.26162933 0.49107073 0.55704871 0.50479651 0.42720309 0.28409076 0.34847359 0.67330531 0.23789740 0.57973064 0.55286044 0.32566339 0.23021349 0.56784784 0.59872518 0.34815453 0.44738945 0.24092322 0.50416708 0.70010275 0.58117803 0.66511608 0.40112579 0.34378253 0.10580531 0.64813010 0.21810077 0.21455042 0.46569450 0.64812897 0.29162487 0.31897911 0.70047564 0.33923401 0.55546404 0.10649844 0.50795217 0.76449101 0.34303974 0.56296556 0.79147696 0.45703844 0.73832105 0.43746358 0.61318403 0.68898312 0.25721697 0.69477258 0.71551854 0.48364081 0.19258752 0.66528151 0.54759575 position of ions in cartesian coordinates (Angst): 4.66950610 2.61629330 4.91070730 5.57048710 5.04796510 4.27203090 2.84090760 3.48473590 6.73305310 2.37897400 5.79730640 5.52860440 3.25663390 2.30213490 5.67847840 5.98725180 3.48154530 4.47389450 2.40923220 5.04167080 7.00102750 5.81178030 6.65116080 4.01125790 3.43782530 1.05805310 6.48130100 2.18100770 2.14550420 4.65694500 6.48128970 2.91624870 3.18979110 7.00475640 3.39234010 5.55464040 1.06498440 5.07952170 7.64491010 3.43039740 5.62965560 7.91476960 4.57038440 7.38321050 4.37463580 6.13184030 6.88983120 2.57216970 6.94772580 7.15518540 4.83640810 1.92587520 6.65281510 5.47595750 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1339 Maximum index for augmentation-charges 4064 (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) : 0.3670211E+03 (-0.1430005E+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 = 878.80893958 -Hartree energ DENC = -2672.40301768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81151329 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00906502 eigenvalues EBANDS = -271.93017007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.02114813 eV energy without entropy = 367.01208311 energy(sigma->0) = 367.01812646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3661213E+03 (-0.3549108E+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 = 878.80893958 -Hartree energ DENC = -2672.40301768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81151329 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00421893 eigenvalues EBANDS = -638.04665954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.89981257 eV energy without entropy = 0.89559364 energy(sigma->0) = 0.89840626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9697564E+02 (-0.9668579E+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 = 878.80893958 -Hartree energ DENC = -2672.40301768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81151329 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02574964 eigenvalues EBANDS = -735.04383009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07582726 eV energy without entropy = -96.10157691 energy(sigma->0) = -96.08441048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4257446E+01 (-0.4247951E+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 = 878.80893958 -Hartree energ DENC = -2672.40301768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81151329 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02895476 eigenvalues EBANDS = -739.30448106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33327312 eV energy without entropy = -100.36222788 energy(sigma->0) = -100.34292471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8339979E-01 (-0.8337074E-01) number of electron 49.9999975 magnetization augmentation part 2.6848187 magnetization Broyden mixing: rms(total) = 0.22358E+01 rms(broyden)= 0.22347E+01 rms(prec ) = 0.27494E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2672.40301768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81151329 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02889491 eigenvalues EBANDS = -739.38782100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41667291 eV energy without entropy = -100.44556782 energy(sigma->0) = -100.42630455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8723566E+01 (-0.3125010E+01) number of electron 49.9999977 magnetization augmentation part 2.1209398 magnetization Broyden mixing: rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01 rms(prec ) = 0.13100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 1.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2776.70442121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58980874 PAW double counting = 3118.39220993 -3056.82723057 entropy T*S EENTRO = 0.02623272 eigenvalues EBANDS = -631.61379730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69310691 eV energy without entropy = -91.71933964 energy(sigma->0) = -91.70185115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8569534E+00 (-0.1822773E+00) number of electron 49.9999977 magnetization augmentation part 2.0359586 magnetization Broyden mixing: rms(total) = 0.48526E+00 rms(broyden)= 0.48517E+00 rms(prec ) = 0.59704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 1.1238 1.3960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2803.48165693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70454096 PAW double counting = 4753.59697775 -4692.15431355 entropy T*S EENTRO = 0.02662556 eigenvalues EBANDS = -605.97241807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83615351 eV energy without entropy = -90.86277907 energy(sigma->0) = -90.84502870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4098706E+00 (-0.5488836E-01) number of electron 49.9999978 magnetization augmentation part 2.0553594 magnetization Broyden mixing: rms(total) = 0.17980E+00 rms(broyden)= 0.17975E+00 rms(prec ) = 0.24849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 2.0977 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2819.25067221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97369245 PAW double counting = 5471.25532710 -5409.82361729 entropy T*S EENTRO = 0.02574276 eigenvalues EBANDS = -591.05084651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42628293 eV energy without entropy = -90.45202569 energy(sigma->0) = -90.43486385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9138632E-01 (-0.1501139E-01) number of electron 49.9999977 magnetization augmentation part 2.0645401 magnetization Broyden mixing: rms(total) = 0.59596E-01 rms(broyden)= 0.59499E-01 rms(prec ) = 0.11239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 2.2620 1.1194 1.1194 0.7917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2833.38799976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88184549 PAW double counting = 5780.37796621 -5718.99359165 entropy T*S EENTRO = 0.02655328 eigenvalues EBANDS = -577.68376094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33489661 eV energy without entropy = -90.36144988 energy(sigma->0) = -90.34374770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1608239E-01 (-0.4074521E-02) number of electron 49.9999977 magnetization augmentation part 2.0566928 magnetization Broyden mixing: rms(total) = 0.35890E-01 rms(broyden)= 0.35880E-01 rms(prec ) = 0.72584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3373 2.2052 1.6380 1.0352 1.0352 0.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2840.15160937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21374829 PAW double counting = 5837.20860335 -5775.84708439 entropy T*S EENTRO = 0.02505461 eigenvalues EBANDS = -571.21161748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31881422 eV energy without entropy = -90.34386883 energy(sigma->0) = -90.32716576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1786868E-02 (-0.1412371E-02) number of electron 49.9999978 magnetization augmentation part 2.0509614 magnetization Broyden mixing: rms(total) = 0.25303E-01 rms(broyden)= 0.25267E-01 rms(prec ) = 0.51791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 2.3450 2.3450 1.0472 1.0472 0.8021 0.8021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2844.78044187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34293590 PAW double counting = 5809.42418241 -5748.04597929 entropy T*S EENTRO = 0.02456910 eigenvalues EBANDS = -566.72995811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32060109 eV energy without entropy = -90.34517019 energy(sigma->0) = -90.32879079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2572324E-02 (-0.3097638E-03) number of electron 49.9999977 magnetization augmentation part 2.0528280 magnetization Broyden mixing: rms(total) = 0.13951E-01 rms(broyden)= 0.13905E-01 rms(prec ) = 0.31538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.5343 2.5343 1.1803 1.1803 0.9876 0.7390 0.7390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2847.62132860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40255418 PAW double counting = 5778.61471541 -5717.21395589 entropy T*S EENTRO = 0.02516491 eigenvalues EBANDS = -563.97441419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32317341 eV energy without entropy = -90.34833832 energy(sigma->0) = -90.33156171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3426343E-02 (-0.3166135E-03) number of electron 49.9999977 magnetization augmentation part 2.0552852 magnetization Broyden mixing: rms(total) = 0.11316E-01 rms(broyden)= 0.11304E-01 rms(prec ) = 0.21272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 2.8781 2.4448 1.4518 1.1275 1.1275 0.9405 0.7276 0.7276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2849.19528370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41978225 PAW double counting = 5762.88546729 -5701.46898590 entropy T*S EENTRO = 0.02470314 eigenvalues EBANDS = -562.43637361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32659976 eV energy without entropy = -90.35130290 energy(sigma->0) = -90.33483414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.3256736E-02 (-0.1614064E-03) number of electron 49.9999977 magnetization augmentation part 2.0537220 magnetization Broyden mixing: rms(total) = 0.48216E-02 rms(broyden)= 0.48140E-02 rms(prec ) = 0.11380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6147 4.2957 2.5016 2.1087 1.1332 1.1332 1.0067 0.9291 0.7122 0.7122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2850.84799790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45941903 PAW double counting = 5766.18174421 -5704.76800553 entropy T*S EENTRO = 0.02483460 eigenvalues EBANDS = -560.82394168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32985649 eV energy without entropy = -90.35469109 energy(sigma->0) = -90.33813469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2849431E-02 (-0.8095059E-04) number of electron 49.9999977 magnetization augmentation part 2.0526888 magnetization Broyden mixing: rms(total) = 0.48518E-02 rms(broyden)= 0.48489E-02 rms(prec ) = 0.81026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6267 4.6006 2.5993 2.3056 1.1460 1.1460 1.0452 1.0452 0.9397 0.7197 0.7197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.66902493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46210359 PAW double counting = 5764.10103776 -5702.68601191 entropy T*S EENTRO = 0.02473688 eigenvalues EBANDS = -560.00963808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33270592 eV energy without entropy = -90.35744280 energy(sigma->0) = -90.34095155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1944307E-02 (-0.4291472E-04) number of electron 49.9999977 magnetization augmentation part 2.0536734 magnetization Broyden mixing: rms(total) = 0.28127E-02 rms(broyden)= 0.28066E-02 rms(prec ) = 0.51244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7470 5.8233 2.8050 2.3113 1.8035 1.1030 1.1030 0.9601 0.9601 0.9104 0.7187 0.7187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.79755962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45601157 PAW double counting = 5763.22070245 -5701.80458108 entropy T*S EENTRO = 0.02486282 eigenvalues EBANDS = -559.87817714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33465023 eV energy without entropy = -90.35951305 energy(sigma->0) = -90.34293783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1436748E-02 (-0.3051901E-04) number of electron 49.9999977 magnetization augmentation part 2.0540558 magnetization Broyden mixing: rms(total) = 0.35470E-02 rms(broyden)= 0.35453E-02 rms(prec ) = 0.47330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7151 5.9359 3.0083 2.2351 2.1228 1.1255 1.1255 0.8807 0.8807 0.9555 0.8827 0.7144 0.7144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.74634533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44540935 PAW double counting = 5760.94019118 -5699.52370687 entropy T*S EENTRO = 0.02478233 eigenvalues EBANDS = -559.92050841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33608698 eV energy without entropy = -90.36086931 energy(sigma->0) = -90.34434775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.4728964E-03 (-0.8376858E-05) number of electron 49.9999977 magnetization augmentation part 2.0539454 magnetization Broyden mixing: rms(total) = 0.15872E-02 rms(broyden)= 0.15867E-02 rms(prec ) = 0.22279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7662 6.4024 3.2082 2.3691 1.9036 1.5274 1.0701 1.0701 1.1230 1.1230 0.7181 0.7181 0.8640 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.77336648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44541285 PAW double counting = 5762.87505723 -5701.45863652 entropy T*S EENTRO = 0.02478207 eigenvalues EBANDS = -559.89389981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33655987 eV energy without entropy = -90.36134195 energy(sigma->0) = -90.34482057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.3012348E-03 (-0.1406521E-04) number of electron 49.9999977 magnetization augmentation part 2.0533966 magnetization Broyden mixing: rms(total) = 0.15634E-02 rms(broyden)= 0.15613E-02 rms(prec ) = 0.20125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7836 6.8233 3.5575 2.5565 2.2260 1.4667 0.9668 0.9668 1.0742 1.0742 0.7180 0.7180 0.9724 0.9724 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.81297546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44821709 PAW double counting = 5764.81852740 -5703.40259233 entropy T*S EENTRO = 0.02476615 eigenvalues EBANDS = -559.85689474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33686111 eV energy without entropy = -90.36162726 energy(sigma->0) = -90.34511649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.9958217E-04 (-0.1056979E-05) number of electron 49.9999977 magnetization augmentation part 2.0534240 magnetization Broyden mixing: rms(total) = 0.11814E-02 rms(broyden)= 0.11814E-02 rms(prec ) = 0.14929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8236 7.2700 3.9604 2.4760 2.4191 1.5142 1.1256 1.1256 1.1566 1.1566 1.0179 1.0179 0.7184 0.7184 0.8387 0.8387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.80483884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44778399 PAW double counting = 5764.57299845 -5703.15692355 entropy T*S EENTRO = 0.02476652 eigenvalues EBANDS = -559.86483804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33696069 eV energy without entropy = -90.36172721 energy(sigma->0) = -90.34521620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.6909625E-04 (-0.3151212E-05) number of electron 49.9999977 magnetization augmentation part 2.0535052 magnetization Broyden mixing: rms(total) = 0.35303E-03 rms(broyden)= 0.35089E-03 rms(prec ) = 0.50158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8722 7.5318 4.4186 2.5971 2.5971 2.0108 1.1221 1.1221 1.2310 1.1126 1.1126 0.9945 0.9945 0.7175 0.7175 0.8379 0.8379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.79326470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44715537 PAW double counting = 5763.66619957 -5702.25005406 entropy T*S EENTRO = 0.02476272 eigenvalues EBANDS = -559.87591946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33702979 eV energy without entropy = -90.36179251 energy(sigma->0) = -90.34528403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3729695E-04 (-0.4475281E-06) number of electron 49.9999977 magnetization augmentation part 2.0534952 magnetization Broyden mixing: rms(total) = 0.16750E-03 rms(broyden)= 0.16732E-03 rms(prec ) = 0.22605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8706 7.7477 4.6495 2.7940 2.5017 2.0741 1.5108 1.1150 1.1150 1.1112 1.1112 1.0151 1.0151 0.7178 0.7178 0.8966 0.8966 0.8107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.79454864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44745364 PAW double counting = 5763.46625086 -5702.05024502 entropy T*S EENTRO = 0.02476849 eigenvalues EBANDS = -559.87483719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33706708 eV energy without entropy = -90.36183558 energy(sigma->0) = -90.34532325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6439052E-05 (-0.1701085E-06) number of electron 49.9999977 magnetization augmentation part 2.0534952 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.80893958 -Hartree energ DENC = -2851.78987060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44720367 PAW double counting = 5763.24877854 -5701.83271887 entropy T*S EENTRO = 0.02477122 eigenvalues EBANDS = -559.87932824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33707352 eV energy without entropy = -90.36184474 energy(sigma->0) = -90.34533060 -------------------------------------------------------------------------------------------------------- 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 -79.6342 2 -79.5992 3 -79.6113 4 -79.5973 5 -93.0695 6 -93.0584 7 -92.9438 8 -92.6469 9 -39.5598 10 -39.5836 11 -39.5974 12 -39.5982 13 -39.5094 14 -39.4446 15 -39.5938 16 -39.5747 17 -39.6126 18 -43.9992 E-fermi : -5.6887 XC(G=0): -2.6728 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2009 2.00000 2 -23.9484 2.00000 3 -23.5995 2.00000 4 -23.2848 2.00000 5 -14.1212 2.00000 6 -13.4073 2.00000 7 -12.4821 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-.495E+01 0.311E+02 0.138E+02 0.962E-03 -.267E-02 0.388E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66951 2.61629 4.91071 -0.059510 -0.052052 0.020826 5.57049 5.04797 4.27203 0.056049 -0.034118 -0.012327 2.84091 3.48474 6.73305 -0.002098 0.012580 -0.037215 2.37897 5.79731 5.52860 -0.028303 0.024080 0.044036 3.25663 2.30213 5.67848 0.042405 -0.066746 0.027267 5.98725 3.48155 4.47389 -0.124810 0.032713 -0.001782 2.40923 5.04167 7.00103 0.032405 -0.070400 0.125260 5.81178 6.65116 4.01126 -0.003144 0.043303 -0.073796 3.43783 1.05805 6.48130 -0.014567 0.043987 -0.060966 2.18101 2.14550 4.65694 0.053365 0.003557 0.003898 6.48129 2.91625 3.18979 0.024125 0.012229 -0.000248 7.00476 3.39234 5.55464 0.060577 -0.027695 0.026333 1.06498 5.07952 7.64491 -0.026702 -0.002944 -0.012008 3.43040 5.62966 7.91477 0.000798 0.042465 -0.042993 4.57038 7.38321 4.37464 -0.020717 0.041143 0.006051 6.13184 6.88983 2.57217 -0.009270 -0.013865 -0.005644 6.94773 7.15519 4.83641 0.033674 -0.016634 0.050993 1.92588 6.65282 5.47596 -0.014280 0.028397 -0.057684 ----------------------------------------------------------------------------------- total drift: 0.027673 -0.006425 -0.011083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3370735233 eV energy without entropy= -90.3618447388 energy(sigma->0) = -90.34533060 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.221 2 1.231 2.984 0.004 4.219 3 1.234 2.981 0.005 4.220 4 1.245 2.947 0.011 4.202 5 0.669 0.954 0.311 1.933 6 0.668 0.959 0.315 1.942 7 0.674 0.962 0.302 1.938 8 0.686 0.980 0.207 1.873 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.76 1.16 26.08 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.173 User time (sec): 160.310 System time (sec): 0.864 Elapsed time (sec): 161.295 Maximum memory used (kb): 886156. Average memory used (kb): N/A Minor page faults: 169394 Major page faults: 0 Voluntary context switches: 3434