vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:30:41 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.464 0.253 0.490- 6 1.64 5 1.64 2 0.529 0.485 0.370- 6 1.64 8 1.65 3 0.319 0.362 0.691- 5 1.64 7 1.65 4 0.268 0.616 0.602- 18 0.97 7 1.65 5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.586 0.343 0.430- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.252 0.508 0.726- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.550 0.649 0.363- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.337 0.111 0.656- 5 1.49 10 0.210 0.242 0.491- 5 1.49 11 0.648 0.266 0.319- 6 1.49 12 0.685 0.372 0.539- 6 1.49 13 0.105 0.491 0.741- 7 1.48 14 0.319 0.557 0.849- 7 1.49 15 0.422 0.713 0.321- 8 1.49 16 0.658 0.682 0.265- 8 1.49 17 0.590 0.701 0.497- 8 1.50 18 0.340 0.680 0.600- 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) 0.464053730 0.252649760 0.490093600 0.529109190 0.485369550 0.370167070 0.319059740 0.362038290 0.690625530 0.267536390 0.616197330 0.601581090 0.328473730 0.239571280 0.581629020 0.586477830 0.343472480 0.430104670 0.251711120 0.508187260 0.725665040 0.549767500 0.648603970 0.362569990 0.337110510 0.111088910 0.656394830 0.209960800 0.241893280 0.491036420 0.647744450 0.266328090 0.318882960 0.684591540 0.372338470 0.538895300 0.105421480 0.491452010 0.741358350 0.318653950 0.557498450 0.849088910 0.422430690 0.713196430 0.320675210 0.657882290 0.681647750 0.265178090 0.589646970 0.701427060 0.497041420 0.340454180 0.679557560 0.600070660 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) 0.46405373 0.25264976 0.49009360 0.52910919 0.48536955 0.37016707 0.31905974 0.36203829 0.69062553 0.26753639 0.61619733 0.60158109 0.32847373 0.23957128 0.58162902 0.58647783 0.34347248 0.43010467 0.25171112 0.50818726 0.72566504 0.54976750 0.64860397 0.36256999 0.33711051 0.11108891 0.65639483 0.20996080 0.24189328 0.49103642 0.64774445 0.26632809 0.31888296 0.68459154 0.37233847 0.53889530 0.10542148 0.49145201 0.74135835 0.31865395 0.55749845 0.84908891 0.42243069 0.71319643 0.32067521 0.65788229 0.68164775 0.26517809 0.58964697 0.70142706 0.49704142 0.34045418 0.67955756 0.60007066 position of ions in cartesian coordinates (Angst): 4.64053730 2.52649760 4.90093600 5.29109190 4.85369550 3.70167070 3.19059740 3.62038290 6.90625530 2.67536390 6.16197330 6.01581090 3.28473730 2.39571280 5.81629020 5.86477830 3.43472480 4.30104670 2.51711120 5.08187260 7.25665040 5.49767500 6.48603970 3.62569990 3.37110510 1.11088910 6.56394830 2.09960800 2.41893280 4.91036420 6.47744450 2.66328090 3.18882960 6.84591540 3.72338470 5.38895300 1.05421480 4.91452010 7.41358350 3.18653950 5.57498450 8.49088910 4.22430690 7.13196430 3.20675210 6.57882290 6.81647750 2.65178090 5.89646970 7.01427060 4.97041420 3.40454180 6.79557560 6.00070660 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4069 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3637473E+03 (-0.1432933E+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 = 860.72883633 -Hartree energ DENC = -2655.25796179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83247649 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01013860 eigenvalues EBANDS = -274.29097977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.74732784 eV energy without entropy = 363.73718924 energy(sigma->0) = 363.74394830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3618565E+03 (-0.3499280E+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 = 860.72883633 -Hartree energ DENC = -2655.25796179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83247649 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00612652 eigenvalues EBANDS = -636.14342400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.89087154 eV energy without entropy = 1.88474502 energy(sigma->0) = 1.88882937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9756950E+02 (-0.9724087E+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 = 860.72883633 -Hartree energ DENC = -2655.25796179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83247649 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02043014 eigenvalues EBANDS = -733.72722986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67863070 eV energy without entropy = -95.69906084 energy(sigma->0) = -95.68544075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4551359E+01 (-0.4540639E+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 = 860.72883633 -Hartree energ DENC = -2655.25796179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83247649 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02572597 eigenvalues EBANDS = -738.28388432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22998933 eV energy without entropy = -100.25571531 energy(sigma->0) = -100.23856466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8972583E-01 (-0.8969362E-01) number of electron 50.0000148 magnetization augmentation part 2.6732818 magnetization Broyden mixing: rms(total) = 0.22213E+01 rms(broyden)= 0.22203E+01 rms(prec ) = 0.27330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2655.25796179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83247649 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02531681 eigenvalues EBANDS = -738.37320099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31971516 eV energy without entropy = -100.34503198 energy(sigma->0) = -100.32815410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8644722E+01 (-0.3105550E+01) number of electron 50.0000132 magnetization augmentation part 2.1101961 magnetization Broyden mixing: rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 1.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2758.43226545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60623096 PAW double counting = 3102.73210065 -3041.14910903 entropy T*S EENTRO = 0.02260080 eigenvalues EBANDS = -631.81853843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67499298 eV energy without entropy = -91.69759377 energy(sigma->0) = -91.68252658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8136290E+00 (-0.1843772E+00) number of electron 50.0000130 magnetization augmentation part 2.0218294 magnetization Broyden mixing: rms(total) = 0.48462E+00 rms(broyden)= 0.48456E+00 rms(prec ) = 0.59111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 1.1467 1.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2784.62520732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69603637 PAW double counting = 4728.43099632 -4666.95751006 entropy T*S EENTRO = 0.02136705 eigenvalues EBANDS = -606.79103389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86136400 eV energy without entropy = -90.88273105 energy(sigma->0) = -90.86848635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3808488E+00 (-0.5566924E-01) number of electron 50.0000130 magnetization augmentation part 2.0458797 magnetization Broyden mixing: rms(total) = 0.16959E+00 rms(broyden)= 0.16958E+00 rms(prec ) = 0.23075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.2013 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2799.36385502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91951016 PAW double counting = 5431.93140771 -5370.45722308 entropy T*S EENTRO = 0.02065412 eigenvalues EBANDS = -592.89499661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48051519 eV energy without entropy = -90.50116931 energy(sigma->0) = -90.48739990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8704224E-01 (-0.1368910E-01) number of electron 50.0000129 magnetization augmentation part 2.0490104 magnetization Broyden mixing: rms(total) = 0.43011E-01 rms(broyden)= 0.42987E-01 rms(prec ) = 0.85444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 2.3986 1.1045 1.1045 1.5345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2815.49131223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96271707 PAW double counting = 5744.13561443 -5682.71851126 entropy T*S EENTRO = 0.02034857 eigenvalues EBANDS = -577.66631705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39347295 eV energy without entropy = -90.41382152 energy(sigma->0) = -90.40025580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5544495E-02 (-0.5015564E-02) number of electron 50.0000129 magnetization augmentation part 2.0380159 magnetization Broyden mixing: rms(total) = 0.33106E-01 rms(broyden)= 0.33092E-01 rms(prec ) = 0.54909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 2.2588 2.2588 0.9187 1.1205 1.1205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2824.46811683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34355192 PAW double counting = 5782.59903822 -5721.19692325 entropy T*S EENTRO = 0.02001533 eigenvalues EBANDS = -569.04948135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38792845 eV energy without entropy = -90.40794378 energy(sigma->0) = -90.39460023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3539078E-02 (-0.7693362E-03) number of electron 50.0000129 magnetization augmentation part 2.0408358 magnetization Broyden mixing: rms(total) = 0.12908E-01 rms(broyden)= 0.12906E-01 rms(prec ) = 0.31981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 2.6659 1.9684 1.0494 1.1417 1.2247 1.2247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2824.98763984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26966554 PAW double counting = 5726.56296201 -5665.12649022 entropy T*S EENTRO = 0.02002298 eigenvalues EBANDS = -568.49397553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39146753 eV energy without entropy = -90.41149052 energy(sigma->0) = -90.39814186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3212099E-02 (-0.7560723E-03) number of electron 50.0000129 magnetization augmentation part 2.0451376 magnetization Broyden mixing: rms(total) = 0.14001E-01 rms(broyden)= 0.13990E-01 rms(prec ) = 0.24329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 2.6284 2.6284 0.9679 1.1372 1.1372 1.0457 1.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2827.46654788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34374792 PAW double counting = 5726.59237019 -5665.14296868 entropy T*S EENTRO = 0.01982382 eigenvalues EBANDS = -566.10509253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39467963 eV energy without entropy = -90.41450345 energy(sigma->0) = -90.40128757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.2430950E-02 (-0.2039074E-03) number of electron 50.0000129 magnetization augmentation part 2.0432108 magnetization Broyden mixing: rms(total) = 0.82664E-02 rms(broyden)= 0.82642E-02 rms(prec ) = 0.15463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6379 3.3107 2.5200 2.0490 0.9318 1.0865 1.0865 1.0595 1.0595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2828.40351233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33595812 PAW double counting = 5709.23230071 -5647.78115491 entropy T*S EENTRO = 0.01979551 eigenvalues EBANDS = -565.16448521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39711058 eV energy without entropy = -90.41690609 energy(sigma->0) = -90.40370908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3171165E-02 (-0.1460905E-03) number of electron 50.0000129 magnetization augmentation part 2.0417507 magnetization Broyden mixing: rms(total) = 0.70469E-02 rms(broyden)= 0.70441E-02 rms(prec ) = 0.10440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 4.2577 2.4261 2.4261 1.1466 1.1466 1.0625 0.8865 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2829.95418653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37823952 PAW double counting = 5720.57931598 -5659.12872130 entropy T*S EENTRO = 0.01968435 eigenvalues EBANDS = -563.65860128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40028175 eV energy without entropy = -90.41996609 energy(sigma->0) = -90.40684319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1924619E-02 (-0.3384386E-04) number of electron 50.0000129 magnetization augmentation part 2.0408425 magnetization Broyden mixing: rms(total) = 0.54875E-02 rms(broyden)= 0.54866E-02 rms(prec ) = 0.78216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7777 5.1293 2.6824 2.3686 1.4547 1.0523 1.0523 1.0749 1.0749 0.9436 0.9436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.46759900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39138871 PAW double counting = 5723.88949055 -5662.44112205 entropy T*S EENTRO = 0.01964148 eigenvalues EBANDS = -563.15799358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40220636 eV energy without entropy = -90.42184784 energy(sigma->0) = -90.40875352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1500528E-02 (-0.1082255E-03) number of electron 50.0000129 magnetization augmentation part 2.0432398 magnetization Broyden mixing: rms(total) = 0.39904E-02 rms(broyden)= 0.39846E-02 rms(prec ) = 0.54781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8319 5.8483 2.7982 2.5859 1.7600 1.0135 1.0135 1.1328 1.1328 1.0488 0.9509 0.8662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.33529207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37175926 PAW double counting = 5716.37002585 -5654.91638418 entropy T*S EENTRO = 0.01965452 eigenvalues EBANDS = -563.27745779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40370689 eV energy without entropy = -90.42336141 energy(sigma->0) = -90.41025840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7261311E-03 (-0.1563908E-04) number of electron 50.0000129 magnetization augmentation part 2.0429907 magnetization Broyden mixing: rms(total) = 0.27122E-02 rms(broyden)= 0.27120E-02 rms(prec ) = 0.34054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8380 6.2370 2.9497 2.3148 2.2249 1.0348 1.0348 1.1652 1.1652 1.0110 1.0110 0.9881 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.42490001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37335905 PAW double counting = 5719.05204537 -5657.59976472 entropy T*S EENTRO = 0.01966185 eigenvalues EBANDS = -563.18882208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40443302 eV energy without entropy = -90.42409487 energy(sigma->0) = -90.41098697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3274204E-03 (-0.9225671E-05) number of electron 50.0000129 magnetization augmentation part 2.0427868 magnetization Broyden mixing: rms(total) = 0.99731E-03 rms(broyden)= 0.99610E-03 rms(prec ) = 0.13706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9370 6.9942 3.4917 2.4173 2.4173 1.5574 1.0486 1.0486 1.1771 1.1771 1.0341 1.0341 0.8920 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.37123897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36956919 PAW double counting = 5719.84526432 -5658.39257358 entropy T*S EENTRO = 0.01963897 eigenvalues EBANDS = -563.23940791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40476044 eV energy without entropy = -90.42439942 energy(sigma->0) = -90.41130677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1614288E-03 (-0.3982339E-05) number of electron 50.0000129 magnetization augmentation part 2.0423174 magnetization Broyden mixing: rms(total) = 0.69519E-03 rms(broyden)= 0.69418E-03 rms(prec ) = 0.90393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9295 7.3017 3.9800 2.6275 2.1937 1.5855 1.0561 1.0561 1.1626 1.1626 1.1161 1.1161 0.9705 0.8677 0.8165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.41877907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37261156 PAW double counting = 5722.16731900 -5660.71543461 entropy T*S EENTRO = 0.01962625 eigenvalues EBANDS = -563.19425252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40492187 eV energy without entropy = -90.42454812 energy(sigma->0) = -90.41146396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3101579E-04 (-0.3670661E-06) number of electron 50.0000129 magnetization augmentation part 2.0423528 magnetization Broyden mixing: rms(total) = 0.53890E-03 rms(broyden)= 0.53884E-03 rms(prec ) = 0.68898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9612 7.5495 4.0763 2.3910 2.2986 2.2986 1.0602 1.0602 1.4087 1.1977 1.1977 1.1333 1.1333 0.9159 0.8484 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.40771094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37200111 PAW double counting = 5721.61511117 -5660.16312219 entropy T*S EENTRO = 0.01963983 eigenvalues EBANDS = -563.20485939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40495289 eV energy without entropy = -90.42459272 energy(sigma->0) = -90.41149950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.5377541E-04 (-0.1033630E-05) number of electron 50.0000129 magnetization augmentation part 2.0424092 magnetization Broyden mixing: rms(total) = 0.30485E-03 rms(broyden)= 0.30467E-03 rms(prec ) = 0.38996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9669 7.7038 4.5030 2.7880 2.7880 2.1499 1.5691 1.0565 1.0565 1.0433 1.0433 1.0949 1.0949 0.9154 0.9154 0.8744 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.39133326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37154628 PAW double counting = 5720.39864089 -5658.94656315 entropy T*S EENTRO = 0.01964976 eigenvalues EBANDS = -563.22093471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40500666 eV energy without entropy = -90.42465642 energy(sigma->0) = -90.41155658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5688309E-05 (-0.3633354E-06) number of electron 50.0000129 magnetization augmentation part 2.0424092 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 860.72883633 -Hartree energ DENC = -2830.38673335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37130060 PAW double counting = 5720.37556881 -5658.92337703 entropy T*S EENTRO = 0.01964041 eigenvalues EBANDS = -563.22539933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40501235 eV energy without entropy = -90.42465276 energy(sigma->0) = -90.41155916 -------------------------------------------------------------------------------------------------------- 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 -79.6909 2 -79.6868 3 -79.6376 4 -79.6439 5 -93.1118 6 -93.1184 7 -92.9659 8 -92.8269 9 -39.6599 10 -39.6220 11 -39.6351 12 -39.6433 13 -39.5588 14 -39.6531 15 -39.8131 16 -39.7442 17 -39.8141 18 -44.0370 E-fermi : -5.7930 XC(G=0): -2.6660 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2124 2.00000 2 -24.0103 2.00000 3 -23.6680 2.00000 4 -23.3421 2.00000 5 -14.0851 2.00000 6 -13.3767 2.00000 7 -12.6477 2.00000 8 -11.6150 2.00000 9 -10.5574 2.00000 10 -9.7549 2.00000 11 -9.4489 2.00000 12 -9.3002 2.00000 13 -8.9970 2.00000 14 -8.6088 2.00000 15 -8.4656 2.00000 16 -8.1902 2.00000 17 -7.9110 2.00000 18 -7.6439 2.00000 19 -7.1342 2.00000 20 -6.8400 2.00000 21 -6.7046 2.00000 22 -6.5229 2.00000 23 -6.4665 2.00002 24 -6.1484 2.03065 25 -5.9478 1.96643 26 -0.0537 0.00000 27 0.0829 0.00000 28 0.5341 0.00000 29 0.6034 0.00000 30 0.7084 0.00000 31 1.1346 0.00000 32 1.3941 0.00000 33 1.5089 0.00000 34 1.5523 0.00000 35 1.7134 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2130 2.00000 2 -24.0108 2.00000 3 -23.6685 2.00000 4 -23.3426 2.00000 5 -14.0853 2.00000 6 -13.3770 2.00000 7 -12.6482 2.00000 8 -11.6153 2.00000 9 -10.5570 2.00000 10 -9.7548 2.00000 11 -9.4515 2.00000 12 -9.3006 2.00000 13 -8.9967 2.00000 14 -8.6093 2.00000 15 -8.4655 2.00000 16 -8.1897 2.00000 17 -7.9119 2.00000 18 -7.6445 2.00000 19 -7.1369 2.00000 20 -6.8414 2.00000 21 -6.7056 2.00000 22 -6.5228 2.00000 23 -6.4697 2.00002 24 -6.1422 2.03317 25 -5.9540 1.98273 26 0.0073 0.00000 27 0.1364 0.00000 28 0.5394 0.00000 29 0.6477 0.00000 30 0.7589 0.00000 31 0.8808 0.00000 32 1.2739 0.00000 33 1.4270 0.00000 34 1.6531 0.00000 35 1.7147 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.428E+02 0.169E+03 0.507E+02 0.452E+02 -.185E+03 -.569E+02 -.239E+01 0.155E+02 0.620E+01 0.415E-04 -.107E-03 0.493E-03 -.167E+02 -.400E+02 0.128E+03 0.140E+01 0.352E+02 -.138E+03 0.153E+02 0.473E+01 0.104E+02 0.937E-03 0.410E-03 0.260E-03 0.170E+02 0.645E+02 -.158E+03 -.580E+01 -.687E+02 0.173E+03 -.111E+02 0.416E+01 -.148E+02 0.135E-03 -.625E-03 0.346E-03 0.105E+03 -.142E+03 0.515E+02 -.134E+03 0.137E+03 -.751E+02 0.285E+02 0.510E+01 0.236E+02 -.761E-03 0.612E-03 -.166E-03 0.100E+03 0.142E+03 -.325E+01 -.103E+03 -.145E+03 0.291E+01 0.272E+01 0.233E+01 0.322E+00 -.907E-03 -.111E-03 0.106E-02 -.159E+03 0.598E+02 0.314E+02 0.163E+03 -.606E+02 -.314E+02 -.384E+01 0.833E+00 -.837E-02 0.120E-02 -.223E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4050123525 eV energy without entropy= -90.4246527647 energy(sigma->0) = -90.41155916 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.218 2 1.234 2.973 0.005 4.212 3 1.236 2.973 0.005 4.214 4 1.244 2.951 0.010 4.205 5 0.670 0.956 0.307 1.933 6 0.670 0.957 0.308 1.935 7 0.675 0.963 0.300 1.937 8 0.686 0.979 0.204 1.870 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 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.14 26.06 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.422 User time (sec): 156.578 System time (sec): 0.844 Elapsed time (sec): 157.552 Maximum memory used (kb): 885836. Average memory used (kb): N/A Minor page faults: 169044 Major page faults: 0 Voluntary context switches: 4388