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 2024.09.29 23:13:42 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 0.468 0.227 0.482- 5 1.65 6 1.66 2 0.521 0.478 0.400- 6 1.65 8 1.65 3 0.330 0.368 0.668- 7 1.64 5 1.64 4 0.337 0.610 0.578- 18 0.97 7 1.63 5 0.331 0.234 0.573- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.587 0.333 0.438- 11 1.50 12 1.51 2 1.65 1 1.66 7 0.278 0.520 0.701- 14 1.48 13 1.49 4 1.63 3 1.64 8 0.522 0.644 0.405- 16 1.48 17 1.50 15 1.50 2 1.65 9 0.331 0.118 0.665- 5 1.48 10 0.213 0.233 0.481- 5 1.49 11 0.654 0.271 0.319- 6 1.50 12 0.686 0.347 0.551- 6 1.51 13 0.129 0.527 0.703- 7 1.49 14 0.339 0.564 0.829- 7 1.48 15 0.396 0.725 0.397- 8 1.50 16 0.579 0.685 0.275- 8 1.48 17 0.600 0.692 0.523- 8 1.50 18 0.309 0.697 0.544- 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) 0.467807940 0.226627530 0.482171130 0.521325820 0.478466090 0.400427720 0.330228610 0.368116190 0.667770170 0.336984180 0.609929860 0.577998970 0.330636880 0.234087050 0.572682830 0.587276760 0.332504250 0.438323130 0.277761900 0.519917000 0.700609340 0.522071100 0.643527970 0.404756090 0.331268060 0.118252780 0.665055140 0.212779910 0.233389020 0.480785770 0.653946430 0.270846630 0.319389010 0.686466740 0.347401500 0.550930120 0.128997740 0.527261570 0.702805070 0.338747440 0.563604400 0.828647010 0.395685720 0.724757680 0.396525080 0.579053080 0.684837970 0.274980780 0.600213820 0.692262410 0.522760850 0.308834010 0.696728070 0.544439800 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) 0.46780794 0.22662753 0.48217113 0.52132582 0.47846609 0.40042772 0.33022861 0.36811619 0.66777017 0.33698418 0.60992986 0.57799897 0.33063688 0.23408705 0.57268283 0.58727676 0.33250425 0.43832313 0.27776190 0.51991700 0.70060934 0.52207110 0.64352797 0.40475609 0.33126806 0.11825278 0.66505514 0.21277991 0.23338902 0.48078577 0.65394643 0.27084663 0.31938901 0.68646674 0.34740150 0.55093012 0.12899774 0.52726157 0.70280507 0.33874744 0.56360440 0.82864701 0.39568572 0.72475768 0.39652508 0.57905308 0.68483797 0.27498078 0.60021382 0.69226241 0.52276085 0.30883401 0.69672807 0.54443980 position of ions in cartesian coordinates (Angst): 4.67807940 2.26627530 4.82171130 5.21325820 4.78466090 4.00427720 3.30228610 3.68116190 6.67770170 3.36984180 6.09929860 5.77998970 3.30636880 2.34087050 5.72682830 5.87276760 3.32504250 4.38323130 2.77761900 5.19917000 7.00609340 5.22071100 6.43527970 4.04756090 3.31268060 1.18252780 6.65055140 2.12779910 2.33389020 4.80785770 6.53946430 2.70846630 3.19389010 6.86466740 3.47401500 5.50930120 1.28997740 5.27261570 7.02805070 3.38747440 5.63604400 8.28647010 3.95685720 7.24757680 3.96525080 5.79053080 6.84837970 2.74980780 6.00213820 6.92262410 5.22760850 3.08834010 6.96728070 5.44439800 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1352 Maximum index for augmentation-charges 4061 (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) : 0.3709570E+03 (-0.1431441E+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 = 1056.28954670 -Hartree energ DENC = -2848.97490274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27469548 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00871557 eigenvalues EBANDS = -269.34843175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.95701011 eV energy without entropy = 370.96572568 energy(sigma->0) = 370.95991530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3663902E+03 (-0.3538274E+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 = 1056.28954670 -Hartree energ DENC = -2848.97490274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27469548 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00338013 eigenvalues EBANDS = -635.75074382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.56679374 eV energy without entropy = 4.56341361 energy(sigma->0) = 4.56566703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9970504E+02 (-0.9937283E+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 = 1056.28954670 -Hartree energ DENC = -2848.97490274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27469548 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02721535 eigenvalues EBANDS = -735.47962379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.13825101 eV energy without entropy = -95.16546636 energy(sigma->0) = -95.14732280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4516186E+01 (-0.4505895E+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 = 1056.28954670 -Hartree energ DENC = -2848.97490274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27469548 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03592315 eigenvalues EBANDS = -740.00451744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.65443685 eV energy without entropy = -99.69036001 energy(sigma->0) = -99.66641124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8864909E-01 (-0.8859911E-01) number of electron 50.0000166 magnetization augmentation part 2.6746026 magnetization Broyden mixing: rms(total) = 0.22177E+01 rms(broyden)= 0.22167E+01 rms(prec ) = 0.27247E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -2848.97490274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27469548 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03561984 eigenvalues EBANDS = -740.09286322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.74308595 eV energy without entropy = -99.77870579 energy(sigma->0) = -99.75495923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8488300E+01 (-0.3004907E+01) number of electron 50.0000139 magnetization augmentation part 2.1210190 magnetization Broyden mixing: rms(total) = 0.11600E+01 rms(broyden)= 0.11597E+01 rms(prec ) = 0.12952E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 1.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -2951.15902684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90042804 PAW double counting = 3099.63914106 -3038.04390640 entropy T*S EENTRO = 0.02650882 eigenvalues EBANDS = -634.54262849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25478593 eV energy without entropy = -91.28129474 energy(sigma->0) = -91.26362220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8398248E+00 (-0.1768831E+00) number of electron 50.0000135 magnetization augmentation part 2.0312905 magnetization Broyden mixing: rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00 rms(prec ) = 0.58804E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 1.1310 1.4010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -2977.93713316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99312981 PAW double counting = 4723.62688946 -4662.15957629 entropy T*S EENTRO = 0.02735063 eigenvalues EBANDS = -608.89031947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41496112 eV energy without entropy = -90.44231175 energy(sigma->0) = -90.42407800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3943737E+00 (-0.5588473E-01) number of electron 50.0000137 magnetization augmentation part 2.0536650 magnetization Broyden mixing: rms(total) = 0.16697E+00 rms(broyden)= 0.16696E+00 rms(prec ) = 0.23162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1845 1.1063 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -2993.20643012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.21735651 PAW double counting = 5426.97840936 -5365.51394272 entropy T*S EENTRO = 0.02687006 eigenvalues EBANDS = -594.44754847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02058747 eV energy without entropy = -90.04745753 energy(sigma->0) = -90.02954415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9466517E-01 (-0.1373312E-01) number of electron 50.0000137 magnetization augmentation part 2.0568283 magnetization Broyden mixing: rms(total) = 0.44356E-01 rms(broyden)= 0.44333E-01 rms(prec ) = 0.91586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 2.3746 1.1065 1.1065 1.4663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3009.54866358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22911999 PAW double counting = 5714.48646529 -5653.07591310 entropy T*S EENTRO = 0.02275400 eigenvalues EBANDS = -578.96438279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92592230 eV energy without entropy = -89.94867630 energy(sigma->0) = -89.93350696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9738986E-02 (-0.5013128E-02) number of electron 50.0000136 magnetization augmentation part 2.0457883 magnetization Broyden mixing: rms(total) = 0.33350E-01 rms(broyden)= 0.33334E-01 rms(prec ) = 0.59045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5968 2.3647 2.3647 0.9455 1.1546 1.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3018.84182108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60604018 PAW double counting = 5746.55166579 -5685.15476056 entropy T*S EENTRO = 0.01891405 eigenvalues EBANDS = -570.02091959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91618331 eV energy without entropy = -89.93509736 energy(sigma->0) = -89.92248799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3728071E-02 (-0.1214044E-02) number of electron 50.0000136 magnetization augmentation part 2.0518775 magnetization Broyden mixing: rms(total) = 0.13657E-01 rms(broyden)= 0.13650E-01 rms(prec ) = 0.32797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5686 2.6256 2.1926 0.9511 1.3109 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3020.30200546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53617628 PAW double counting = 5677.34140643 -5615.89817720 entropy T*S EENTRO = 0.01844552 eigenvalues EBANDS = -568.54045486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91991138 eV energy without entropy = -89.93835691 energy(sigma->0) = -89.92605989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1896222E-02 (-0.3444964E-03) number of electron 50.0000137 magnetization augmentation part 2.0520517 magnetization Broyden mixing: rms(total) = 0.11819E-01 rms(broyden)= 0.11817E-01 rms(prec ) = 0.23105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6133 2.8429 2.6461 0.9336 1.2530 1.2530 1.1822 1.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3023.13750770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63509339 PAW double counting = 5689.41921246 -5627.97264952 entropy T*S EENTRO = 0.01789299 eigenvalues EBANDS = -565.80854711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92180760 eV energy without entropy = -89.93970060 energy(sigma->0) = -89.92777194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.4240394E-02 (-0.2484134E-03) number of electron 50.0000136 magnetization augmentation part 2.0493985 magnetization Broyden mixing: rms(total) = 0.66558E-02 rms(broyden)= 0.66524E-02 rms(prec ) = 0.13056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7734 4.1142 2.4899 2.2852 0.9431 1.0992 1.0992 1.0783 1.0783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3024.77942787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64873816 PAW double counting = 5681.63378137 -5620.18403133 entropy T*S EENTRO = 0.01695504 eigenvalues EBANDS = -564.18676127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92604800 eV energy without entropy = -89.94300304 energy(sigma->0) = -89.93169968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3040072E-02 (-0.1010749E-03) number of electron 50.0000136 magnetization augmentation part 2.0493841 magnetization Broyden mixing: rms(total) = 0.52655E-02 rms(broyden)= 0.52642E-02 rms(prec ) = 0.84343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 4.5108 2.5365 2.2980 1.1473 1.1473 1.0268 0.8968 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.82192004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67110595 PAW double counting = 5688.66034894 -5627.20798426 entropy T*S EENTRO = 0.01682894 eigenvalues EBANDS = -563.17216548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92908807 eV energy without entropy = -89.94591701 energy(sigma->0) = -89.93469772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2098148E-02 (-0.3926624E-04) number of electron 50.0000136 magnetization augmentation part 2.0497356 magnetization Broyden mixing: rms(total) = 0.23926E-02 rms(broyden)= 0.23913E-02 rms(prec ) = 0.47120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 5.5745 2.7213 2.1328 1.6555 1.0792 1.0792 1.1567 1.1567 0.9666 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.96660129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66735961 PAW double counting = 5685.35736950 -5623.90631717 entropy T*S EENTRO = 0.01697910 eigenvalues EBANDS = -563.02467387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93118622 eV energy without entropy = -89.94816532 energy(sigma->0) = -89.93684592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1702670E-02 (-0.2818827E-04) number of electron 50.0000136 magnetization augmentation part 2.0504838 magnetization Broyden mixing: rms(total) = 0.27355E-02 rms(broyden)= 0.27344E-02 rms(prec ) = 0.39153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8859 6.0935 2.9658 2.5149 1.8447 1.1372 1.1372 1.1140 0.9579 0.9320 1.0239 1.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.93181798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65578984 PAW double counting = 5683.88828558 -5622.43644984 entropy T*S EENTRO = 0.01703317 eigenvalues EBANDS = -563.05042754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93288889 eV energy without entropy = -89.94992205 energy(sigma->0) = -89.93856661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.6854494E-03 (-0.5516046E-05) number of electron 50.0000136 magnetization augmentation part 2.0503504 magnetization Broyden mixing: rms(total) = 0.17893E-02 rms(broyden)= 0.17892E-02 rms(prec ) = 0.24260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9425 6.6153 3.1070 2.3688 2.3688 1.4461 1.1060 1.1060 1.1502 1.1502 1.0869 0.9273 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3026.01343693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65796453 PAW double counting = 5686.01843509 -5624.56748982 entropy T*S EENTRO = 0.01697966 eigenvalues EBANDS = -562.97072476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93357434 eV energy without entropy = -89.95055400 energy(sigma->0) = -89.93923422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4972328E-03 (-0.1813036E-04) number of electron 50.0000136 magnetization augmentation part 2.0499583 magnetization Broyden mixing: rms(total) = 0.16854E-02 rms(broyden)= 0.16840E-02 rms(prec ) = 0.21482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 7.0178 3.6512 2.4992 2.2430 1.1209 1.1209 1.3117 0.9224 0.9224 1.0828 1.0828 1.0077 1.0077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.99042309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65614982 PAW double counting = 5687.35984618 -5625.90886470 entropy T*S EENTRO = 0.01689511 eigenvalues EBANDS = -562.99237278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93407157 eV energy without entropy = -89.95096668 energy(sigma->0) = -89.93970327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3058134E-04 (-0.1464302E-05) number of electron 50.0000136 magnetization augmentation part 2.0500323 magnetization Broyden mixing: rms(total) = 0.96592E-03 rms(broyden)= 0.96586E-03 rms(prec ) = 0.12437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9475 7.3242 3.7175 2.5612 2.3219 1.2565 1.2565 1.6228 1.0713 1.0713 1.1107 1.1107 1.0180 0.9113 0.9113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.97542088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65504360 PAW double counting = 5686.94654819 -5625.49547013 entropy T*S EENTRO = 0.01694302 eigenvalues EBANDS = -563.00644385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93410215 eV energy without entropy = -89.95104517 energy(sigma->0) = -89.93974982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.9094115E-04 (-0.4859164E-05) number of electron 50.0000136 magnetization augmentation part 2.0501791 magnetization Broyden mixing: rms(total) = 0.69578E-03 rms(broyden)= 0.69451E-03 rms(prec ) = 0.89898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9784 7.6673 4.4246 2.6038 2.6038 1.9725 1.0959 1.0959 1.2422 1.1330 1.1330 0.9727 0.9727 0.9193 0.9196 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.96701601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65498428 PAW double counting = 5687.00190607 -5625.55075167 entropy T*S EENTRO = 0.01698528 eigenvalues EBANDS = -563.01499894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93419309 eV energy without entropy = -89.95117838 energy(sigma->0) = -89.93985485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3963561E-04 (-0.5333398E-06) number of electron 50.0000136 magnetization augmentation part 2.0501148 magnetization Broyden mixing: rms(total) = 0.35381E-03 rms(broyden)= 0.35376E-03 rms(prec ) = 0.44916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9548 7.7234 4.6320 2.7845 2.5378 2.0116 1.0616 1.0616 1.4428 1.0462 1.0462 1.1284 1.1284 0.9517 0.9517 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.96883910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65532361 PAW double counting = 5687.19139105 -5625.74041059 entropy T*S EENTRO = 0.01696524 eigenvalues EBANDS = -563.01336083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93423273 eV energy without entropy = -89.95119797 energy(sigma->0) = -89.93988781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1511176E-04 (-0.6097999E-06) number of electron 50.0000136 magnetization augmentation part 2.0500948 magnetization Broyden mixing: rms(total) = 0.15638E-03 rms(broyden)= 0.15594E-03 rms(prec ) = 0.19966E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9387 7.8122 4.7185 2.8914 2.3989 2.0890 1.6907 1.0574 1.0574 1.0348 1.0348 1.1568 1.1568 1.1250 0.9804 0.9804 0.9168 0.8559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.97012584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65540301 PAW double counting = 5687.00393192 -5625.55294810 entropy T*S EENTRO = 0.01695600 eigenvalues EBANDS = -563.01216272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93424784 eV energy without entropy = -89.95120384 energy(sigma->0) = -89.93989984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.7511975E-05 (-0.1943181E-06) number of electron 50.0000136 magnetization augmentation part 2.0500948 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.28954670 -Hartree energ DENC = -3025.96985478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65540132 PAW double counting = 5686.88393827 -5625.43293289 entropy T*S EENTRO = 0.01694774 eigenvalues EBANDS = -563.01245291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.93425535 eV energy without entropy = -89.95120309 energy(sigma->0) = -89.93990460 -------------------------------------------------------------------------------------------------------- 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 -79.5767 2 -79.5377 3 -79.7219 4 -79.9735 5 -93.1048 6 -93.0887 7 -93.1434 8 -92.5989 9 -39.6391 10 -39.6620 11 -39.5339 12 -39.5130 13 -39.7878 14 -39.6967 15 -39.5158 16 -39.1623 17 -39.4948 18 -44.2093 E-fermi : -5.6269 XC(G=0): -2.6167 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5131 2.00000 2 -23.9806 2.00000 3 -23.6304 2.00000 4 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-.255E+02 0.343E+02 0.189E+02 -.350E-02 -.333E-03 -.621E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67808 2.26628 4.82171 0.116485 0.286026 0.018325 5.21326 4.78466 4.00428 -0.041111 -0.214703 0.019060 3.30229 3.68116 6.67770 -0.160562 0.047774 0.146916 3.36984 6.09930 5.77999 0.064081 0.347872 -0.154228 3.30637 2.34087 5.72683 0.017140 -0.028136 0.034896 5.87277 3.32504 4.38323 -0.003636 -0.000125 0.000573 2.77762 5.19917 7.00609 -0.092865 -0.349924 0.270897 5.22071 6.43528 4.04756 0.117944 0.331868 -0.129437 3.31268 1.18253 6.65055 -0.050631 -0.140536 -0.017374 2.12780 2.33389 4.80786 0.039197 0.026143 0.082319 6.53946 2.70847 3.19389 -0.104859 0.163915 0.075391 6.86467 3.47401 5.50930 -0.232775 0.044888 -0.167931 1.28998 5.27262 7.02805 -0.042756 -0.039913 0.056794 3.38747 5.63604 8.28647 -0.050129 -0.075915 0.108981 3.95686 7.24758 3.96525 0.045534 -0.185639 -0.220389 5.79053 6.84838 2.74981 0.535693 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2.975 0.009 4.227 5 0.673 0.956 0.305 1.934 6 0.668 0.942 0.297 1.907 7 0.674 0.970 0.310 1.955 8 0.680 0.962 0.212 1.853 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.150 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.154 0.001 0.000 0.154 16 0.154 0.001 0.000 0.155 17 0.150 0.001 0.000 0.151 18 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 161.843 User time (sec): 161.015 System time (sec): 0.828 Elapsed time (sec): 162.049 Maximum memory used (kb): 889020. Average memory used (kb): N/A Minor page faults: 177760 Major page faults: 0 Voluntary context switches: 3446