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 21:29:23 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 0.469 0.238 0.474- 5 1.64 6 1.65 2 0.549 0.476 0.373- 6 1.65 8 1.65 3 0.333 0.378 0.661- 7 1.64 5 1.65 4 0.282 0.637 0.609- 18 1.02 7 1.62 5 0.329 0.246 0.561- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.599 0.331 0.432- 11 1.50 12 1.51 2 1.65 1 1.65 7 0.271 0.518 0.718- 13 1.49 14 1.51 4 1.62 3 1.64 8 0.527 0.640 0.378- 16 1.47 17 1.47 15 1.51 2 1.65 9 0.321 0.122 0.645- 5 1.49 10 0.214 0.255 0.467- 5 1.50 11 0.671 0.249 0.330- 6 1.50 12 0.687 0.345 0.553- 6 1.51 13 0.125 0.496 0.736- 7 1.49 14 0.342 0.540 0.849- 7 1.51 15 0.387 0.692 0.354- 8 1.51 16 0.605 0.702 0.271- 8 1.47 17 0.565 0.685 0.513- 8 1.47 18 0.335 0.723 0.606- 4 1.02 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) 0.468885260 0.238370450 0.474374830 0.548951690 0.476290150 0.372757880 0.332548520 0.377761200 0.660630680 0.282006310 0.636570660 0.608739970 0.329456520 0.245752760 0.561310530 0.598781040 0.330801250 0.431748670 0.270675580 0.518212840 0.718362070 0.527044240 0.639738980 0.378493900 0.320761940 0.122293020 0.645145810 0.213960130 0.254738390 0.466761920 0.671344150 0.248648990 0.329519890 0.686793110 0.344983970 0.553068910 0.124620390 0.496297060 0.736492610 0.342141980 0.540079190 0.849282930 0.386928150 0.691578540 0.353791760 0.605062090 0.701945570 0.270867790 0.564699130 0.685353700 0.513422180 0.335425920 0.723101240 0.606285650 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) 0.46888526 0.23837045 0.47437483 0.54895169 0.47629015 0.37275788 0.33254852 0.37776120 0.66063068 0.28200631 0.63657066 0.60873997 0.32945652 0.24575276 0.56131053 0.59878104 0.33080125 0.43174867 0.27067558 0.51821284 0.71836207 0.52704424 0.63973898 0.37849390 0.32076194 0.12229302 0.64514581 0.21396013 0.25473839 0.46676192 0.67134415 0.24864899 0.32951989 0.68679311 0.34498397 0.55306891 0.12462039 0.49629706 0.73649261 0.34214198 0.54007919 0.84928293 0.38692815 0.69157854 0.35379176 0.60506209 0.70194557 0.27086779 0.56469913 0.68535370 0.51342218 0.33542592 0.72310124 0.60628565 position of ions in cartesian coordinates (Angst): 4.68885260 2.38370450 4.74374830 5.48951690 4.76290150 3.72757880 3.32548520 3.77761200 6.60630680 2.82006310 6.36570660 6.08739970 3.29456520 2.45752760 5.61310530 5.98781040 3.30801250 4.31748670 2.70675580 5.18212840 7.18362070 5.27044240 6.39738980 3.78493900 3.20761940 1.22293020 6.45145810 2.13960130 2.54738390 4.66761920 6.71344150 2.48648990 3.29519890 6.86793110 3.44983970 5.53068910 1.24620390 4.96297060 7.36492610 3.42141980 5.40079190 8.49282930 3.86928150 6.91578540 3.53791760 6.05062090 7.01945570 2.70867790 5.64699130 6.85353700 5.13422180 3.35425920 7.23101240 6.06285650 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3662458E+03 (-0.1428242E+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 = 892.40094921 -Hartree energ DENC = -2689.21811184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77368554 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00076744 eigenvalues EBANDS = -269.43631968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.24578867 eV energy without entropy = 366.24502122 energy(sigma->0) = 366.24553285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3621020E+03 (-0.3476889E+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 = 892.40094921 -Hartree energ DENC = -2689.21811184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77368554 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00341477 eigenvalues EBANDS = -631.54096491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.14379077 eV energy without entropy = 4.14037599 energy(sigma->0) = 4.14265251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9952561E+02 (-0.9918114E+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 = 892.40094921 -Hartree energ DENC = -2689.21811184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77368554 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02311995 eigenvalues EBANDS = -731.08627869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.38181784 eV energy without entropy = -95.40493779 energy(sigma->0) = -95.38952449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4513101E+01 (-0.4502153E+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 = 892.40094921 -Hartree energ DENC = -2689.21811184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77368554 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03389317 eigenvalues EBANDS = -735.61015328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.89491921 eV energy without entropy = -99.92881238 energy(sigma->0) = -99.90621693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8804906E-01 (-0.8800302E-01) number of electron 50.0000033 magnetization augmentation part 2.6722631 magnetization Broyden mixing: rms(total) = 0.22162E+01 rms(broyden)= 0.22152E+01 rms(prec ) = 0.27267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2689.21811184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77368554 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03341909 eigenvalues EBANDS = -735.69772827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98296827 eV energy without entropy = -100.01638736 energy(sigma->0) = -99.99410797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8581902E+01 (-0.3074958E+01) number of electron 50.0000025 magnetization augmentation part 2.1111063 magnetization Broyden mixing: rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01 rms(prec ) = 0.12962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 1.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2791.70320937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47833172 PAW double counting = 3099.64381201 -3038.05653668 entropy T*S EENTRO = 0.02002490 eigenvalues EBANDS = -629.81958940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40106641 eV energy without entropy = -91.42109131 energy(sigma->0) = -91.40774138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8194910E+00 (-0.1804323E+00) number of electron 50.0000025 magnetization augmentation part 2.0242886 magnetization Broyden mixing: rms(total) = 0.48237E+00 rms(broyden)= 0.48231E+00 rms(prec ) = 0.59022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 1.1379 1.3827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2817.23801043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.51769670 PAW double counting = 4706.83839113 -4645.36875859 entropy T*S EENTRO = 0.02148653 eigenvalues EBANDS = -605.38848112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58157538 eV energy without entropy = -90.60306190 energy(sigma->0) = -90.58873755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3858062E+00 (-0.5831574E-01) number of electron 50.0000025 magnetization augmentation part 2.0474826 magnetization Broyden mixing: rms(total) = 0.16785E+00 rms(broyden)= 0.16783E+00 rms(prec ) = 0.22997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.1949 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2832.10827966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.74421943 PAW double counting = 5412.09426749 -5350.62576349 entropy T*S EENTRO = 0.02122156 eigenvalues EBANDS = -591.35753497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19576923 eV energy without entropy = -90.21699079 energy(sigma->0) = -90.20284308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8764071E-01 (-0.1411813E-01) number of electron 50.0000025 magnetization augmentation part 2.0506110 magnetization Broyden mixing: rms(total) = 0.44296E-01 rms(broyden)= 0.44271E-01 rms(prec ) = 0.87890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.3373 1.1107 1.1107 1.3304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2848.18339674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77035839 PAW double counting = 5713.23519542 -5651.82356768 entropy T*S EENTRO = 0.02124463 eigenvalues EBANDS = -576.16406294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10812851 eV energy without entropy = -90.12937315 energy(sigma->0) = -90.11521006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7056301E-02 (-0.3778474E-02) number of electron 50.0000025 magnetization augmentation part 2.0408844 magnetization Broyden mixing: rms(total) = 0.30269E-01 rms(broyden)= 0.30257E-01 rms(prec ) = 0.54994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 2.2475 2.2475 1.1033 1.1033 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2856.20994059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10788398 PAW double counting = 5748.75864705 -5687.36016504 entropy T*S EENTRO = 0.02200261 eigenvalues EBANDS = -568.45560062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10107221 eV energy without entropy = -90.12307482 energy(sigma->0) = -90.10840642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3586503E-02 (-0.6628974E-03) number of electron 50.0000025 magnetization augmentation part 2.0418361 magnetization Broyden mixing: rms(total) = 0.16407E-01 rms(broyden)= 0.16405E-01 rms(prec ) = 0.35270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 2.6151 2.0476 1.0454 1.0454 1.1667 1.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2858.25891152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11110925 PAW double counting = 5705.46218119 -5644.03569494 entropy T*S EENTRO = 0.02206386 eigenvalues EBANDS = -566.44150695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10465871 eV energy without entropy = -90.12672257 energy(sigma->0) = -90.11201333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2987756E-02 (-0.5337153E-03) number of electron 50.0000025 magnetization augmentation part 2.0453979 magnetization Broyden mixing: rms(total) = 0.11042E-01 rms(broyden)= 0.11033E-01 rms(prec ) = 0.22816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 2.6337 2.6337 0.9546 1.1332 1.1332 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2860.46336587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16821034 PAW double counting = 5698.45675564 -5637.01772135 entropy T*S EENTRO = 0.02186867 eigenvalues EBANDS = -564.30949431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10764647 eV energy without entropy = -90.12951514 energy(sigma->0) = -90.11493603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3177381E-02 (-0.8267511E-04) number of electron 50.0000025 magnetization augmentation part 2.0457573 magnetization Broyden mixing: rms(total) = 0.78457E-02 rms(broyden)= 0.78452E-02 rms(prec ) = 0.15144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6722 3.5278 2.3353 2.1658 0.9438 1.0846 1.0846 1.1178 1.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2861.51377159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15637457 PAW double counting = 5677.38734971 -5615.94175990 entropy T*S EENTRO = 0.02208499 eigenvalues EBANDS = -563.25720203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11082385 eV energy without entropy = -90.13290884 energy(sigma->0) = -90.11818551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3082372E-02 (-0.1700580E-03) number of electron 50.0000025 magnetization augmentation part 2.0438117 magnetization Broyden mixing: rms(total) = 0.52586E-02 rms(broyden)= 0.52540E-02 rms(prec ) = 0.90732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7494 4.5359 2.6435 2.2432 1.1354 1.1354 0.9321 1.0131 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.07044694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19706695 PAW double counting = 5691.25099811 -5629.80749356 entropy T*S EENTRO = 0.02218965 eigenvalues EBANDS = -561.74232084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11390622 eV energy without entropy = -90.13609588 energy(sigma->0) = -90.12130277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 909 total energy-change (2. order) :-0.2322264E-02 (-0.5007234E-04) number of electron 50.0000025 magnetization augmentation part 2.0437699 magnetization Broyden mixing: rms(total) = 0.27714E-02 rms(broyden)= 0.27694E-02 rms(prec ) = 0.48986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7451 5.1366 2.6837 2.2268 1.0589 1.0589 1.3338 1.0882 1.0882 0.9351 0.8406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.34063775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19330785 PAW double counting = 5689.57403297 -5628.13038405 entropy T*S EENTRO = 0.02204405 eigenvalues EBANDS = -561.47069196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11622849 eV energy without entropy = -90.13827254 energy(sigma->0) = -90.12357650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1236202E-02 (-0.1906447E-04) number of electron 50.0000025 magnetization augmentation part 2.0442847 magnetization Broyden mixing: rms(total) = 0.21908E-02 rms(broyden)= 0.21899E-02 rms(prec ) = 0.35429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8864 6.1990 3.0508 2.4899 1.9096 1.1073 1.1073 0.9207 0.9955 0.9955 0.9873 0.9873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.42764007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19001124 PAW double counting = 5688.47266513 -5627.02737431 entropy T*S EENTRO = 0.02205394 eigenvalues EBANDS = -561.38328103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11746469 eV energy without entropy = -90.13951863 energy(sigma->0) = -90.12481600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9877640E-03 (-0.1284678E-04) number of electron 50.0000025 magnetization augmentation part 2.0446491 magnetization Broyden mixing: rms(total) = 0.15274E-02 rms(broyden)= 0.15270E-02 rms(prec ) = 0.21539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8731 6.5058 3.0870 2.4522 2.1319 1.0188 1.0188 1.0762 1.0762 1.1693 0.8949 1.0233 1.0233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.49484654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18806021 PAW double counting = 5689.59022375 -5628.14408437 entropy T*S EENTRO = 0.02206273 eigenvalues EBANDS = -561.31596864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11845245 eV energy without entropy = -90.14051518 energy(sigma->0) = -90.12580670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2951444E-03 (-0.9450708E-05) number of electron 50.0000025 magnetization augmentation part 2.0441655 magnetization Broyden mixing: rms(total) = 0.10936E-02 rms(broyden)= 0.10922E-02 rms(prec ) = 0.14954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9509 6.9816 3.8067 2.6515 2.4086 1.6377 0.9983 0.9983 1.0792 1.0792 1.0198 1.0198 0.9141 0.7667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.50835025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18877119 PAW double counting = 5690.61506388 -5629.16968896 entropy T*S EENTRO = 0.02208181 eigenvalues EBANDS = -561.30272568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11874760 eV energy without entropy = -90.14082941 energy(sigma->0) = -90.12610820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1402835E-03 (-0.1664189E-05) number of electron 50.0000025 magnetization augmentation part 2.0441433 magnetization Broyden mixing: rms(total) = 0.10491E-02 rms(broyden)= 0.10491E-02 rms(prec ) = 0.13345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9346 7.2137 3.9914 2.6800 2.3188 1.9155 0.9942 0.9942 0.9419 0.9310 0.9310 1.0784 1.0784 1.0081 1.0081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.48515639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18764957 PAW double counting = 5690.72247966 -5629.27707227 entropy T*S EENTRO = 0.02207346 eigenvalues EBANDS = -561.32496232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11888788 eV energy without entropy = -90.14096134 energy(sigma->0) = -90.12624570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3655344E-04 (-0.9163173E-06) number of electron 50.0000025 magnetization augmentation part 2.0441458 magnetization Broyden mixing: rms(total) = 0.52620E-03 rms(broyden)= 0.52599E-03 rms(prec ) = 0.66470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9608 7.5107 4.3374 2.5937 2.5937 1.7626 1.4616 1.0277 1.0277 1.0684 1.0684 1.1174 1.1174 0.8991 0.9134 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.48723936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18821336 PAW double counting = 5690.72591417 -5629.28077798 entropy T*S EENTRO = 0.02206324 eigenvalues EBANDS = -561.32319827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11892443 eV energy without entropy = -90.14098767 energy(sigma->0) = -90.12627885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.3547654E-04 (-0.9722834E-06) number of electron 50.0000025 magnetization augmentation part 2.0442149 magnetization Broyden mixing: rms(total) = 0.19347E-03 rms(broyden)= 0.19285E-03 rms(prec ) = 0.25318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9503 7.7257 4.6033 2.6490 2.6490 1.8133 1.7117 1.0208 1.0208 1.0719 1.0719 1.0955 1.0955 0.9235 0.9235 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.46984678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18730020 PAW double counting = 5689.90200355 -5628.45684218 entropy T*S EENTRO = 0.02205562 eigenvalues EBANDS = -561.33973073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11895991 eV energy without entropy = -90.14101553 energy(sigma->0) = -90.12631179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9433737E-05 (-0.3066589E-06) number of electron 50.0000025 magnetization augmentation part 2.0442149 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40094921 -Hartree energ DENC = -2863.46454844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18700826 PAW double counting = 5689.77851501 -5628.33325268 entropy T*S EENTRO = 0.02205486 eigenvalues EBANDS = -561.34484676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11896934 eV energy without entropy = -90.14102421 energy(sigma->0) = -90.12632097 -------------------------------------------------------------------------------------------------------- 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 -79.5698 2 -79.7584 3 -79.5755 4 -79.7888 5 -93.1358 6 -93.1320 7 -92.9404 8 -92.7895 9 -39.6968 10 -39.6527 11 -39.5209 12 -39.4818 13 -39.3500 14 -39.5295 15 -39.5429 16 -39.7616 17 -39.9011 18 -43.7041 E-fermi : -5.6983 XC(G=0): -2.6508 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1424 2.00000 2 -23.9502 2.00000 3 -23.6044 2.00000 4 -23.2456 2.00000 5 -14.0608 2.00000 6 -13.5091 2.00000 7 -12.7166 2.00000 8 -11.5886 2.00000 9 -10.5344 2.00000 10 -9.8021 2.00000 11 -9.3688 2.00000 12 -9.2469 2.00000 13 -8.9463 2.00000 14 -8.5191 2.00000 15 -8.4562 2.00000 16 -8.1807 2.00000 17 -7.8454 2.00000 18 -7.4855 2.00000 19 -7.1314 2.00000 20 -6.8780 2.00000 21 -6.8452 2.00000 22 -6.4460 2.00000 23 -6.2824 2.00029 24 -6.0253 2.04292 25 -5.8484 1.95239 26 -0.1780 0.00000 27 0.0533 0.00000 28 0.5191 0.00000 29 0.6424 0.00000 30 0.7169 0.00000 31 1.2007 0.00000 32 1.3077 0.00000 33 1.5121 0.00000 34 1.6009 0.00000 35 1.8146 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1428 2.00000 2 -23.9507 2.00000 3 -23.6049 2.00000 4 -23.2461 2.00000 5 -14.0611 2.00000 6 -13.5094 2.00000 7 -12.7170 2.00000 8 -11.5891 2.00000 9 -10.5340 2.00000 10 -9.8017 2.00000 11 -9.3714 2.00000 12 -9.2473 2.00000 13 -8.9464 2.00000 14 -8.5193 2.00000 15 -8.4557 2.00000 16 -8.1809 2.00000 17 -7.8468 2.00000 18 -7.4860 2.00000 19 -7.1331 2.00000 20 -6.8790 2.00000 21 -6.8470 2.00000 22 -6.4476 2.00000 23 -6.2837 2.00028 24 -6.0195 2.04561 25 -5.8544 1.96968 26 -0.1494 0.00000 27 0.1365 0.00000 28 0.5406 0.00000 29 0.6883 0.00000 30 0.7692 0.00000 31 0.9645 0.00000 32 1.3108 0.00000 33 1.3951 0.00000 34 1.6311 0.00000 35 1.6965 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 ----------------------------------------------------------------------------------------------- -.336E+02 0.186E+03 0.630E+02 0.361E+02 -.205E+03 -.718E+02 -.263E+01 0.192E+02 0.886E+01 0.390E-04 -.856E-03 0.237E-03 -.600E+02 -.423E+02 0.134E+03 0.551E+02 0.383E+02 -.146E+03 0.497E+01 0.377E+01 0.128E+02 0.237E-03 0.230E-03 0.604E-04 0.187E+02 0.553E+02 -.132E+03 -.612E+01 -.575E+02 0.140E+03 -.124E+02 0.179E+01 -.862E+01 -.173E-04 -.287E-03 0.317E-03 0.922E+02 -.149E+03 0.288E+02 -.111E+03 0.142E+03 -.521E+02 0.200E+02 0.919E+01 0.226E+02 -.411E-03 0.569E-03 -.300E-04 0.117E+03 0.132E+03 -.450E+01 -.120E+03 -.134E+03 0.389E+01 0.252E+01 0.228E+01 0.766E+00 -.410E-03 -.210E-03 0.415E-03 -.164E+03 0.581E+02 0.243E+02 0.167E+03 -.606E+02 -.230E+02 -.354E+01 0.225E+01 -.110E+01 0.850E-03 -.124E-02 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--------------------------------------------------- free energy TOTEN = -90.1189693447 eV energy without entropy= -90.1410242088 energy(sigma->0) = -90.12632097 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.968 0.005 4.211 2 1.230 2.975 0.004 4.209 3 1.234 2.976 0.004 4.214 4 1.237 2.949 0.008 4.194 5 0.669 0.947 0.300 1.917 6 0.667 0.942 0.299 1.908 7 0.671 0.967 0.319 1.957 8 0.686 0.981 0.206 1.872 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.151 12 0.150 0.001 0.000 0.151 13 0.153 0.001 0.000 0.154 14 0.150 0.001 0.000 0.150 15 0.148 0.001 0.000 0.149 16 0.154 0.001 0.000 0.154 17 0.154 0.001 0.000 0.154 18 0.138 0.005 0.000 0.143 -------------------------------------------------- tot 9.13 15.72 1.15 25.99 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.738 User time (sec): 157.514 System time (sec): 1.224 Elapsed time (sec): 159.013 Maximum memory used (kb): 893380. Average memory used (kb): N/A Minor page faults: 153927 Major page faults: 0 Voluntary context switches: 4908