vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:02:46 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 0.475 0.233 0.487- 6 1.63 5 1.64 2 0.537 0.495 0.479- 6 1.65 8 1.65 3 0.301 0.362 0.652- 5 1.63 7 1.65 4 0.232 0.587 0.515- 18 0.98 7 1.67 5 0.331 0.227 0.565- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.595 0.341 0.461- 12 1.49 11 1.50 1 1.63 2 1.65 7 0.258 0.520 0.665- 13 1.48 14 1.49 3 1.65 4 1.67 8 0.548 0.653 0.435- 16 1.46 15 1.50 17 1.51 2 1.65 9 0.337 0.116 0.662- 5 1.48 10 0.225 0.204 0.463- 5 1.49 11 0.648 0.320 0.322- 6 1.50 12 0.701 0.315 0.562- 6 1.49 13 0.133 0.529 0.744- 7 1.48 14 0.368 0.589 0.738- 7 1.49 15 0.451 0.736 0.512- 8 1.50 16 0.517 0.663 0.292- 8 1.46 17 0.685 0.706 0.473- 8 1.51 18 0.267 0.677 0.503- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.475001070 0.233497370 0.486611430 0.536933070 0.494652640 0.479322550 0.300955640 0.361621660 0.651806720 0.232404200 0.586607880 0.514539870 0.331025370 0.226952490 0.565337950 0.595015840 0.341324010 0.460747730 0.258121670 0.520167710 0.665233040 0.548459730 0.653264060 0.434854210 0.337008520 0.115768470 0.662332230 0.225153350 0.203974030 0.462897890 0.648435860 0.319955360 0.322229230 0.700869340 0.314980300 0.561808530 0.133169650 0.528537680 0.744454350 0.367839610 0.589206930 0.737890310 0.450753950 0.735813950 0.512482190 0.516780890 0.663175350 0.292210270 0.685141340 0.705947000 0.472923470 0.267016910 0.677071030 0.503376120 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) 0.47500107 0.23349737 0.48661143 0.53693307 0.49465264 0.47932255 0.30095564 0.36162166 0.65180672 0.23240420 0.58660788 0.51453987 0.33102537 0.22695249 0.56533795 0.59501584 0.34132401 0.46074773 0.25812167 0.52016771 0.66523304 0.54845973 0.65326406 0.43485421 0.33700852 0.11576847 0.66233223 0.22515335 0.20397403 0.46289789 0.64843586 0.31995536 0.32222923 0.70086934 0.31498030 0.56180853 0.13316965 0.52853768 0.74445435 0.36783961 0.58920693 0.73789031 0.45075395 0.73581395 0.51248219 0.51678089 0.66317535 0.29221027 0.68514134 0.70594700 0.47292347 0.26701691 0.67707103 0.50337612 position of ions in cartesian coordinates (Angst): 4.75001070 2.33497370 4.86611430 5.36933070 4.94652640 4.79322550 3.00955640 3.61621660 6.51806720 2.32404200 5.86607880 5.14539870 3.31025370 2.26952490 5.65337950 5.95015840 3.41324010 4.60747730 2.58121670 5.20167710 6.65233040 5.48459730 6.53264060 4.34854210 3.37008520 1.15768470 6.62332230 2.25153350 2.03974030 4.62897890 6.48435860 3.19955360 3.22229230 7.00869340 3.14980300 5.61808530 1.33169650 5.28537680 7.44454350 3.67839610 5.89206930 7.37890310 4.50753950 7.35813950 5.12482190 5.16780890 6.63175350 2.92210270 6.85141340 7.05947000 4.72923470 2.67016910 6.77071030 5.03376120 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1342 Maximum index for augmentation-charges 4067 (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) : 0.3676347E+03 (-0.1432635E+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 = 1019.39184797 -Hartree energ DENC = -2813.33629383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09969950 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00554183 eigenvalues EBANDS = -271.23983203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.63469776 eV energy without entropy = 367.64023960 energy(sigma->0) = 367.63654504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3658497E+03 (-0.3526450E+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 = 1019.39184797 -Hartree energ DENC = -2813.33629383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09969950 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00514556 eigenvalues EBANDS = -637.10023425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.78498295 eV energy without entropy = 1.77983739 energy(sigma->0) = 1.78326776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9701933E+02 (-0.9668282E+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 = 1019.39184797 -Hartree energ DENC = -2813.33629383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09969950 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01539890 eigenvalues EBANDS = -734.12981804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.23434750 eV energy without entropy = -95.24974641 energy(sigma->0) = -95.23948047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4654870E+01 (-0.4644616E+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 = 1019.39184797 -Hartree energ DENC = -2813.33629383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09969950 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02070149 eigenvalues EBANDS = -738.78999018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.88921706 eV energy without entropy = -99.90991855 energy(sigma->0) = -99.89611755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9390099E-01 (-0.9385982E-01) number of electron 49.9999946 magnetization augmentation part 2.6620367 magnetization Broyden mixing: rms(total) = 0.22146E+01 rms(broyden)= 0.22135E+01 rms(prec ) = 0.27206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2813.33629383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09969950 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02037302 eigenvalues EBANDS = -738.88356270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98311805 eV energy without entropy = -100.00349107 energy(sigma->0) = -99.98990906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8473863E+01 (-0.3018514E+01) number of electron 49.9999953 magnetization augmentation part 2.1051311 magnetization Broyden mixing: rms(total) = 0.11672E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 1.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2915.07115524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.77210798 PAW double counting = 3099.47163788 -3037.86451533 entropy T*S EENTRO = 0.02482663 eigenvalues EBANDS = -633.86915638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.50925531 eV energy without entropy = -91.53408194 energy(sigma->0) = -91.51753085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8056105E+00 (-0.1824792E+00) number of electron 49.9999954 magnetization augmentation part 2.0176959 magnetization Broyden mixing: rms(total) = 0.48049E+00 rms(broyden)= 0.48042E+00 rms(prec ) = 0.58754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 1.1378 1.3884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2941.39684037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.85172895 PAW double counting = 4728.33292460 -4666.83895237 entropy T*S EENTRO = 0.02375639 eigenvalues EBANDS = -608.70326116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70364480 eV energy without entropy = -90.72740119 energy(sigma->0) = -90.71156360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3786530E+00 (-0.5397532E-01) number of electron 49.9999954 magnetization augmentation part 2.0413480 magnetization Broyden mixing: rms(total) = 0.16886E+00 rms(broyden)= 0.16884E+00 rms(prec ) = 0.23156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2074 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2956.55270306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06429249 PAW double counting = 5431.73092339 -5370.24136645 entropy T*S EENTRO = 0.02357938 eigenvalues EBANDS = -594.37671676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32499184 eV energy without entropy = -90.34857122 energy(sigma->0) = -90.33285163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8938266E-01 (-0.1381496E-01) number of electron 49.9999954 magnetization augmentation part 2.0445015 magnetization Broyden mixing: rms(total) = 0.44291E-01 rms(broyden)= 0.44267E-01 rms(prec ) = 0.89188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 2.3310 1.1142 1.1142 1.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2972.89598186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08605800 PAW double counting = 5743.60503054 -5682.17571683 entropy T*S EENTRO = 0.02403713 eigenvalues EBANDS = -578.90603533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23560918 eV energy without entropy = -90.25964631 energy(sigma->0) = -90.24362156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.7964244E-02 (-0.4541616E-02) number of electron 49.9999954 magnetization augmentation part 2.0337598 magnetization Broyden mixing: rms(total) = 0.32664E-01 rms(broyden)= 0.32648E-01 rms(prec ) = 0.57638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 2.1413 2.1413 0.8978 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2981.41143397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42676932 PAW double counting = 5773.37520362 -5711.95846698 entropy T*S EENTRO = 0.02382231 eigenvalues EBANDS = -570.71053840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22764493 eV energy without entropy = -90.25146724 energy(sigma->0) = -90.23558570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2359090E-02 (-0.5903674E-03) number of electron 49.9999954 magnetization augmentation part 2.0344967 magnetization Broyden mixing: rms(total) = 0.17118E-01 rms(broyden)= 0.17116E-01 rms(prec ) = 0.38597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 2.6091 2.0970 1.0157 1.0157 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2982.83191736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40868824 PAW double counting = 5730.50620832 -5669.06229255 entropy T*S EENTRO = 0.02416419 eigenvalues EBANDS = -569.30185403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23000402 eV energy without entropy = -90.25416822 energy(sigma->0) = -90.23805875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2816998E-02 (-0.8620886E-03) number of electron 49.9999954 magnetization augmentation part 2.0402671 magnetization Broyden mixing: rms(total) = 0.13455E-01 rms(broyden)= 0.13442E-01 rms(prec ) = 0.25995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 2.6645 2.6645 1.0190 1.1213 1.1213 1.0186 1.0186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2985.43880065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46447416 PAW double counting = 5717.25544968 -5655.79189354 entropy T*S EENTRO = 0.02418196 eigenvalues EBANDS = -566.77323180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23282102 eV energy without entropy = -90.25700298 energy(sigma->0) = -90.24088167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 818 total energy-change (2. order) :-0.2822739E-02 (-0.1452580E-03) number of electron 49.9999954 magnetization augmentation part 2.0386007 magnetization Broyden mixing: rms(total) = 0.74829E-02 rms(broyden)= 0.74811E-02 rms(prec ) = 0.15652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6656 3.6506 2.4711 2.0724 0.9453 1.0610 1.0610 1.0316 1.0316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2987.00357900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47568309 PAW double counting = 5699.68537268 -5638.21916143 entropy T*S EENTRO = 0.02408338 eigenvalues EBANDS = -565.22504165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23564376 eV energy without entropy = -90.25972714 energy(sigma->0) = -90.24367155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3331150E-02 (-0.1517629E-03) number of electron 49.9999954 magnetization augmentation part 2.0370826 magnetization Broyden mixing: rms(total) = 0.52667E-02 rms(broyden)= 0.52639E-02 rms(prec ) = 0.91212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7504 4.5930 2.6049 2.3059 1.1346 1.1346 1.1240 0.9277 0.9645 0.9645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2988.67750823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51542814 PAW double counting = 5711.95174041 -5650.48573276 entropy T*S EENTRO = 0.02410128 eigenvalues EBANDS = -563.59400293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23897491 eV energy without entropy = -90.26307619 energy(sigma->0) = -90.24700867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3114870E-02 (-0.3889039E-04) number of electron 49.9999954 magnetization augmentation part 2.0366013 magnetization Broyden mixing: rms(total) = 0.41773E-02 rms(broyden)= 0.41767E-02 rms(prec ) = 0.61891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 5.5054 2.7398 2.3129 1.6361 1.0145 1.0145 1.0794 1.0794 0.9263 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.08320871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51408521 PAW double counting = 5712.11955275 -5650.65595493 entropy T*S EENTRO = 0.02408231 eigenvalues EBANDS = -563.18764558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24208978 eV energy without entropy = -90.26617210 energy(sigma->0) = -90.25011722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1587315E-02 (-0.4671706E-04) number of electron 49.9999954 magnetization augmentation part 2.0381497 magnetization Broyden mixing: rms(total) = 0.23738E-02 rms(broyden)= 0.23703E-02 rms(prec ) = 0.35945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8944 6.3432 2.9623 2.5399 1.8359 1.0003 1.0003 1.1012 1.1012 0.9150 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.02958433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50057910 PAW double counting = 5707.98322964 -5646.51620849 entropy T*S EENTRO = 0.02408582 eigenvalues EBANDS = -563.23277800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24367710 eV energy without entropy = -90.26776292 energy(sigma->0) = -90.25170570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.8141034E-03 (-0.9238155E-05) number of electron 49.9999954 magnetization augmentation part 2.0381058 magnetization Broyden mixing: rms(total) = 0.19284E-02 rms(broyden)= 0.19282E-02 rms(prec ) = 0.25042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9225 6.7814 3.1065 2.4093 2.4093 1.0278 1.0278 1.0553 1.0553 1.1338 1.1338 0.8714 1.0584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.11090154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50206202 PAW double counting = 5710.40884580 -5648.94205538 entropy T*S EENTRO = 0.02409510 eigenvalues EBANDS = -563.15353636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24449120 eV energy without entropy = -90.26858630 energy(sigma->0) = -90.25252290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3870811E-03 (-0.7606959E-05) number of electron 49.9999954 magnetization augmentation part 2.0380037 magnetization Broyden mixing: rms(total) = 0.10373E-02 rms(broyden)= 0.10365E-02 rms(prec ) = 0.13490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9569 7.1378 3.7855 2.5650 2.2141 1.6318 1.0415 1.0415 1.0393 1.0393 1.0631 1.0631 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.03426929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49736820 PAW double counting = 5709.97853547 -5648.51083557 entropy T*S EENTRO = 0.02409093 eigenvalues EBANDS = -563.22676719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24487828 eV energy without entropy = -90.26896921 energy(sigma->0) = -90.25290859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8430120E-04 (-0.1123942E-05) number of electron 49.9999954 magnetization augmentation part 2.0377943 magnetization Broyden mixing: rms(total) = 0.36094E-03 rms(broyden)= 0.36049E-03 rms(prec ) = 0.53536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9637 7.3628 4.0900 2.5313 2.5313 1.7982 1.0423 1.0423 1.0947 1.0947 1.0300 1.0300 0.9612 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.08199813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50045568 PAW double counting = 5711.55486011 -5650.08785301 entropy T*S EENTRO = 0.02408508 eigenvalues EBANDS = -563.18151148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24496258 eV energy without entropy = -90.26904767 energy(sigma->0) = -90.25299094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.7677143E-04 (-0.1069631E-05) number of electron 49.9999954 magnetization augmentation part 2.0376719 magnetization Broyden mixing: rms(total) = 0.28578E-03 rms(broyden)= 0.28557E-03 rms(prec ) = 0.37945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9805 7.6460 4.4506 2.7293 2.4231 1.8996 1.4495 1.0601 1.0601 1.0273 1.0273 1.0711 1.0711 0.8933 0.9493 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.07766801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50062598 PAW double counting = 5711.46416186 -5649.99732376 entropy T*S EENTRO = 0.02408422 eigenvalues EBANDS = -563.18591881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24503935 eV energy without entropy = -90.26912357 energy(sigma->0) = -90.25306743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2353756E-04 (-0.2623352E-06) number of electron 49.9999954 magnetization augmentation part 2.0376555 magnetization Broyden mixing: rms(total) = 0.23447E-03 rms(broyden)= 0.23445E-03 rms(prec ) = 0.29578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9938 7.8304 4.5763 2.5604 2.4387 2.4387 1.7297 1.0494 1.0494 1.1385 1.1385 1.0310 1.0310 1.0413 1.0413 0.9028 0.9028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.07391605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50057891 PAW double counting = 5711.32814934 -5649.86136380 entropy T*S EENTRO = 0.02408450 eigenvalues EBANDS = -563.18959496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24506289 eV energy without entropy = -90.26914739 energy(sigma->0) = -90.25309106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.9533348E-05 (-0.2321155E-06) number of electron 49.9999954 magnetization augmentation part 2.0376555 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1019.39184797 -Hartree energ DENC = -2989.06786422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50022397 PAW double counting = 5710.93697194 -5649.47015889 entropy T*S EENTRO = 0.02408560 eigenvalues EBANDS = -563.19533000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24507243 eV energy without entropy = -90.26915803 energy(sigma->0) = -90.25310096 -------------------------------------------------------------------------------------------------------- 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 -79.6913 2 -79.7421 3 -79.6476 4 -79.5224 5 -93.0473 6 -93.1352 7 -92.9463 8 -92.9535 9 -39.6335 10 -39.6125 11 -39.6162 12 -39.5890 13 -39.4551 14 -39.5311 15 -40.0375 16 -40.0424 17 -39.7431 18 -43.8229 E-fermi : -5.6819 XC(G=0): -2.6213 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2379 2.00000 2 -23.9580 2.00000 3 -23.6645 2.00000 4 -23.3691 2.00000 5 -14.0238 2.00000 6 -13.4261 2.00000 7 -12.5346 2.00000 8 -11.4425 2.00000 9 -10.6178 2.00000 10 -9.8155 2.00000 11 -9.6803 2.00000 12 -9.2827 2.00000 13 -8.8821 2.00000 14 -8.7292 2.00000 15 -8.5101 2.00000 16 -8.0880 2.00000 17 -7.8762 2.00000 18 -7.6998 2.00000 19 -7.2235 2.00000 20 -7.0327 2.00000 21 -6.7935 2.00000 22 -6.5577 2.00000 23 -6.3320 2.00004 24 -5.9771 2.05745 25 -5.8285 1.94157 26 -0.0471 0.00000 27 0.0337 0.00000 28 0.4558 0.00000 29 0.6161 0.00000 30 0.9042 0.00000 31 1.2510 0.00000 32 1.3735 0.00000 33 1.4968 0.00000 34 1.5963 0.00000 35 1.7197 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2383 2.00000 2 -23.9586 2.00000 3 -23.6649 2.00000 4 -23.3696 2.00000 5 -14.0240 2.00000 6 -13.4264 2.00000 7 -12.5351 2.00000 8 -11.4428 2.00000 9 -10.6176 2.00000 10 -9.8158 2.00000 11 -9.6797 2.00000 12 -9.2848 2.00000 13 -8.8826 2.00000 14 -8.7309 2.00000 15 -8.5096 2.00000 16 -8.0872 2.00000 17 -7.8772 2.00000 18 -7.6999 2.00000 19 -7.2243 2.00000 20 -7.0340 2.00000 21 -6.7934 2.00000 22 -6.5621 2.00000 23 -6.3320 2.00004 24 -5.9757 2.05803 25 -5.8332 1.95600 26 0.0090 0.00000 27 0.2431 0.00000 28 0.4336 0.00000 29 0.6247 0.00000 30 0.8849 0.00000 31 0.9965 0.00000 32 1.2325 0.00000 33 1.4209 0.00000 34 1.5270 0.00000 35 1.6510 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2450724251 eV energy without entropy= -90.2691580274 energy(sigma->0) = -90.25310096 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.974 0.006 4.219 2 1.233 2.971 0.005 4.209 3 1.233 2.982 0.005 4.220 4 1.246 2.939 0.010 4.195 5 0.673 0.966 0.315 1.954 6 0.671 0.956 0.307 1.934 7 0.673 0.957 0.294 1.923 8 0.687 0.975 0.203 1.866 9 0.154 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.148 0.001 0.000 0.149 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.18 15.73 1.14 26.05 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.715 User time (sec): 158.823 System time (sec): 0.892 Elapsed time (sec): 159.844 Maximum memory used (kb): 887248. Average memory used (kb): N/A Minor page faults: 176373 Major page faults: 0 Voluntary context switches: 3426