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 02:49:38 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 0.471 0.223 0.491- 6 1.64 5 1.65 2 0.574 0.460 0.404- 8 1.64 6 1.65 3 0.324 0.349 0.680- 5 1.64 7 1.66 4 0.374 0.579 0.544- 7 1.63 8 1.65 5 0.331 0.221 0.577- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.607 0.304 0.447- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.301 0.513 0.674- 13 1.49 14 1.49 4 1.63 3 1.66 8 0.509 0.603 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.328 0.097 0.659- 5 1.48 10 0.217 0.225 0.482- 5 1.49 11 0.662 0.235 0.328- 6 1.48 12 0.703 0.307 0.561- 6 1.49 13 0.156 0.544 0.662- 7 1.49 14 0.360 0.569 0.799- 7 1.49 15 0.330 0.871 0.435- 18 0.76 16 0.469 0.677 0.331- 8 1.48 17 0.608 0.679 0.535- 8 1.49 18 0.287 0.818 0.469- 15 0.76 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) 0.471379560 0.222762420 0.491257890 0.573727320 0.460199990 0.404349530 0.323547480 0.349190900 0.679555450 0.374086790 0.578610260 0.544081580 0.330758960 0.220696260 0.577262420 0.606667720 0.304043900 0.446821830 0.301374700 0.513143500 0.674045720 0.509288060 0.602817540 0.453185550 0.328189340 0.096895150 0.658546250 0.216675030 0.225427230 0.481786940 0.662300250 0.234941080 0.328122480 0.702636890 0.306529110 0.560751010 0.155965530 0.543588280 0.661999000 0.360068600 0.568798780 0.799280390 0.329906310 0.870646160 0.435029160 0.468546880 0.676934020 0.331304650 0.608417960 0.679055910 0.534698460 0.286548820 0.818237470 0.468979560 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) 0.47137956 0.22276242 0.49125789 0.57372732 0.46019999 0.40434953 0.32354748 0.34919090 0.67955545 0.37408679 0.57861026 0.54408158 0.33075896 0.22069626 0.57726242 0.60666772 0.30404390 0.44682183 0.30137470 0.51314350 0.67404572 0.50928806 0.60281754 0.45318555 0.32818934 0.09689515 0.65854625 0.21667503 0.22542723 0.48178694 0.66230025 0.23494108 0.32812248 0.70263689 0.30652911 0.56075101 0.15596553 0.54358828 0.66199900 0.36006860 0.56879878 0.79928039 0.32990631 0.87064616 0.43502916 0.46854688 0.67693402 0.33130465 0.60841796 0.67905591 0.53469846 0.28654882 0.81823747 0.46897956 position of ions in cartesian coordinates (Angst): 4.71379560 2.22762420 4.91257890 5.73727320 4.60199990 4.04349530 3.23547480 3.49190900 6.79555450 3.74086790 5.78610260 5.44081580 3.30758960 2.20696260 5.77262420 6.06667720 3.04043900 4.46821830 3.01374700 5.13143500 6.74045720 5.09288060 6.02817540 4.53185550 3.28189340 0.96895150 6.58546250 2.16675030 2.25427230 4.81786940 6.62300250 2.34941080 3.28122480 7.02636890 3.06529110 5.60751010 1.55965530 5.43588280 6.61999000 3.60068600 5.68798780 7.99280390 3.29906310 8.70646160 4.35029160 4.68546880 6.76934020 3.31304650 6.08417960 6.79055910 5.34698460 2.86548820 8.18237470 4.68979560 -------------------------------------------------------------------------------------------------------- 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 1336 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) : 0.3748375E+03 (-0.1427963E+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 = 1079.01999958 -Hartree energ DENC = -2870.40520426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11337073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00669437 eigenvalues EBANDS = -266.62216416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.83751425 eV energy without entropy = 374.83081988 energy(sigma->0) = 374.83528279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3713904E+03 (-0.3589235E+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 = 1079.01999958 -Hartree energ DENC = -2870.40520426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11337073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00156540 eigenvalues EBANDS = -638.00742990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.44711954 eV energy without entropy = 3.44555414 energy(sigma->0) = 3.44659774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001206E+03 (-0.9979264E+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 = 1079.01999958 -Hartree energ DENC = -2870.40520426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11337073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01464281 eigenvalues EBANDS = -738.14107343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67344658 eV energy without entropy = -96.68808940 energy(sigma->0) = -96.67832752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4491346E+01 (-0.4480413E+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 = 1079.01999958 -Hartree energ DENC = -2870.40520426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11337073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01891827 eigenvalues EBANDS = -742.63669520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16479289 eV energy without entropy = -101.18371116 energy(sigma->0) = -101.17109898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8854085E-01 (-0.8850798E-01) number of electron 50.0000012 magnetization augmentation part 2.6975884 magnetization Broyden mixing: rms(total) = 0.22678E+01 rms(broyden)= 0.22669E+01 rms(prec ) = 0.27698E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -2870.40520426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11337073 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01853539 eigenvalues EBANDS = -742.72485317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25333374 eV energy without entropy = -101.27186913 energy(sigma->0) = -101.25951221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) : 0.8630043E+01 (-0.3079847E+01) number of electron 50.0000011 magnetization augmentation part 2.1288543 magnetization Broyden mixing: rms(total) = 0.11859E+01 rms(broyden)= 0.11856E+01 rms(prec ) = 0.13179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 1.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -2972.05726971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92981691 PAW double counting = 3156.81906903 -3095.20667272 entropy T*S EENTRO = 0.01961020 eigenvalues EBANDS = -637.78299527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62329079 eV energy without entropy = -92.64290099 energy(sigma->0) = -92.62982752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8596215E+00 (-0.1708911E+00) number of electron 50.0000012 magnetization augmentation part 2.0427883 magnetization Broyden mixing: rms(total) = 0.48020E+00 rms(broyden)= 0.48013E+00 rms(prec ) = 0.58386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 1.1178 1.4437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -2998.45307126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10307715 PAW double counting = 4870.03727148 -4808.54943678 entropy T*S EENTRO = 0.01692020 eigenvalues EBANDS = -612.57358081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76366924 eV energy without entropy = -91.78058944 energy(sigma->0) = -91.76930931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3767223E+00 (-0.5580338E-01) number of electron 50.0000012 magnetization augmentation part 2.0625219 magnetization Broyden mixing: rms(total) = 0.16078E+00 rms(broyden)= 0.16077E+00 rms(prec ) = 0.21954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.1900 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3013.99019065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40331477 PAW double counting = 5645.16840455 -5583.69010202 entropy T*S EENTRO = 0.01502889 eigenvalues EBANDS = -597.94855329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38694696 eV energy without entropy = -91.40197586 energy(sigma->0) = -91.39195659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7987712E-01 (-0.1296739E-01) number of electron 50.0000012 magnetization augmentation part 2.0646519 magnetization Broyden mixing: rms(total) = 0.42081E-01 rms(broyden)= 0.42060E-01 rms(prec ) = 0.84953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5806 2.4446 1.0994 1.0994 1.6791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3029.58599140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39543563 PAW double counting = 5944.67602076 -5883.25089893 entropy T*S EENTRO = 0.01488741 eigenvalues EBANDS = -583.21167408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30706985 eV energy without entropy = -91.32195725 energy(sigma->0) = -91.31203231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8378820E-02 (-0.4478466E-02) number of electron 50.0000012 magnetization augmentation part 2.0539785 magnetization Broyden mixing: rms(total) = 0.30234E-01 rms(broyden)= 0.30222E-01 rms(prec ) = 0.52938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 2.4831 2.4831 0.9461 1.1561 1.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3039.47062194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78882997 PAW double counting = 5962.76840206 -5901.35920280 entropy T*S EENTRO = 0.01526845 eigenvalues EBANDS = -573.69651756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29869103 eV energy without entropy = -91.31395948 energy(sigma->0) = -91.30378051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4495611E-02 (-0.1201970E-02) number of electron 50.0000012 magnetization augmentation part 2.0607158 magnetization Broyden mixing: rms(total) = 0.13497E-01 rms(broyden)= 0.13490E-01 rms(prec ) = 0.29145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6664 2.8086 1.9574 1.9574 0.9510 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3040.74561313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69974614 PAW double counting = 5880.99951709 -5819.54490561 entropy T*S EENTRO = 0.01521623 eigenvalues EBANDS = -572.38229813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30318664 eV energy without entropy = -91.31840287 energy(sigma->0) = -91.30825871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3242464E-02 (-0.2976102E-03) number of electron 50.0000012 magnetization augmentation part 2.0614385 magnetization Broyden mixing: rms(total) = 0.10949E-01 rms(broyden)= 0.10947E-01 rms(prec ) = 0.19122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7456 3.4512 2.5530 1.9611 0.9908 0.9908 1.1360 1.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3043.69600509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79771598 PAW double counting = 5898.98798815 -5837.52947347 entropy T*S EENTRO = 0.01513861 eigenvalues EBANDS = -569.53694406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30642910 eV energy without entropy = -91.32156771 energy(sigma->0) = -91.31147530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3309607E-02 (-0.9525563E-04) number of electron 50.0000012 magnetization augmentation part 2.0599832 magnetization Broyden mixing: rms(total) = 0.50321E-02 rms(broyden)= 0.50308E-02 rms(prec ) = 0.96497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8367 4.2831 2.5406 2.1262 0.9369 1.3385 1.0974 1.1854 1.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.07591940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80232703 PAW double counting = 5894.70948983 -5833.25011004 entropy T*S EENTRO = 0.01518801 eigenvalues EBANDS = -568.16586491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30973871 eV energy without entropy = -91.32492671 energy(sigma->0) = -91.31480138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3264627E-02 (-0.9952198E-04) number of electron 50.0000012 magnetization augmentation part 2.0582773 magnetization Broyden mixing: rms(total) = 0.44821E-02 rms(broyden)= 0.44786E-02 rms(prec ) = 0.67508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8853 5.3124 2.6428 2.3363 1.3991 0.9092 1.1132 1.1132 1.0707 1.0707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.95331268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82081156 PAW double counting = 5904.90444956 -5843.44877586 entropy T*S EENTRO = 0.01525548 eigenvalues EBANDS = -567.30658217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31300334 eV energy without entropy = -91.32825881 energy(sigma->0) = -91.31808849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1502888E-02 (-0.2086674E-04) number of electron 50.0000012 magnetization augmentation part 2.0579631 magnetization Broyden mixing: rms(total) = 0.41013E-02 rms(broyden)= 0.41008E-02 rms(prec ) = 0.55396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9786 6.2270 2.8786 2.4051 1.8896 1.1882 1.1882 0.9332 0.9332 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3046.12917637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82489374 PAW double counting = 5907.08266731 -5845.62770719 entropy T*S EENTRO = 0.01521161 eigenvalues EBANDS = -567.13554611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31450622 eV energy without entropy = -91.32971784 energy(sigma->0) = -91.31957676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1336629E-02 (-0.4289846E-04) number of electron 50.0000012 magnetization augmentation part 2.0595393 magnetization Broyden mixing: rms(total) = 0.21126E-02 rms(broyden)= 0.21099E-02 rms(prec ) = 0.29440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9863 6.7969 3.1414 2.5307 1.9953 1.2195 1.1539 1.1539 0.9414 0.9414 0.9875 0.9875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.94032442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80770530 PAW double counting = 5898.86138300 -5837.40293075 entropy T*S EENTRO = 0.01518232 eigenvalues EBANDS = -567.31200909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31584285 eV energy without entropy = -91.33102518 energy(sigma->0) = -91.32090363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3911180E-03 (-0.7314023E-05) number of electron 50.0000012 magnetization augmentation part 2.0595959 magnetization Broyden mixing: rms(total) = 0.14878E-02 rms(broyden)= 0.14873E-02 rms(prec ) = 0.19118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0224 6.9612 3.4887 2.6409 2.3949 1.6696 1.0482 1.0482 0.9116 0.9872 0.9872 1.0658 1.0658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.95330458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80778347 PAW double counting = 5899.16400453 -5837.70609207 entropy T*S EENTRO = 0.01520562 eigenvalues EBANDS = -567.29898171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31623397 eV energy without entropy = -91.33143959 energy(sigma->0) = -91.32130251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2929730E-03 (-0.6129840E-05) number of electron 50.0000012 magnetization augmentation part 2.0592541 magnetization Broyden mixing: rms(total) = 0.10088E-02 rms(broyden)= 0.10083E-02 rms(prec ) = 0.12426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0450 7.3412 4.2147 2.6832 2.4300 1.7867 1.1634 1.1634 0.9355 0.9355 1.0684 1.0684 0.9159 0.8787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.94498030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80750088 PAW double counting = 5899.62872064 -5838.17130381 entropy T*S EENTRO = 0.01521166 eigenvalues EBANDS = -567.30682680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31652694 eV energy without entropy = -91.33173861 energy(sigma->0) = -91.32159750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4576044E-04 (-0.6121717E-06) number of electron 50.0000012 magnetization augmentation part 2.0591464 magnetization Broyden mixing: rms(total) = 0.50290E-03 rms(broyden)= 0.50278E-03 rms(prec ) = 0.65495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0355 7.6361 4.3144 2.7183 2.4096 1.8548 1.0280 1.0280 1.1812 1.1812 1.0800 1.0800 0.9382 1.0239 1.0239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.94883938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80808554 PAW double counting = 5900.41412775 -5838.95697134 entropy T*S EENTRO = 0.01520579 eigenvalues EBANDS = -567.30333182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31657270 eV energy without entropy = -91.33177849 energy(sigma->0) = -91.32164130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3642082E-04 (-0.1127233E-05) number of electron 50.0000012 magnetization augmentation part 2.0591876 magnetization Broyden mixing: rms(total) = 0.26050E-03 rms(broyden)= 0.25988E-03 rms(prec ) = 0.34787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0037 7.8431 4.4942 2.6277 2.5031 1.9190 1.6770 1.0003 1.0003 1.1402 1.1402 1.0284 1.0284 0.9053 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.94155020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80796986 PAW double counting = 5900.53449832 -5839.07729600 entropy T*S EENTRO = 0.01520004 eigenvalues EBANDS = -567.31058192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31660912 eV energy without entropy = -91.33180916 energy(sigma->0) = -91.32167580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1342450E-04 (-0.2499347E-06) number of electron 50.0000012 magnetization augmentation part 2.0591842 magnetization Broyden mixing: rms(total) = 0.27774E-03 rms(broyden)= 0.27770E-03 rms(prec ) = 0.35384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9828 7.8939 4.6373 2.7130 2.5482 1.8844 1.8844 1.0378 1.0378 1.1382 1.1382 0.9291 0.9291 1.0110 1.0110 0.9653 0.9653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.94261628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80807936 PAW double counting = 5900.80326534 -5839.34617145 entropy T*S EENTRO = 0.01520068 eigenvalues EBANDS = -567.30953098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31662255 eV energy without entropy = -91.33182322 energy(sigma->0) = -91.32168944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.6253872E-05 (-0.9377994E-07) number of electron 50.0000012 magnetization augmentation part 2.0591842 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.01999958 -Hartree energ DENC = -3045.94322593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80806360 PAW double counting = 5900.91617342 -5839.45912160 entropy T*S EENTRO = 0.01520201 eigenvalues EBANDS = -567.30887108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31662880 eV energy without entropy = -91.33183081 energy(sigma->0) = -91.32169614 -------------------------------------------------------------------------------------------------------- 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 -79.7026 2 -79.7238 3 -79.7169 4 -79.8209 5 -93.1420 6 -93.1497 7 -93.1604 8 -93.1699 9 -39.7015 10 -39.6813 11 -39.7024 12 -39.6446 13 -39.6637 14 -39.6722 15 -40.3369 16 -39.6617 17 -39.6927 18 -40.3566 E-fermi : -5.7340 XC(G=0): -2.5940 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3522 2.00000 2 -23.8406 2.00000 3 -23.7982 2.00000 4 -23.2706 2.00000 5 -14.2971 2.00000 6 -13.1556 2.00000 7 -12.9755 2.00000 8 -11.0838 2.00000 9 -10.2882 2.00000 10 -9.6849 2.00000 11 -9.5046 2.00000 12 -9.2051 2.00000 13 -9.1492 2.00000 14 -8.9295 2.00000 15 -8.7818 2.00000 16 -8.5109 2.00000 17 -8.1011 2.00000 18 -7.6859 2.00000 19 -7.6814 2.00000 20 -7.1959 2.00000 21 -6.9671 2.00000 22 -6.8893 2.00000 23 -6.2181 2.00328 24 -6.1765 2.00758 25 -5.8965 1.98630 26 0.1746 0.00000 27 0.3783 0.00000 28 0.4872 0.00000 29 0.5667 0.00000 30 0.7814 0.00000 31 1.2954 0.00000 32 1.4072 0.00000 33 1.4993 0.00000 34 1.5669 0.00000 35 1.7357 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3527 2.00000 2 -23.8410 2.00000 3 -23.7987 2.00000 4 -23.2711 2.00000 5 -14.2974 2.00000 6 -13.1561 2.00000 7 -12.9757 2.00000 8 -11.0845 2.00000 9 -10.2865 2.00000 10 -9.6870 2.00000 11 -9.5045 2.00000 12 -9.2055 2.00000 13 -9.1506 2.00000 14 -8.9300 2.00000 15 -8.7819 2.00000 16 -8.5113 2.00000 17 -8.1018 2.00000 18 -7.6863 2.00000 19 -7.6827 2.00000 20 -7.1969 2.00000 21 -6.9679 2.00000 22 -6.8903 2.00000 23 -6.2176 2.00331 24 -6.1745 2.00787 25 -5.9032 2.00183 26 0.2746 0.00000 27 0.3582 0.00000 28 0.5552 0.00000 29 0.6639 0.00000 30 0.7567 0.00000 31 0.9803 0.00000 32 1.3553 0.00000 33 1.5356 0.00000 34 1.6387 0.00000 35 1.7008 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 ----------------------------------------------------------------------------------------------- -.323E+02 0.184E+03 0.636E+02 0.329E+02 -.200E+03 -.715E+02 -.742E+00 0.157E+02 0.799E+01 0.824E-04 -.396E-04 0.114E-03 -.136E+03 -.459E+02 0.160E+03 0.143E+03 0.477E+02 -.178E+03 -.625E+01 -.201E+01 0.183E+02 0.246E-03 0.247E-03 -.581E-03 0.789E+02 0.637E+02 -.196E+03 -.759E+02 -.698E+02 0.217E+03 -.299E+01 0.641E+01 -.211E+02 -.317E-04 -.346E-04 0.628E-03 0.886E+02 -.150E+03 0.153E+02 -.100E+03 0.159E+03 -.242E+02 0.119E+02 -.871E+01 0.855E+01 0.132E-03 0.160E-03 0.214E-03 0.116E+03 0.140E+03 -.799E+01 -.119E+03 -.142E+03 0.793E+01 0.291E+01 0.211E+01 -.513E-01 -.434E-03 0.143E-03 0.553E-03 -.165E+03 0.799E+02 0.379E+02 0.169E+03 -.814E+02 -.376E+02 -.336E+01 0.170E+01 -.284E+00 0.309E-03 0.693E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3166288026 eV energy without entropy= -91.3318308088 energy(sigma->0) = -91.32169614 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.975 0.005 4.215 2 1.236 2.971 0.005 4.213 3 1.239 2.964 0.005 4.209 4 1.235 2.982 0.005 4.222 5 0.673 0.957 0.304 1.934 6 0.672 0.955 0.305 1.931 7 0.673 0.959 0.308 1.941 8 0.673 0.956 0.306 1.934 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 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): 156.966 User time (sec): 156.086 System time (sec): 0.880 Elapsed time (sec): 157.170 Maximum memory used (kb): 889832. Average memory used (kb): N/A Minor page faults: 169141 Major page faults: 0 Voluntary context switches: 4062