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 03:31:49 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 0.474 0.230 0.483- 6 1.65 5 1.66 2 0.534 0.492 0.468- 6 1.66 8 1.66 3 0.307 0.363 0.655- 5 1.63 7 1.66 4 0.256 0.582 0.515- 18 0.99 7 1.65 5 0.331 0.227 0.567- 10 1.50 9 1.50 3 1.63 1 1.66 6 0.596 0.338 0.456- 11 1.50 12 1.51 1 1.65 2 1.66 7 0.264 0.522 0.669- 13 1.50 14 1.51 4 1.65 3 1.66 8 0.542 0.655 0.437- 17 1.46 15 1.52 16 1.53 2 1.66 9 0.334 0.111 0.663- 5 1.50 10 0.223 0.207 0.465- 5 1.50 11 0.650 0.309 0.320- 6 1.50 12 0.701 0.319 0.562- 6 1.51 13 0.128 0.530 0.733- 7 1.50 14 0.371 0.587 0.753- 7 1.51 15 0.444 0.754 0.497- 8 1.52 16 0.516 0.661 0.286- 8 1.53 17 0.669 0.705 0.490- 8 1.46 18 0.271 0.680 0.512- 4 0.99 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) 0.474473990 0.229812750 0.483330640 0.533519290 0.491898440 0.468149080 0.306694810 0.362619610 0.655328090 0.255874880 0.582493600 0.514609940 0.330767180 0.227141870 0.567202390 0.595966290 0.338162590 0.456110620 0.263539500 0.522464630 0.668637000 0.541770450 0.655115370 0.436934060 0.334399810 0.111438340 0.662919560 0.223218370 0.207019550 0.465280880 0.649854640 0.308700950 0.319788020 0.701466080 0.318548780 0.562368800 0.128315560 0.530328430 0.733156100 0.370759990 0.587251660 0.752644520 0.443698100 0.753806230 0.497487620 0.516122550 0.660537310 0.285941360 0.668744150 0.705155650 0.489533180 0.270900410 0.680022150 0.511636260 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) 0.47447399 0.22981275 0.48333064 0.53351929 0.49189844 0.46814908 0.30669481 0.36261961 0.65532809 0.25587488 0.58249360 0.51460994 0.33076718 0.22714187 0.56720239 0.59596629 0.33816259 0.45611062 0.26353950 0.52246463 0.66863700 0.54177045 0.65511537 0.43693406 0.33439981 0.11143834 0.66291956 0.22321837 0.20701955 0.46528088 0.64985464 0.30870095 0.31978802 0.70146608 0.31854878 0.56236880 0.12831556 0.53032843 0.73315610 0.37075999 0.58725166 0.75264452 0.44369810 0.75380623 0.49748762 0.51612255 0.66053731 0.28594136 0.66874415 0.70515565 0.48953318 0.27090041 0.68002215 0.51163626 position of ions in cartesian coordinates (Angst): 4.74473990 2.29812750 4.83330640 5.33519290 4.91898440 4.68149080 3.06694810 3.62619610 6.55328090 2.55874880 5.82493600 5.14609940 3.30767180 2.27141870 5.67202390 5.95966290 3.38162590 4.56110620 2.63539500 5.22464630 6.68637000 5.41770450 6.55115370 4.36934060 3.34399810 1.11438340 6.62919560 2.23218370 2.07019550 4.65280880 6.49854640 3.08700950 3.19788020 7.01466080 3.18548780 5.62368800 1.28315560 5.30328430 7.33156100 3.70759990 5.87251660 7.52644520 4.43698100 7.53806230 4.97487620 5.16122550 6.60537310 2.85941360 6.68744150 7.05155650 4.89533180 2.70900410 6.80022150 5.11636260 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4064 (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 : 640 total energy-change (2. order) : 0.3628608E+03 (-0.1432452E+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 = 1029.11995833 -Hartree energ DENC = -2828.23708517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88069168 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00864810 eigenvalues EBANDS = -270.61890144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.86083328 eV energy without entropy = 362.86948138 energy(sigma->0) = 362.86371598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3621843E+03 (-0.3495815E+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 = 1029.11995833 -Hartree energ DENC = -2828.23708517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88069168 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00768167 eigenvalues EBANDS = -632.81951779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.67654671 eV energy without entropy = 0.66886504 energy(sigma->0) = 0.67398615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9580096E+02 (-0.9545923E+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 = 1029.11995833 -Hartree energ DENC = -2828.23708517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88069168 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01879807 eigenvalues EBANDS = -728.63159002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.12440913 eV energy without entropy = -95.14320720 energy(sigma->0) = -95.13067515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4336713E+01 (-0.4327147E+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 = 1029.11995833 -Hartree energ DENC = -2828.23708517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88069168 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02954181 eigenvalues EBANDS = -732.97904715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.46112251 eV energy without entropy = -99.49066432 energy(sigma->0) = -99.47096978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8671548E-01 (-0.8668025E-01) number of electron 49.9999893 magnetization augmentation part 2.6546384 magnetization Broyden mixing: rms(total) = 0.21755E+01 rms(broyden)= 0.21743E+01 rms(prec ) = 0.26849E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2828.23708517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88069168 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02889868 eigenvalues EBANDS = -733.06511949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.54783799 eV energy without entropy = -99.57673667 energy(sigma->0) = -99.55747088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8365246E+01 (-0.3022571E+01) number of electron 49.9999913 magnetization augmentation part 2.0929705 magnetization Broyden mixing: rms(total) = 0.11385E+01 rms(broyden)= 0.11381E+01 rms(prec ) = 0.12716E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 1.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2929.31980342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47274055 PAW double counting = 3044.14263802 -2982.49175668 entropy T*S EENTRO = 0.02722995 eigenvalues EBANDS = -628.76874962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18259168 eV energy without entropy = -91.20982163 energy(sigma->0) = -91.19166833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7658825E+00 (-0.1794107E+00) number of electron 49.9999916 magnetization augmentation part 2.0076727 magnetization Broyden mixing: rms(total) = 0.47641E+00 rms(broyden)= 0.47634E+00 rms(prec ) = 0.58406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 1.1490 1.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2954.52405310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.45279864 PAW double counting = 4565.33587895 -4503.76525362 entropy T*S EENTRO = 0.02569576 eigenvalues EBANDS = -604.69688533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41670917 eV energy without entropy = -90.44240493 energy(sigma->0) = -90.42527442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3726632E+00 (-0.5369513E-01) number of electron 49.9999914 magnetization augmentation part 2.0314781 magnetization Broyden mixing: rms(total) = 0.16704E+00 rms(broyden)= 0.16702E+00 rms(prec ) = 0.23138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 2.1964 1.0967 1.0967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2969.47982284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.63703771 PAW double counting = 5219.92407152 -5158.34584680 entropy T*S EENTRO = 0.02382741 eigenvalues EBANDS = -590.55842248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04404595 eV energy without entropy = -90.06787337 energy(sigma->0) = -90.05198842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9234969E-01 (-0.1279090E-01) number of electron 49.9999914 magnetization augmentation part 2.0335481 magnetization Broyden mixing: rms(total) = 0.42606E-01 rms(broyden)= 0.42586E-01 rms(prec ) = 0.88474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.4177 1.0952 1.0952 1.5177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2985.99205075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.65572889 PAW double counting = 5505.03868184 -5443.51571619 entropy T*S EENTRO = 0.02351688 eigenvalues EBANDS = -574.91696646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.95169627 eV energy without entropy = -89.97521315 energy(sigma->0) = -89.95953523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8560695E-02 (-0.5239780E-02) number of electron 49.9999915 magnetization augmentation part 2.0228281 magnetization Broyden mixing: rms(total) = 0.33513E-01 rms(broyden)= 0.33498E-01 rms(prec ) = 0.57049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 2.2676 2.2676 0.9294 1.1218 1.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2995.40557061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03443317 PAW double counting = 5536.93492767 -5475.42575037 entropy T*S EENTRO = 0.02349361 eigenvalues EBANDS = -565.85977857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.94313557 eV energy without entropy = -89.96662918 energy(sigma->0) = -89.95096677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3896827E-02 (-0.8823675E-03) number of electron 49.9999915 magnetization augmentation part 2.0268149 magnetization Broyden mixing: rms(total) = 0.11628E-01 rms(broyden)= 0.11624E-01 rms(prec ) = 0.32365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5517 2.6432 2.1559 1.0203 1.1153 1.1878 1.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2996.10165106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94659567 PAW double counting = 5470.75713163 -5409.20915929 entropy T*S EENTRO = 0.02386322 eigenvalues EBANDS = -565.11892209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.94703240 eV energy without entropy = -89.97089562 energy(sigma->0) = -89.95498680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2573493E-02 (-0.6499656E-03) number of electron 49.9999915 magnetization augmentation part 2.0301191 magnetization Broyden mixing: rms(total) = 0.14741E-01 rms(broyden)= 0.14735E-01 rms(prec ) = 0.25478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 2.7025 2.7025 1.1511 1.1511 0.9914 1.0317 1.0317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -2998.90182459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02591920 PAW double counting = 5471.59322752 -5410.03341391 entropy T*S EENTRO = 0.02383998 eigenvalues EBANDS = -562.41246362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.94960589 eV energy without entropy = -89.97344588 energy(sigma->0) = -89.95755255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2683685E-02 (-0.2431500E-03) number of electron 49.9999915 magnetization augmentation part 2.0270510 magnetization Broyden mixing: rms(total) = 0.81922E-02 rms(broyden)= 0.81886E-02 rms(prec ) = 0.15416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6911 3.6991 2.4836 2.1940 0.9458 1.0673 1.0673 1.0360 1.0360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3000.25434869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03747212 PAW double counting = 5462.31122631 -5400.75107508 entropy T*S EENTRO = 0.02362350 eigenvalues EBANDS = -561.07429727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.95228958 eV energy without entropy = -89.97591308 energy(sigma->0) = -89.96016408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3289884E-02 (-0.1331186E-03) number of electron 49.9999915 magnetization augmentation part 2.0258274 magnetization Broyden mixing: rms(total) = 0.73602E-02 rms(broyden)= 0.73584E-02 rms(prec ) = 0.10679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 4.2891 2.4557 2.4557 1.1519 1.1519 1.0835 0.8919 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3001.84943695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08019661 PAW double counting = 5474.71709576 -5413.15620402 entropy T*S EENTRO = 0.02348698 eigenvalues EBANDS = -559.52582736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.95557946 eV energy without entropy = -89.97906644 energy(sigma->0) = -89.96340846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2630559E-02 (-0.4138235E-04) number of electron 49.9999915 magnetization augmentation part 2.0256667 magnetization Broyden mixing: rms(total) = 0.43641E-02 rms(broyden)= 0.43633E-02 rms(prec ) = 0.64502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8603 5.6599 2.7051 2.3594 1.7113 1.0390 1.0390 1.1011 1.1011 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.28330432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08575350 PAW double counting = 5474.35531439 -5412.79611651 entropy T*S EENTRO = 0.02353280 eigenvalues EBANDS = -559.09849941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.95821002 eV energy without entropy = -89.98174282 energy(sigma->0) = -89.96605429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.1533920E-02 (-0.7311815E-04) number of electron 49.9999915 magnetization augmentation part 2.0276376 magnetization Broyden mixing: rms(total) = 0.39096E-02 rms(broyden)= 0.39058E-02 rms(prec ) = 0.52115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 6.0569 2.8954 2.5851 1.7567 1.0332 1.0332 1.1458 1.1458 1.0158 1.0158 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.12879456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06545952 PAW double counting = 5467.75172378 -5406.18854972 entropy T*S EENTRO = 0.02356584 eigenvalues EBANDS = -559.23825834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.95974394 eV energy without entropy = -89.98330979 energy(sigma->0) = -89.96759922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.7166876E-03 (-0.1967866E-04) number of electron 49.9999915 magnetization augmentation part 2.0270495 magnetization Broyden mixing: rms(total) = 0.15702E-02 rms(broyden)= 0.15691E-02 rms(prec ) = 0.20168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8943 6.4812 2.9889 2.3270 2.3270 1.0713 1.0713 1.1680 1.1680 1.2512 1.0388 0.9867 0.8521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.23644745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06925291 PAW double counting = 5470.99467086 -5409.43317356 entropy T*S EENTRO = 0.02351131 eigenvalues EBANDS = -559.13338422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96046063 eV energy without entropy = -89.98397194 energy(sigma->0) = -89.96829773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3443340E-03 (-0.7083661E-05) number of electron 49.9999915 magnetization augmentation part 2.0270612 magnetization Broyden mixing: rms(total) = 0.83382E-03 rms(broyden)= 0.83315E-03 rms(prec ) = 0.11179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9757 7.2344 3.8267 2.5784 2.3056 1.6235 1.0477 1.0477 1.0711 1.0711 1.0376 1.0376 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.16355997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06496806 PAW double counting = 5470.91916946 -5409.35724578 entropy T*S EENTRO = 0.02348939 eigenvalues EBANDS = -559.20273565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96080496 eV energy without entropy = -89.98429435 energy(sigma->0) = -89.96863476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1303254E-03 (-0.8501124E-06) number of electron 49.9999915 magnetization augmentation part 2.0269986 magnetization Broyden mixing: rms(total) = 0.58007E-03 rms(broyden)= 0.58003E-03 rms(prec ) = 0.77106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9893 7.5680 4.0640 2.5946 2.2999 1.6309 1.0958 1.0958 1.2281 1.2281 1.1221 1.1221 1.0218 0.8893 0.8893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.17614796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06575487 PAW double counting = 5472.09778397 -5410.53607928 entropy T*S EENTRO = 0.02348996 eigenvalues EBANDS = -559.19084636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96093529 eV energy without entropy = -89.98442525 energy(sigma->0) = -89.96876528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7364643E-04 (-0.1130093E-05) number of electron 49.9999915 magnetization augmentation part 2.0269439 magnetization Broyden mixing: rms(total) = 0.18035E-03 rms(broyden)= 0.17990E-03 rms(prec ) = 0.27812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9965 7.7633 4.3604 2.6153 2.6153 1.8823 1.5058 1.0852 1.0852 1.0713 1.0713 1.0812 1.0812 0.9232 0.9032 0.9032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.16882259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06563895 PAW double counting = 5472.10314646 -5410.54141656 entropy T*S EENTRO = 0.02350699 eigenvalues EBANDS = -559.19817171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96100893 eV energy without entropy = -89.98451593 energy(sigma->0) = -89.96884460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2927384E-04 (-0.4951005E-06) number of electron 49.9999915 magnetization augmentation part 2.0269549 magnetization Broyden mixing: rms(total) = 0.27678E-03 rms(broyden)= 0.27670E-03 rms(prec ) = 0.34521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9863 7.8552 4.5210 2.7246 2.5076 2.0415 1.7187 1.1681 1.1681 1.0626 1.0626 1.1128 1.1128 0.9633 0.9633 0.8992 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.16350812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06553541 PAW double counting = 5472.08947774 -5410.52773542 entropy T*S EENTRO = 0.02350327 eigenvalues EBANDS = -559.20342061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96103821 eV energy without entropy = -89.98454147 energy(sigma->0) = -89.96887263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5354719E-05 (-0.1293291E-06) number of electron 49.9999915 magnetization augmentation part 2.0269549 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1029.11995833 -Hartree energ DENC = -3002.16104264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06537225 PAW double counting = 5471.98501712 -5410.42323661 entropy T*S EENTRO = 0.02349570 eigenvalues EBANDS = -559.20575890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.96104356 eV energy without entropy = -89.98453926 energy(sigma->0) = -89.96887546 -------------------------------------------------------------------------------------------------------- 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 -79.5592 2 -79.5911 3 -79.5699 4 -79.6220 5 -93.0846 6 -93.1861 7 -93.0586 8 -92.9699 9 -39.5533 10 -39.5687 11 -39.7086 12 -39.5598 13 -39.4958 14 -39.5839 15 -39.9432 16 -39.5225 17 -39.9299 18 -43.7893 E-fermi : -5.6434 XC(G=0): -2.6304 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1934 2.00000 2 -23.8716 2.00000 3 -23.5065 2.00000 4 -23.1939 2.00000 5 -13.9051 2.00000 6 -13.3244 2.00000 7 -12.4517 2.00000 8 -11.3215 2.00000 9 -10.6052 2.00000 10 -9.8211 2.00000 11 -9.5441 2.00000 12 -9.1678 2.00000 13 -8.8226 2.00000 14 -8.6490 2.00000 15 -8.4342 2.00000 16 -8.0927 2.00000 17 -7.7623 2.00000 18 -7.6108 2.00000 19 -7.2272 2.00000 20 -6.9404 2.00000 21 -6.7874 2.00000 22 -6.4269 2.00000 23 -6.1837 2.00090 24 -5.9526 2.05112 25 -5.7925 1.94975 26 -0.1033 0.00000 27 -0.0631 0.00000 28 0.3932 0.00000 29 0.5351 0.00000 30 0.9543 0.00000 31 1.2095 0.00000 32 1.3584 0.00000 33 1.4228 0.00000 34 1.5679 0.00000 35 1.6500 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1938 2.00000 2 -23.8721 2.00000 3 -23.5070 2.00000 4 -23.1944 2.00000 5 -13.9053 2.00000 6 -13.3247 2.00000 7 -12.4522 2.00000 8 -11.3219 2.00000 9 -10.6046 2.00000 10 -9.8216 2.00000 11 -9.5437 2.00000 12 -9.1708 2.00000 13 -8.8226 2.00000 14 -8.6498 2.00000 15 -8.4337 2.00000 16 -8.0922 2.00000 17 -7.7631 2.00000 18 -7.6114 2.00000 19 -7.2280 2.00000 20 -6.9416 2.00000 21 -6.7890 2.00000 22 -6.4293 2.00000 23 -6.1841 2.00089 24 -5.9501 2.05223 25 -5.7979 1.96549 26 -0.0960 0.00000 27 0.1260 0.00000 28 0.3982 0.00000 29 0.6331 0.00000 30 0.8019 0.00000 31 1.0195 0.00000 32 1.2613 0.00000 33 1.3084 0.00000 34 1.4664 0.00000 35 1.6183 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.9610435628 eV energy without entropy= -89.9845392632 energy(sigma->0) = -89.96887546 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.240 2.956 0.005 4.201 2 1.232 2.963 0.004 4.199 3 1.232 2.975 0.004 4.212 4 1.250 2.934 0.011 4.195 5 0.669 0.945 0.300 1.914 6 0.668 0.935 0.292 1.894 7 0.673 0.946 0.289 1.908 8 0.682 0.953 0.198 1.833 9 0.151 0.001 0.000 0.151 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.151 12 0.149 0.001 0.000 0.150 13 0.151 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.150 16 0.146 0.001 0.000 0.146 17 0.154 0.001 0.000 0.155 18 0.149 0.005 0.000 0.155 -------------------------------------------------- tot 9.15 15.62 1.10 25.87 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.951 User time (sec): 158.707 System time (sec): 1.244 Elapsed time (sec): 160.269 Maximum memory used (kb): 889280. Average memory used (kb): N/A Minor page faults: 113661 Major page faults: 0 Voluntary context switches: 4844