vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:55:25 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 0.470 0.220 0.492- 5 1.63 6 1.64 2 0.562 0.454 0.393- 6 1.65 8 1.69 3 0.328 0.359 0.675- 7 1.63 5 1.68 4 0.362 0.599 0.544- 8 1.69 7 1.71 5 0.335 0.220 0.582- 9 1.47 10 1.48 1 1.63 3 1.68 6 0.604 0.302 0.442- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.291 0.518 0.677- 14 1.52 13 1.53 3 1.63 4 1.71 8 0.500 0.602 0.446- 17 1.49 16 1.58 2 1.69 4 1.69 9 0.339 0.109 0.678- 5 1.47 10 0.217 0.216 0.492- 5 1.48 11 0.661 0.230 0.326- 6 1.48 12 0.701 0.313 0.555- 6 1.49 13 0.138 0.525 0.678- 7 1.53 14 0.345 0.565 0.811- 7 1.52 15 0.328 0.853 0.417- 18 0.69 16 0.510 0.681 0.309- 8 1.58 17 0.602 0.670 0.530- 8 1.49 18 0.315 0.838 0.484- 15 0.69 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) 0.470454010 0.219991740 0.491818690 0.562126840 0.453831740 0.392815530 0.328082580 0.359167930 0.675232030 0.362360960 0.598652070 0.544173250 0.334792080 0.219707050 0.581552610 0.603924760 0.302358620 0.442449530 0.291227360 0.517516020 0.677255310 0.499886720 0.601780750 0.445678160 0.338945140 0.108537970 0.677815440 0.217247060 0.215808490 0.491586990 0.661355840 0.229912710 0.326396510 0.700881380 0.313245420 0.555295870 0.138294780 0.524586350 0.677594330 0.345155470 0.565458760 0.811424390 0.327909080 0.852563450 0.417213720 0.510493820 0.681256110 0.309202790 0.602273150 0.670126550 0.529952150 0.314675110 0.838016230 0.483600720 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) 0.47045401 0.21999174 0.49181869 0.56212684 0.45383174 0.39281553 0.32808258 0.35916793 0.67523203 0.36236096 0.59865207 0.54417325 0.33479208 0.21970705 0.58155261 0.60392476 0.30235862 0.44244953 0.29122736 0.51751602 0.67725531 0.49988672 0.60178075 0.44567816 0.33894514 0.10853797 0.67781544 0.21724706 0.21580849 0.49158699 0.66135584 0.22991271 0.32639651 0.70088138 0.31324542 0.55529587 0.13829478 0.52458635 0.67759433 0.34515547 0.56545876 0.81142439 0.32790908 0.85256345 0.41721372 0.51049382 0.68125611 0.30920279 0.60227315 0.67012655 0.52995215 0.31467511 0.83801623 0.48360072 position of ions in cartesian coordinates (Angst): 4.70454010 2.19991740 4.91818690 5.62126840 4.53831740 3.92815530 3.28082580 3.59167930 6.75232030 3.62360960 5.98652070 5.44173250 3.34792080 2.19707050 5.81552610 6.03924760 3.02358620 4.42449530 2.91227360 5.17516020 6.77255310 4.99886720 6.01780750 4.45678160 3.38945140 1.08537970 6.77815440 2.17247060 2.15808490 4.91586990 6.61355840 2.29912710 3.26396510 7.00881380 3.13245420 5.55295870 1.38294780 5.24586350 6.77594330 3.45155470 5.65458760 8.11424390 3.27909080 8.52563450 4.17213720 5.10493820 6.81256110 3.09202790 6.02273150 6.70126550 5.29952150 3.14675110 8.38016230 4.83600720 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4063 (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) : 0.3688455E+03 (-0.1425453E+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 = 1022.23911700 -Hartree energ DENC = -2821.19628445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69474584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01406180 eigenvalues EBANDS = -264.63100530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.84545288 eV energy without entropy = 368.83139108 energy(sigma->0) = 368.84076561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3665455E+03 (-0.3543117E+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 = 1022.23911700 -Hartree energ DENC = -2821.19628445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69474584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00362302 eigenvalues EBANDS = -631.16602620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.29999320 eV energy without entropy = 2.29637018 energy(sigma->0) = 2.29878553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9844073E+02 (-0.9809532E+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 = 1022.23911700 -Hartree energ DENC = -2821.19628445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69474584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01270064 eigenvalues EBANDS = -729.61583194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.14073492 eV energy without entropy = -96.15343556 energy(sigma->0) = -96.14496847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4313513E+01 (-0.4300604E+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 = 1022.23911700 -Hartree energ DENC = -2821.19628445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69474584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01230682 eigenvalues EBANDS = -733.92895080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.45424760 eV energy without entropy = -100.46655442 energy(sigma->0) = -100.45834987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8721424E-01 (-0.8716517E-01) number of electron 50.0000080 magnetization augmentation part 2.6888826 magnetization Broyden mixing: rms(total) = 0.22157E+01 rms(broyden)= 0.22148E+01 rms(prec ) = 0.27278E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2821.19628445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.69474584 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01226592 eigenvalues EBANDS = -734.01612415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.54146184 eV energy without entropy = -100.55372776 energy(sigma->0) = -100.54555048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8598168E+01 (-0.3079572E+01) number of electron 50.0000069 magnetization augmentation part 2.1074127 magnetization Broyden mixing: rms(total) = 0.11589E+01 rms(broyden)= 0.11586E+01 rms(prec ) = 0.12933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 1.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2921.38234711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.46665365 PAW double counting = 3057.94918638 -2996.26625096 entropy T*S EENTRO = 0.01215278 eigenvalues EBANDS = -630.59695647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.94329353 eV energy without entropy = -91.95544631 energy(sigma->0) = -91.94734445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8479654E+00 (-0.1735322E+00) number of electron 50.0000068 magnetization augmentation part 2.0265787 magnetization Broyden mixing: rms(total) = 0.47669E+00 rms(broyden)= 0.47663E+00 rms(prec ) = 0.58234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 1.1050 1.4194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2945.06436799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.48574393 PAW double counting = 4596.22771170 -4534.61429770 entropy T*S EENTRO = 0.01223858 eigenvalues EBANDS = -608.01662479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09532808 eV energy without entropy = -91.10756666 energy(sigma->0) = -91.09940761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3731060E+00 (-0.6158004E-01) number of electron 50.0000068 magnetization augmentation part 2.0476284 magnetization Broyden mixing: rms(total) = 0.16499E+00 rms(broyden)= 0.16497E+00 rms(prec ) = 0.22393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 2.1531 1.1059 1.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2960.18464757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.77499796 PAW double counting = 5287.64946359 -5226.03264640 entropy T*S EENTRO = 0.01195838 eigenvalues EBANDS = -593.81561622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72222207 eV energy without entropy = -90.73418045 energy(sigma->0) = -90.72620820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8081766E-01 (-0.1277703E-01) number of electron 50.0000068 magnetization augmentation part 2.0451228 magnetization Broyden mixing: rms(total) = 0.46018E-01 rms(broyden)= 0.45994E-01 rms(prec ) = 0.86794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 2.3758 1.0636 1.0636 1.5361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2975.78104912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.76621245 PAW double counting = 5537.83139159 -5476.27281148 entropy T*S EENTRO = 0.01185275 eigenvalues EBANDS = -579.07126880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64140441 eV energy without entropy = -90.65325715 energy(sigma->0) = -90.64535532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8859131E-02 (-0.2710244E-02) number of electron 50.0000068 magnetization augmentation part 2.0391765 magnetization Broyden mixing: rms(total) = 0.26573E-01 rms(broyden)= 0.26565E-01 rms(prec ) = 0.53447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 2.4597 2.4597 0.9830 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2983.45318587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08098938 PAW double counting = 5552.11417822 -5490.56214883 entropy T*S EENTRO = 0.01187895 eigenvalues EBANDS = -571.69852531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63254528 eV energy without entropy = -90.64442422 energy(sigma->0) = -90.63650493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4314667E-02 (-0.1170568E-02) number of electron 50.0000068 magnetization augmentation part 2.0454041 magnetization Broyden mixing: rms(total) = 0.17719E-01 rms(broyden)= 0.17710E-01 rms(prec ) = 0.32969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 2.5222 2.2445 1.0352 1.0352 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2986.53910494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07466875 PAW double counting = 5481.54183730 -5419.95375105 entropy T*S EENTRO = 0.01192202 eigenvalues EBANDS = -568.64670022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63685994 eV energy without entropy = -90.64878196 energy(sigma->0) = -90.64083395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1214209E-02 (-0.3102371E-03) number of electron 50.0000068 magnetization augmentation part 2.0412961 magnetization Broyden mixing: rms(total) = 0.94701E-02 rms(broyden)= 0.94661E-02 rms(prec ) = 0.22833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 2.7757 2.5368 1.3855 1.3855 0.9378 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2988.42382369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16028665 PAW double counting = 5505.38256440 -5443.80141278 entropy T*S EENTRO = 0.01186231 eigenvalues EBANDS = -566.84181924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63807415 eV energy without entropy = -90.64993646 energy(sigma->0) = -90.64202826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.4683520E-02 (-0.3508847E-03) number of electron 50.0000068 magnetization augmentation part 2.0434121 magnetization Broyden mixing: rms(total) = 0.92094E-02 rms(broyden)= 0.92038E-02 rms(prec ) = 0.14873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6454 3.5067 2.2848 2.2848 0.9371 1.1137 1.1137 0.9613 0.9613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2990.34199606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16771913 PAW double counting = 5491.90068498 -5430.30292114 entropy T*S EENTRO = 0.01181198 eigenvalues EBANDS = -564.95232475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64275767 eV energy without entropy = -90.65456965 energy(sigma->0) = -90.64669500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1633022E-02 (-0.7721351E-04) number of electron 50.0000068 magnetization augmentation part 2.0416645 magnetization Broyden mixing: rms(total) = 0.46009E-02 rms(broyden)= 0.45994E-02 rms(prec ) = 0.84850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6839 4.1560 2.6217 2.1192 1.1241 1.1241 1.0961 1.0961 0.9086 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.30800122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19504574 PAW double counting = 5498.64306501 -5437.04985536 entropy T*S EENTRO = 0.01182989 eigenvalues EBANDS = -564.01074295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64439069 eV energy without entropy = -90.65622058 energy(sigma->0) = -90.64833399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.2691634E-02 (-0.1084509E-03) number of electron 50.0000068 magnetization augmentation part 2.0415036 magnetization Broyden mixing: rms(total) = 0.48095E-02 rms(broyden)= 0.48045E-02 rms(prec ) = 0.70543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8020 5.4394 2.7000 2.2539 1.5475 1.0535 1.0535 1.0748 1.0748 0.9115 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.62631433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18745515 PAW double counting = 5495.47832182 -5433.88564607 entropy T*S EENTRO = 0.01185509 eigenvalues EBANDS = -563.68702218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64708233 eV energy without entropy = -90.65893742 energy(sigma->0) = -90.65103402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.1419080E-02 (-0.2728595E-04) number of electron 50.0000068 magnetization augmentation part 2.0415207 magnetization Broyden mixing: rms(total) = 0.21502E-02 rms(broyden)= 0.21494E-02 rms(prec ) = 0.33693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8064 5.9848 2.6997 2.3000 1.8032 1.0301 1.0301 1.0892 1.0892 0.9204 0.9620 0.9620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.77985416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18792665 PAW double counting = 5497.89373464 -5436.30071831 entropy T*S EENTRO = 0.01183848 eigenvalues EBANDS = -563.53569690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64850141 eV energy without entropy = -90.66033989 energy(sigma->0) = -90.65244757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8003335E-03 (-0.1364036E-04) number of electron 50.0000068 magnetization augmentation part 2.0417785 magnetization Broyden mixing: rms(total) = 0.80562E-03 rms(broyden)= 0.80347E-03 rms(prec ) = 0.17158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8997 6.8428 2.9908 2.5154 2.1091 1.0403 1.0403 1.1193 1.1193 1.0361 1.0361 0.9106 1.0368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.77487322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18434117 PAW double counting = 5497.40894916 -5435.81567512 entropy T*S EENTRO = 0.01183518 eigenvalues EBANDS = -563.53814710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64930174 eV energy without entropy = -90.66113692 energy(sigma->0) = -90.65324680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.5945387E-03 (-0.5132422E-05) number of electron 50.0000068 magnetization augmentation part 2.0418745 magnetization Broyden mixing: rms(total) = 0.78757E-03 rms(broyden)= 0.78729E-03 rms(prec ) = 0.11527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9445 7.1216 3.5570 2.5889 2.2351 1.5968 1.0297 1.0297 1.0760 1.0760 0.9232 0.9232 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.73952746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18124440 PAW double counting = 5497.55206319 -5435.95863780 entropy T*S EENTRO = 0.01183500 eigenvalues EBANDS = -563.57114181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.64989628 eV energy without entropy = -90.66173128 energy(sigma->0) = -90.65384128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.1896901E-03 (-0.1339648E-05) number of electron 50.0000068 magnetization augmentation part 2.0418554 magnetization Broyden mixing: rms(total) = 0.38134E-03 rms(broyden)= 0.38127E-03 rms(prec ) = 0.53927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9954 7.5524 4.1457 2.5985 2.3792 1.8727 1.0446 1.0446 1.1381 1.1381 1.0654 1.0654 0.9271 0.9820 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.72691390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18059665 PAW double counting = 5497.64532260 -5436.05194137 entropy T*S EENTRO = 0.01183753 eigenvalues EBANDS = -563.58325566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65008597 eV energy without entropy = -90.66192350 energy(sigma->0) = -90.65403181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.6806518E-04 (-0.1078815E-05) number of electron 50.0000068 magnetization augmentation part 2.0417913 magnetization Broyden mixing: rms(total) = 0.22600E-03 rms(broyden)= 0.22574E-03 rms(prec ) = 0.31542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9958 7.6697 4.3703 2.5416 2.4285 1.7343 1.0347 1.0347 1.3218 1.3218 1.4686 1.0843 1.0843 0.9260 0.9584 0.9584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.72301575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18084050 PAW double counting = 5497.75611042 -5436.16279166 entropy T*S EENTRO = 0.01183813 eigenvalues EBANDS = -563.58740386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65015403 eV energy without entropy = -90.66199217 energy(sigma->0) = -90.65410008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.2546810E-04 (-0.2862336E-06) number of electron 50.0000068 magnetization augmentation part 2.0417952 magnetization Broyden mixing: rms(total) = 0.65217E-04 rms(broyden)= 0.65178E-04 rms(prec ) = 0.11237E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0405 7.9057 4.8172 2.7311 2.7311 1.9481 1.9481 1.0406 1.0406 1.2353 1.2353 1.0835 1.0835 0.9916 0.9916 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.72013891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18071574 PAW double counting = 5497.47472261 -5435.88139016 entropy T*S EENTRO = 0.01183703 eigenvalues EBANDS = -563.59019399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65017950 eV energy without entropy = -90.66201653 energy(sigma->0) = -90.65412518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 438 total energy-change (2. order) :-0.8523533E-05 (-0.1883212E-06) number of electron 50.0000068 magnetization augmentation part 2.0417952 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.23911700 -Hartree energ DENC = -2991.72238818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18082855 PAW double counting = 5497.40217790 -5435.80889438 entropy T*S EENTRO = 0.01183726 eigenvalues EBANDS = -563.58801738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65018803 eV energy without entropy = -90.66202529 energy(sigma->0) = -90.65413378 -------------------------------------------------------------------------------------------------------- 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 -79.7783 2 -79.6324 3 -79.6608 4 -79.7645 5 -93.2149 6 -93.1430 7 -93.3845 8 -93.4388 9 -39.8299 10 -39.8330 11 -39.7252 12 -39.6535 13 -39.6560 14 -39.6129 15 -40.8362 16 -39.4467 17 -39.3931 18 -40.8574 E-fermi : -5.5856 XC(G=0): -2.6149 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2210 2.00000 2 -23.7146 2.00000 3 -23.6010 2.00000 4 -23.1476 2.00000 5 -14.1870 2.00000 6 -12.9766 2.00000 7 -12.9419 2.00000 8 -10.9889 2.00000 9 -10.2763 2.00000 10 -9.6983 2.00000 11 -9.5473 2.00000 12 -9.2549 2.00000 13 -9.0834 2.00000 14 -8.9051 2.00000 15 -8.6847 2.00000 16 -8.3391 2.00000 17 -8.0259 2.00000 18 -7.7586 2.00000 19 -7.5499 2.00000 20 -7.1303 2.00000 21 -6.8366 2.00000 22 -6.8068 2.00000 23 -6.1889 2.00017 24 -6.1653 2.00033 25 -5.7505 1.99210 26 -0.1066 0.00000 27 0.1530 0.00000 28 0.4249 0.00000 29 0.5465 0.00000 30 0.6281 0.00000 31 1.2224 0.00000 32 1.4165 0.00000 33 1.4454 0.00000 34 1.5408 0.00000 35 1.6972 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2215 2.00000 2 -23.7150 2.00000 3 -23.6015 2.00000 4 -23.1482 2.00000 5 -14.1872 2.00000 6 -12.9771 2.00000 7 -12.9421 2.00000 8 -10.9894 2.00000 9 -10.2744 2.00000 10 -9.6995 2.00000 11 -9.5490 2.00000 12 -9.2554 2.00000 13 -9.0843 2.00000 14 -8.9054 2.00000 15 -8.6842 2.00000 16 -8.3400 2.00000 17 -8.0262 2.00000 18 -7.7596 2.00000 19 -7.5508 2.00000 20 -7.1317 2.00000 21 -6.8377 2.00000 22 -6.8080 2.00000 23 -6.1896 2.00017 24 -6.1621 2.00036 25 -5.7564 2.00524 26 -0.1057 0.00000 27 0.2963 0.00000 28 0.4481 0.00000 29 0.5797 0.00000 30 0.6608 0.00000 31 0.8847 0.00000 32 1.2981 0.00000 33 1.5285 0.00000 34 1.5691 0.00000 35 1.7289 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 ----------------------------------------------------------------------------------------------- -.335E+02 0.183E+03 0.591E+02 0.351E+02 -.199E+03 -.679E+02 -.133E+01 0.155E+02 0.860E+01 -.807E-04 -.272E-03 -.742E-04 -.110E+03 -.466E+02 0.165E+03 0.114E+03 0.505E+02 -.185E+03 -.445E+01 -.320E+01 0.208E+02 0.101E-03 0.277E-03 0.121E-03 0.627E+02 0.581E+02 -.179E+03 -.565E+02 -.655E+02 0.196E+03 -.603E+01 0.631E+01 -.178E+02 -.211E-03 0.168E-03 0.154E-03 0.899E+02 -.153E+03 0.103E+02 -.102E+03 0.167E+03 -.143E+02 0.119E+02 -.146E+02 0.396E+01 0.291E-03 0.140E-03 0.167E-03 0.116E+03 0.136E+03 -.240E+02 -.118E+03 -.139E+03 0.239E+02 0.196E+01 0.356E+01 0.769E+00 0.267E-03 -.498E-03 -.466E-03 -.167E+03 0.765E+02 0.359E+02 0.171E+03 -.771E+02 -.358E+02 -.331E+01 0.760E+00 -.137E+00 -.229E-03 -.426E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.6501880261 eV energy without entropy= -90.6620252892 energy(sigma->0) = -90.65413378 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.983 0.005 4.222 2 1.240 2.946 0.005 4.191 3 1.238 2.965 0.005 4.208 4 1.236 2.924 0.004 4.164 5 0.674 0.954 0.299 1.927 6 0.673 0.955 0.303 1.930 7 0.667 0.914 0.280 1.861 8 0.660 0.890 0.261 1.811 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.146 0.001 0.000 0.147 14 0.147 0.001 0.000 0.148 15 0.170 0.002 0.000 0.172 16 0.140 0.000 0.000 0.141 17 0.152 0.001 0.000 0.153 18 0.169 0.002 0.000 0.171 -------------------------------------------------- tot 9.16 15.54 1.16 25.86 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): 160.849 User time (sec): 160.061 System time (sec): 0.788 Elapsed time (sec): 160.997 Maximum memory used (kb): 889048. Average memory used (kb): N/A Minor page faults: 162155 Major page faults: 0 Voluntary context switches: 2446