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 08:24:27 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 0.457 0.268 0.488- 6 1.63 5 1.64 2 0.538 0.494 0.368- 6 1.64 8 1.65 3 0.303 0.355 0.694- 5 1.63 7 1.65 4 0.306 0.622 0.633- 18 0.98 7 1.66 5 0.324 0.241 0.579- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.586 0.350 0.430- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.253 0.506 0.738- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.565 0.657 0.363- 17 1.49 15 1.49 16 1.50 2 1.65 9 0.342 0.111 0.649- 5 1.49 10 0.205 0.239 0.488- 5 1.49 11 0.644 0.269 0.319- 6 1.49 12 0.683 0.374 0.541- 6 1.49 13 0.104 0.503 0.746- 7 1.49 14 0.317 0.540 0.867- 7 1.48 15 0.434 0.722 0.336- 8 1.49 16 0.662 0.688 0.254- 8 1.50 17 0.624 0.706 0.492- 8 1.49 18 0.264 0.629 0.545- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.457005500 0.267699060 0.487616500 0.537862040 0.494010370 0.368403960 0.303331720 0.354999490 0.694183660 0.305844540 0.622355180 0.633102280 0.323812680 0.240804650 0.579357440 0.586202040 0.349572310 0.429892990 0.252632320 0.505598840 0.738337580 0.564956330 0.656700480 0.363385000 0.341705930 0.110893000 0.649367370 0.205279450 0.238647030 0.488391700 0.644444320 0.269343200 0.318941920 0.682728010 0.373794780 0.541122710 0.103916960 0.503347790 0.745744850 0.316984870 0.539799260 0.867044310 0.433640100 0.722353150 0.335527240 0.662111410 0.688111960 0.253815780 0.623637110 0.705621830 0.491570940 0.263990820 0.628865680 0.545251360 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) 0.45700550 0.26769906 0.48761650 0.53786204 0.49401037 0.36840396 0.30333172 0.35499949 0.69418366 0.30584454 0.62235518 0.63310228 0.32381268 0.24080465 0.57935744 0.58620204 0.34957231 0.42989299 0.25263232 0.50559884 0.73833758 0.56495633 0.65670048 0.36338500 0.34170593 0.11089300 0.64936737 0.20527945 0.23864703 0.48839170 0.64444432 0.26934320 0.31894192 0.68272801 0.37379478 0.54112271 0.10391696 0.50334779 0.74574485 0.31698487 0.53979926 0.86704431 0.43364010 0.72235315 0.33552724 0.66211141 0.68811196 0.25381578 0.62363711 0.70562183 0.49157094 0.26399082 0.62886568 0.54525136 position of ions in cartesian coordinates (Angst): 4.57005500 2.67699060 4.87616500 5.37862040 4.94010370 3.68403960 3.03331720 3.54999490 6.94183660 3.05844540 6.22355180 6.33102280 3.23812680 2.40804650 5.79357440 5.86202040 3.49572310 4.29892990 2.52632320 5.05598840 7.38337580 5.64956330 6.56700480 3.63385000 3.41705930 1.10893000 6.49367370 2.05279450 2.38647030 4.88391700 6.44444320 2.69343200 3.18941920 6.82728010 3.73794780 5.41122710 1.03916960 5.03347790 7.45744850 3.16984870 5.39799260 8.67044310 4.33640100 7.22353150 3.35527240 6.62111410 6.88111960 2.53815780 6.23637110 7.05621830 4.91570940 2.63990820 6.28865680 5.45251360 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1340 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3628921E+03 (-0.1432133E+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 = 840.23725977 -Hartree energ DENC = -2635.31222219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76015080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01042287 eigenvalues EBANDS = -274.52831787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.89211137 eV energy without entropy = 362.88168850 energy(sigma->0) = 362.88863708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3623799E+03 (-0.3519098E+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 = 840.23725977 -Hartree energ DENC = -2635.31222219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76015080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145224 eigenvalues EBANDS = -636.89924672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.51221189 eV energy without entropy = 0.51075964 energy(sigma->0) = 0.51172781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9651279E+02 (-0.9621232E+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 = 840.23725977 -Hartree energ DENC = -2635.31222219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76015080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02209096 eigenvalues EBANDS = -733.43267687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.00057954 eV energy without entropy = -96.02267050 energy(sigma->0) = -96.00794319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4290889E+01 (-0.4281241E+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 = 840.23725977 -Hartree energ DENC = -2635.31222219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76015080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02657601 eigenvalues EBANDS = -737.72805106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29146869 eV energy without entropy = -100.31804469 energy(sigma->0) = -100.30032736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8464427E-01 (-0.8461745E-01) number of electron 49.9999895 magnetization augmentation part 2.6741191 magnetization Broyden mixing: rms(total) = 0.22226E+01 rms(broyden)= 0.22216E+01 rms(prec ) = 0.27352E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2635.31222219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76015080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02629262 eigenvalues EBANDS = -737.81241194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37611295 eV energy without entropy = -100.40240557 energy(sigma->0) = -100.38487716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8661008E+01 (-0.3132394E+01) number of electron 49.9999910 magnetization augmentation part 2.1096268 magnetization Broyden mixing: rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01 rms(prec ) = 0.13036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 1.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2738.84942622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53558377 PAW double counting = 3103.96161162 -3042.37863892 entropy T*S EENTRO = 0.02537206 eigenvalues EBANDS = -630.88201796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71510469 eV energy without entropy = -91.74047675 energy(sigma->0) = -91.72356204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8351955E+00 (-0.1792953E+00) number of electron 49.9999911 magnetization augmentation part 2.0238712 magnetization Broyden mixing: rms(total) = 0.48457E+00 rms(broyden)= 0.48450E+00 rms(prec ) = 0.59238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 1.1326 1.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2765.06065655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62335943 PAW double counting = 4721.12669407 -4659.65101841 entropy T*S EENTRO = 0.02445115 eigenvalues EBANDS = -605.81514981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87990914 eV energy without entropy = -90.90436029 energy(sigma->0) = -90.88805952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3916433E+00 (-0.5575688E-01) number of electron 49.9999911 magnetization augmentation part 2.0457135 magnetization Broyden mixing: rms(total) = 0.16933E+00 rms(broyden)= 0.16932E+00 rms(prec ) = 0.23188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.1968 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2780.36978947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88031888 PAW double counting = 5436.75109056 -5375.27923920 entropy T*S EENTRO = 0.02346526 eigenvalues EBANDS = -591.36652284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48826584 eV energy without entropy = -90.51173110 energy(sigma->0) = -90.49608759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9138079E-01 (-0.1337823E-01) number of electron 49.9999911 magnetization augmentation part 2.0492433 magnetization Broyden mixing: rms(total) = 0.43669E-01 rms(broyden)= 0.43647E-01 rms(prec ) = 0.88161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 2.3877 1.1055 1.1055 1.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2796.48274238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91490265 PAW double counting = 5742.01498351 -5680.59708192 entropy T*S EENTRO = 0.02310828 eigenvalues EBANDS = -576.14246615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39688505 eV energy without entropy = -90.41999332 energy(sigma->0) = -90.40458780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6132106E-02 (-0.5021479E-02) number of electron 49.9999911 magnetization augmentation part 2.0383583 magnetization Broyden mixing: rms(total) = 0.34029E-01 rms(broyden)= 0.34013E-01 rms(prec ) = 0.57942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 2.1885 2.1885 0.9089 1.1146 1.1146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2805.24052290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28845337 PAW double counting = 5777.79996180 -5716.39633550 entropy T*S EENTRO = 0.02249161 eigenvalues EBANDS = -567.73721229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39075294 eV energy without entropy = -90.41324455 energy(sigma->0) = -90.39825014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4160196E-02 (-0.8453566E-03) number of electron 49.9999911 magnetization augmentation part 2.0421776 magnetization Broyden mixing: rms(total) = 0.11990E-01 rms(broyden)= 0.11985E-01 rms(prec ) = 0.33485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 2.6562 2.1140 1.0560 1.0560 1.1602 1.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2805.85442415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21790165 PAW double counting = 5722.24467086 -5660.80605538 entropy T*S EENTRO = 0.02241043 eigenvalues EBANDS = -567.09182752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39491314 eV energy without entropy = -90.41732357 energy(sigma->0) = -90.40238328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3502964E-02 (-0.6078971E-03) number of electron 49.9999911 magnetization augmentation part 2.0446632 magnetization Broyden mixing: rms(total) = 0.12984E-01 rms(broyden)= 0.12978E-01 rms(prec ) = 0.24111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 2.7318 2.7318 1.1840 1.1840 0.9879 1.0479 1.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2808.70527941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30608473 PAW double counting = 5724.20555660 -5662.75626032 entropy T*S EENTRO = 0.02222598 eigenvalues EBANDS = -564.34315464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39841610 eV energy without entropy = -90.42064208 energy(sigma->0) = -90.40582476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3849857E-02 (-0.1759914E-03) number of electron 49.9999911 magnetization augmentation part 2.0434962 magnetization Broyden mixing: rms(total) = 0.88859E-02 rms(broyden)= 0.88839E-02 rms(prec ) = 0.15183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6599 3.4796 2.3671 2.2317 0.9385 1.0858 1.0858 1.0456 1.0456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2809.87310899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29881948 PAW double counting = 5705.19855714 -5643.74316076 entropy T*S EENTRO = 0.02204637 eigenvalues EBANDS = -563.17783017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40226596 eV energy without entropy = -90.42431233 energy(sigma->0) = -90.40961475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3115419E-02 (-0.1284634E-03) number of electron 49.9999911 magnetization augmentation part 2.0419523 magnetization Broyden mixing: rms(total) = 0.62776E-02 rms(broyden)= 0.62756E-02 rms(prec ) = 0.94982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7345 4.3833 2.4787 2.4787 1.1671 1.1671 1.0841 0.8938 0.9789 0.9789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.29235303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34674821 PAW double counting = 5722.92307474 -5661.46933826 entropy T*S EENTRO = 0.02189154 eigenvalues EBANDS = -561.80781553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40538138 eV energy without entropy = -90.42727292 energy(sigma->0) = -90.41267856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2210245E-02 (-0.3694036E-04) number of electron 49.9999911 magnetization augmentation part 2.0416499 magnetization Broyden mixing: rms(total) = 0.35625E-02 rms(broyden)= 0.35616E-02 rms(prec ) = 0.55978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8558 5.6309 2.6885 2.3276 1.6956 1.0465 1.0465 1.1125 1.1125 0.9489 0.9489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.68835116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35041448 PAW double counting = 5720.45233671 -5659.00001698 entropy T*S EENTRO = 0.02189095 eigenvalues EBANDS = -561.41627658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40759162 eV energy without entropy = -90.42948257 energy(sigma->0) = -90.41488860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1362436E-02 (-0.4712718E-04) number of electron 49.9999911 magnetization augmentation part 2.0431729 magnetization Broyden mixing: rms(total) = 0.28898E-02 rms(broyden)= 0.28870E-02 rms(prec ) = 0.41007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8966 5.9320 2.9157 2.5911 1.5781 1.5781 1.0634 1.0634 1.1326 1.1326 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.55141527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33291038 PAW double counting = 5714.67362871 -5653.21826275 entropy T*S EENTRO = 0.02190026 eigenvalues EBANDS = -561.54012635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40895406 eV energy without entropy = -90.43085431 energy(sigma->0) = -90.41625414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 823 total energy-change (2. order) :-0.8277978E-03 (-0.2067763E-04) number of electron 49.9999911 magnetization augmentation part 2.0425596 magnetization Broyden mixing: rms(total) = 0.12384E-02 rms(broyden)= 0.12369E-02 rms(prec ) = 0.16907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9119 6.3593 3.2146 2.3462 2.2835 1.6280 1.0576 1.0576 1.1375 1.1375 0.9961 0.9347 0.7901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.64687926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33593657 PAW double counting = 5719.00027843 -5657.54678060 entropy T*S EENTRO = 0.02185986 eigenvalues EBANDS = -561.44660782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40978186 eV energy without entropy = -90.43164171 energy(sigma->0) = -90.41706847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2258864E-03 (-0.4654364E-05) number of electron 49.9999911 magnetization augmentation part 2.0425038 magnetization Broyden mixing: rms(total) = 0.10771E-02 rms(broyden)= 0.10768E-02 rms(prec ) = 0.14259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9542 7.0704 3.7656 2.5981 2.2207 1.5498 1.0552 1.0552 1.1087 1.1087 0.9234 0.9234 1.0128 1.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.60023174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33270857 PAW double counting = 5718.34255275 -5656.88876681 entropy T*S EENTRO = 0.02184762 eigenvalues EBANDS = -561.49052909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41000774 eV energy without entropy = -90.43185536 energy(sigma->0) = -90.41729028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8050371E-04 (-0.1198040E-05) number of electron 49.9999911 magnetization augmentation part 2.0425890 magnetization Broyden mixing: rms(total) = 0.41229E-03 rms(broyden)= 0.41210E-03 rms(prec ) = 0.59742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9848 7.2682 4.1221 2.5469 2.2218 1.5449 1.5449 1.0664 1.0664 1.1956 1.1956 1.1803 1.0673 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.58730676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33216599 PAW double counting = 5718.38452291 -5656.93052523 entropy T*S EENTRO = 0.02185447 eigenvalues EBANDS = -561.50321059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41008825 eV energy without entropy = -90.43194271 energy(sigma->0) = -90.41737307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.7962977E-04 (-0.2223563E-05) number of electron 49.9999911 magnetization augmentation part 2.0427605 magnetization Broyden mixing: rms(total) = 0.57619E-03 rms(broyden)= 0.57564E-03 rms(prec ) = 0.73350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0127 7.6129 4.6412 2.6945 2.6945 1.8688 1.5949 1.0659 1.0659 1.1174 1.1174 1.0551 1.0551 0.9139 0.9139 0.7787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.56525887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33114138 PAW double counting = 5717.92719347 -5656.47285917 entropy T*S EENTRO = 0.02186680 eigenvalues EBANDS = -561.52466246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41016788 eV energy without entropy = -90.43203468 energy(sigma->0) = -90.41745681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2075493E-04 (-0.2807039E-06) number of electron 49.9999911 magnetization augmentation part 2.0427299 magnetization Broyden mixing: rms(total) = 0.40770E-03 rms(broyden)= 0.40768E-03 rms(prec ) = 0.51656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9757 7.7723 4.7408 2.8686 2.5398 1.8656 1.7212 1.0644 1.0644 1.0244 1.0244 1.1273 1.1273 0.9208 0.9208 0.9146 0.9146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.56837514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33144675 PAW double counting = 5718.08747315 -5656.63328244 entropy T*S EENTRO = 0.02186064 eigenvalues EBANDS = -561.52172256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41018863 eV energy without entropy = -90.43204927 energy(sigma->0) = -90.41747551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3604503E-05 (-0.2119741E-06) number of electron 49.9999911 magnetization augmentation part 2.0427299 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.23725977 -Hartree energ DENC = -2811.57311353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33172638 PAW double counting = 5718.26353856 -5656.80943039 entropy T*S EENTRO = 0.02185415 eigenvalues EBANDS = -561.51717837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41019223 eV energy without entropy = -90.43204638 energy(sigma->0) = -90.41747695 -------------------------------------------------------------------------------------------------------- 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 -79.6877 2 -79.6023 3 -79.6394 4 -79.6448 5 -93.0873 6 -93.0904 7 -92.9937 8 -92.7162 9 -39.5867 10 -39.6230 11 -39.6176 12 -39.6362 13 -39.6176 14 -39.6559 15 -39.7415 16 -39.5874 17 -39.6224 18 -43.9317 E-fermi : -5.7646 XC(G=0): -2.6738 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1894 2.00000 2 -23.9641 2.00000 3 -23.6186 2.00000 4 -23.3155 2.00000 5 -14.1170 2.00000 6 -13.3609 2.00000 7 -12.5472 2.00000 8 -11.5993 2.00000 9 -10.4582 2.00000 10 -9.7939 2.00000 11 -9.4402 2.00000 12 -9.1377 2.00000 13 -8.9847 2.00000 14 -8.7168 2.00000 15 -8.3115 2.00000 16 -8.0714 2.00000 17 -7.8820 2.00000 18 -7.6711 2.00000 19 -7.2333 2.00000 20 -6.7995 2.00000 21 -6.6774 2.00000 22 -6.4402 2.00002 23 -6.4075 2.00005 24 -6.0924 2.04255 25 -5.9148 1.95302 26 -0.1358 0.00000 27 0.1746 0.00000 28 0.5950 0.00000 29 0.6469 0.00000 30 0.6840 0.00000 31 1.0929 0.00000 32 1.4841 0.00000 33 1.5541 0.00000 34 1.6373 0.00000 35 1.6814 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1898 2.00000 2 -23.9647 2.00000 3 -23.6191 2.00000 4 -23.3160 2.00000 5 -14.1172 2.00000 6 -13.3611 2.00000 7 -12.5476 2.00000 8 -11.5999 2.00000 9 -10.4571 2.00000 10 -9.7949 2.00000 11 -9.4421 2.00000 12 -9.1369 2.00000 13 -8.9847 2.00000 14 -8.7178 2.00000 15 -8.3122 2.00000 16 -8.0716 2.00000 17 -7.8827 2.00000 18 -7.6714 2.00000 19 -7.2344 2.00000 20 -6.8009 2.00000 21 -6.6785 2.00000 22 -6.4432 2.00002 23 -6.4080 2.00005 24 -6.0864 2.04531 25 -5.9216 1.97223 26 -0.0132 0.00000 27 0.2601 0.00000 28 0.5228 0.00000 29 0.6177 0.00000 30 0.7478 0.00000 31 0.9388 0.00000 32 1.1893 0.00000 33 1.4754 0.00000 34 1.6664 0.00000 35 1.7914 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.323E+02 0.151E+03 0.562E+02 0.327E+02 -.163E+03 -.629E+02 -.541E+00 0.112E+02 0.673E+01 0.196E-03 -.410E-03 -.299E-04 -.190E+02 -.427E+02 0.126E+03 0.423E+01 0.389E+02 -.137E+03 0.148E+02 0.370E+01 0.113E+02 0.505E-03 0.113E-03 0.274E-03 0.453E+02 0.781E+02 -.148E+03 -.394E+02 -.843E+02 0.162E+03 -.590E+01 0.636E+01 -.146E+02 -.196E-03 -.308E-03 0.887E-04 0.225E+01 -.181E+03 -.213E+02 0.255E+02 0.201E+03 0.375E+02 -.279E+02 -.202E+02 -.163E+02 0.322E-03 0.109E-02 0.378E-04 0.934E+02 0.145E+03 0.620E+01 -.959E+02 -.148E+03 -.617E+01 0.250E+01 0.257E+01 -.145E+00 -.866E-04 -.105E-03 0.200E-03 -.156E+03 0.668E+02 0.283E+02 0.160E+03 -.675E+02 -.282E+02 -.368E+01 0.792E+00 -.798E-01 0.403E-03 -.731E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4101922347 eV energy without entropy= -90.4320463833 energy(sigma->0) = -90.41747695 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.984 0.004 4.221 2 1.234 2.973 0.005 4.212 3 1.235 2.978 0.005 4.218 4 1.246 2.939 0.010 4.195 5 0.669 0.958 0.313 1.941 6 0.669 0.957 0.310 1.937 7 0.675 0.958 0.296 1.930 8 0.687 0.975 0.202 1.864 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.577 User time (sec): 158.265 System time (sec): 1.312 Elapsed time (sec): 159.866 Maximum memory used (kb): 879828. Average memory used (kb): N/A Minor page faults: 137895 Major page faults: 0 Voluntary context switches: 3509