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 23:16:31 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.218 0.483- 6 1.65 5 1.65 2 0.550 0.464 0.402- 6 1.63 8 1.63 3 0.333 0.355 0.674- 7 1.65 5 1.65 4 0.367 0.589 0.550- 7 1.64 8 1.65 5 0.332 0.225 0.573- 9 1.49 10 1.50 3 1.65 1 1.65 6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.298 0.516 0.680- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.501 0.610 0.456- 17 1.48 16 1.49 2 1.63 4 1.65 9 0.328 0.104 0.660- 5 1.49 10 0.215 0.234 0.479- 5 1.50 11 0.663 0.253 0.323- 6 1.48 12 0.693 0.328 0.558- 6 1.49 13 0.151 0.537 0.675- 7 1.49 14 0.354 0.571 0.807- 7 1.49 15 0.347 0.813 0.418- 18 0.76 16 0.484 0.684 0.328- 8 1.49 17 0.601 0.680 0.541- 8 1.48 18 0.324 0.776 0.481- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470600730 0.218266780 0.483138990 0.549681050 0.463815200 0.402477540 0.332520300 0.355351730 0.674112400 0.367299050 0.588824100 0.550190050 0.332233690 0.225085480 0.572911150 0.599092820 0.313342630 0.442820280 0.297804380 0.516135930 0.680290000 0.500913500 0.610382230 0.455991830 0.327680990 0.104430670 0.659705980 0.215181140 0.233866840 0.479416900 0.662923550 0.252955530 0.323423300 0.693052350 0.328397010 0.557837130 0.150503390 0.537138610 0.674539320 0.353852490 0.571211500 0.806555120 0.347131780 0.813065200 0.418198170 0.483957480 0.684242870 0.328148910 0.601362730 0.679543730 0.540592310 0.324294750 0.776461920 0.480708600 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) 0.47060073 0.21826678 0.48313899 0.54968105 0.46381520 0.40247754 0.33252030 0.35535173 0.67411240 0.36729905 0.58882410 0.55019005 0.33223369 0.22508548 0.57291115 0.59909282 0.31334263 0.44282028 0.29780438 0.51613593 0.68029000 0.50091350 0.61038223 0.45599183 0.32768099 0.10443067 0.65970598 0.21518114 0.23386684 0.47941690 0.66292355 0.25295553 0.32342330 0.69305235 0.32839701 0.55783713 0.15050339 0.53713861 0.67453932 0.35385249 0.57121150 0.80655512 0.34713178 0.81306520 0.41819817 0.48395748 0.68424287 0.32814891 0.60136273 0.67954373 0.54059231 0.32429475 0.77646192 0.48070860 position of ions in cartesian coordinates (Angst): 4.70600730 2.18266780 4.83138990 5.49681050 4.63815200 4.02477540 3.32520300 3.55351730 6.74112400 3.67299050 5.88824100 5.50190050 3.32233690 2.25085480 5.72911150 5.99092820 3.13342630 4.42820280 2.97804380 5.16135930 6.80290000 5.00913500 6.10382230 4.55991830 3.27680990 1.04430670 6.59705980 2.15181140 2.33866840 4.79416900 6.62923550 2.52955530 3.23423300 6.93052350 3.28397010 5.57837130 1.50503390 5.37138610 6.74539320 3.53852490 5.71211500 8.06555120 3.47131780 8.13065200 4.18198170 4.83957480 6.84242870 3.28148910 6.01362730 6.79543730 5.40592310 3.24294750 7.76461920 4.80708600 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1350 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 : 632 total energy-change (2. order) : 0.3746683E+03 (-0.1431240E+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 = 1125.35703449 -Hartree energ DENC = -2915.62750306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40988455 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00923057 eigenvalues EBANDS = -268.20513724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.66832730 eV energy without entropy = 374.65909673 energy(sigma->0) = 374.66525045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3707455E+03 (-0.3578229E+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 = 1125.35703449 -Hartree energ DENC = -2915.62750306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40988455 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00490633 eigenvalues EBANDS = -638.94628494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92285536 eV energy without entropy = 3.91794904 energy(sigma->0) = 3.92121992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1002472E+03 (-0.9991475E+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 = 1125.35703449 -Hartree energ DENC = -2915.62750306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40988455 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01574927 eigenvalues EBANDS = -739.20430692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.32432367 eV energy without entropy = -96.34007294 energy(sigma->0) = -96.32957343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4448548E+01 (-0.4438485E+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 = 1125.35703449 -Hartree energ DENC = -2915.62750306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40988455 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02206147 eigenvalues EBANDS = -743.65916709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.77287166 eV energy without entropy = -100.79493312 energy(sigma->0) = -100.78022548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8808137E-01 (-0.8804347E-01) number of electron 50.0000031 magnetization augmentation part 2.6961129 magnetization Broyden mixing: rms(total) = 0.22664E+01 rms(broyden)= 0.22656E+01 rms(prec ) = 0.27674E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -2915.62750306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40988455 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02159619 eigenvalues EBANDS = -743.74678319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.86095302 eV energy without entropy = -100.88254921 energy(sigma->0) = -100.86815175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) : 0.8581562E+01 (-0.3063706E+01) number of electron 50.0000025 magnetization augmentation part 2.1292092 magnetization Broyden mixing: rms(total) = 0.11868E+01 rms(broyden)= 0.11865E+01 rms(prec ) = 0.13192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 1.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3017.37226893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.16058240 PAW double counting = 3154.86800174 -3093.25130158 entropy T*S EENTRO = 0.02027253 eigenvalues EBANDS = -638.69686246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.27939062 eV energy without entropy = -92.29966314 energy(sigma->0) = -92.28614812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8639705E+00 (-0.1654024E+00) number of electron 50.0000024 magnetization augmentation part 2.0425899 magnetization Broyden mixing: rms(total) = 0.48114E+00 rms(broyden)= 0.48107E+00 rms(prec ) = 0.58597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 1.1109 1.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3044.09563795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.31146733 PAW double counting = 4868.45146731 -4806.95862674 entropy T*S EENTRO = 0.01720202 eigenvalues EBANDS = -613.13347778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41542012 eV energy without entropy = -91.43262215 energy(sigma->0) = -91.42115413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3816606E+00 (-0.5562558E-01) number of electron 50.0000025 magnetization augmentation part 2.0617614 magnetization Broyden mixing: rms(total) = 0.16254E+00 rms(broyden)= 0.16253E+00 rms(prec ) = 0.22298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 2.1864 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3060.03726716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.60326160 PAW double counting = 5638.03807211 -5576.55519651 entropy T*S EENTRO = 0.01503065 eigenvalues EBANDS = -598.08984593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03375955 eV energy without entropy = -91.04879019 energy(sigma->0) = -91.03876976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8475521E-01 (-0.1324314E-01) number of electron 50.0000025 magnetization augmentation part 2.0641236 magnetization Broyden mixing: rms(total) = 0.42589E-01 rms(broyden)= 0.42567E-01 rms(prec ) = 0.87076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5886 2.4596 1.0975 1.0975 1.6998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3076.01674644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59495189 PAW double counting = 5935.37262777 -5873.94362347 entropy T*S EENTRO = 0.01475836 eigenvalues EBANDS = -582.96315815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94900434 eV energy without entropy = -90.96376270 energy(sigma->0) = -90.95392379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9859300E-02 (-0.4891438E-02) number of electron 50.0000024 magnetization augmentation part 2.0532442 magnetization Broyden mixing: rms(total) = 0.31421E-01 rms(broyden)= 0.31408E-01 rms(prec ) = 0.54324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6324 2.4640 2.4640 0.9378 1.1480 1.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3086.46465616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00455266 PAW double counting = 5952.21001475 -5890.79703462 entropy T*S EENTRO = 0.01496028 eigenvalues EBANDS = -572.89916762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93914504 eV energy without entropy = -90.95410532 energy(sigma->0) = -90.94413180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4290995E-02 (-0.1227418E-02) number of electron 50.0000025 magnetization augmentation part 2.0599352 magnetization Broyden mixing: rms(total) = 0.13693E-01 rms(broyden)= 0.13685E-01 rms(prec ) = 0.30053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 2.7748 2.0986 1.6773 0.9442 1.1597 1.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3087.48430926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90284059 PAW double counting = 5867.43529431 -5805.97602475 entropy T*S EENTRO = 0.01484355 eigenvalues EBANDS = -571.82826616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94343603 eV energy without entropy = -90.95827959 energy(sigma->0) = -90.94838388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.3091485E-02 (-0.3730861E-03) number of electron 50.0000025 magnetization augmentation part 2.0619476 magnetization Broyden mixing: rms(total) = 0.13868E-01 rms(broyden)= 0.13866E-01 rms(prec ) = 0.22279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 3.2663 2.6409 1.7571 1.0169 1.0169 1.1224 1.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3090.30148496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98867679 PAW double counting = 5881.49536281 -5820.02933656 entropy T*S EENTRO = 0.01479429 eigenvalues EBANDS = -569.10672557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94652752 eV energy without entropy = -90.96132181 energy(sigma->0) = -90.95145895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 762 total energy-change (2. order) :-0.3564158E-02 (-0.1853374E-03) number of electron 50.0000025 magnetization augmentation part 2.0588194 magnetization Broyden mixing: rms(total) = 0.55513E-02 rms(broyden)= 0.55474E-02 rms(prec ) = 0.10455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7675 4.0647 2.4838 2.2567 0.9488 1.0796 1.0796 1.1132 1.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3091.86102768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00437483 PAW double counting = 5881.03627370 -5819.57225779 entropy T*S EENTRO = 0.01485776 eigenvalues EBANDS = -567.56449819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95009168 eV energy without entropy = -90.96494944 energy(sigma->0) = -90.95504426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2667283E-02 (-0.7058253E-04) number of electron 50.0000025 magnetization augmentation part 2.0575837 magnetization Broyden mixing: rms(total) = 0.50257E-02 rms(broyden)= 0.50243E-02 rms(prec ) = 0.76378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9136 5.4269 2.6445 2.4052 1.5697 0.9161 1.0973 1.0973 1.0328 1.0328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.81485203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03238134 PAW double counting = 5893.93862380 -5832.47680345 entropy T*S EENTRO = 0.01487727 eigenvalues EBANDS = -566.63917158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95275896 eV energy without entropy = -90.96763623 energy(sigma->0) = -90.95771805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2843035E-02 (-0.3135499E-04) number of electron 50.0000025 magnetization augmentation part 2.0575362 magnetization Broyden mixing: rms(total) = 0.38501E-02 rms(broyden)= 0.38497E-02 rms(prec ) = 0.52889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9642 6.2748 2.7987 2.3841 1.9786 1.0900 1.0900 0.9378 0.9378 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3093.09722232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03126165 PAW double counting = 5892.36422042 -5830.90436880 entropy T*S EENTRO = 0.01489873 eigenvalues EBANDS = -566.35657735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95560199 eV energy without entropy = -90.97050072 energy(sigma->0) = -90.96056824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1117005E-02 (-0.3712426E-04) number of electron 50.0000025 magnetization augmentation part 2.0591956 magnetization Broyden mixing: rms(total) = 0.22259E-02 rms(broyden)= 0.22234E-02 rms(prec ) = 0.31037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0396 6.8953 3.3000 2.5892 1.9964 1.0813 1.0813 1.3450 1.1524 1.1524 0.9211 0.9211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.87804928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01309534 PAW double counting = 5884.95004756 -5823.48672778 entropy T*S EENTRO = 0.01488680 eigenvalues EBANDS = -566.56215733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95671900 eV energy without entropy = -90.97160579 energy(sigma->0) = -90.96168126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.6443078E-03 (-0.8707205E-05) number of electron 50.0000025 magnetization augmentation part 2.0589532 magnetization Broyden mixing: rms(total) = 0.14086E-02 rms(broyden)= 0.14082E-02 rms(prec ) = 0.17570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0321 7.1313 3.6802 2.6325 2.1824 1.8100 1.0922 1.0922 1.1070 1.1070 0.9232 0.9232 0.7041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.90790820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01463257 PAW double counting = 5886.83337384 -5825.37078527 entropy T*S EENTRO = 0.01489585 eigenvalues EBANDS = -566.53375777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95736331 eV energy without entropy = -90.97225915 energy(sigma->0) = -90.96232859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1873408E-03 (-0.3727299E-05) number of electron 50.0000025 magnetization augmentation part 2.0586671 magnetization Broyden mixing: rms(total) = 0.95215E-03 rms(broyden)= 0.95185E-03 rms(prec ) = 0.11955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0291 7.3356 3.9412 2.4911 2.4911 1.8254 1.0739 1.0739 1.1441 1.1441 1.0274 1.0274 0.9014 0.9014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.89375526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01449406 PAW double counting = 5887.61784614 -5826.15539860 entropy T*S EENTRO = 0.01489920 eigenvalues EBANDS = -566.54782187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95755065 eV energy without entropy = -90.97244985 energy(sigma->0) = -90.96251705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.7480823E-04 (-0.1768657E-05) number of electron 50.0000025 magnetization augmentation part 2.0585974 magnetization Broyden mixing: rms(total) = 0.38590E-03 rms(broyden)= 0.38523E-03 rms(prec ) = 0.52141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9691 7.4442 4.0850 2.5789 2.5789 1.7564 1.1316 1.1316 1.1797 1.1797 1.1586 1.0163 0.9378 0.6945 0.6945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.87494728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01369824 PAW double counting = 5887.77525994 -5826.31296408 entropy T*S EENTRO = 0.01489821 eigenvalues EBANDS = -566.56575616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95762546 eV energy without entropy = -90.97252367 energy(sigma->0) = -90.96259153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2407638E-04 (-0.8097514E-06) number of electron 50.0000025 magnetization augmentation part 2.0586562 magnetization Broyden mixing: rms(total) = 0.56270E-03 rms(broyden)= 0.56259E-03 rms(prec ) = 0.71267E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9868 7.7195 4.4615 2.6177 2.6177 1.6929 1.6929 0.9607 0.9607 1.1001 1.1001 1.1078 1.1078 0.9328 0.9328 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.86515520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01303066 PAW double counting = 5887.67430359 -5826.21185237 entropy T*S EENTRO = 0.01489735 eigenvalues EBANDS = -566.57505926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95764953 eV energy without entropy = -90.97254688 energy(sigma->0) = -90.96261532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1761611E-04 (-0.3131521E-06) number of electron 50.0000025 magnetization augmentation part 2.0586420 magnetization Broyden mixing: rms(total) = 0.30364E-03 rms(broyden)= 0.30355E-03 rms(prec ) = 0.38892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9775 7.8768 4.6735 2.7662 2.5599 1.8858 1.8858 1.0124 1.0124 1.0661 1.0661 1.1222 1.1222 0.9398 0.9398 0.8558 0.8558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.87437686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01358286 PAW double counting = 5888.06822125 -5826.60584953 entropy T*S EENTRO = 0.01489940 eigenvalues EBANDS = -566.56632995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95766715 eV energy without entropy = -90.97256654 energy(sigma->0) = -90.96263361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.9199276E-05 (-0.3220013E-06) number of electron 50.0000025 magnetization augmentation part 2.0586420 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1125.35703449 -Hartree energ DENC = -3092.88345415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01419225 PAW double counting = 5888.42556758 -5826.96328643 entropy T*S EENTRO = 0.01489916 eigenvalues EBANDS = -566.55778043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95767635 eV energy without entropy = -90.97257551 energy(sigma->0) = -90.96264273 -------------------------------------------------------------------------------------------------------- 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 -79.6609 2 -79.6484 3 -79.7263 4 -79.7751 5 -93.1607 6 -93.0786 7 -93.2276 8 -93.1382 9 -39.6518 10 -39.6532 11 -39.6818 12 -39.6277 13 -39.7742 14 -39.7666 15 -40.2696 16 -39.6046 17 -39.6853 18 -40.4226 E-fermi : -5.7287 XC(G=0): -2.5720 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3536 2.00000 2 -23.8047 2.00000 3 -23.7909 2.00000 4 -23.2321 2.00000 5 -14.2848 2.00000 6 -13.0455 2.00000 7 -13.0230 2.00000 8 -11.0393 2.00000 9 -10.5084 2.00000 10 -9.9714 2.00000 11 -9.5910 2.00000 12 -9.2643 2.00000 13 -9.1958 2.00000 14 -8.9328 2.00000 15 -8.5314 2.00000 16 -8.4470 2.00000 17 -8.0049 2.00000 18 -7.6329 2.00000 19 -7.5663 2.00000 20 -7.1363 2.00000 21 -6.9257 2.00000 22 -6.6924 2.00000 23 -6.2329 2.00211 24 -6.1636 2.00874 25 -5.8931 1.99082 26 0.1679 0.00000 27 0.3550 0.00000 28 0.4309 0.00000 29 0.6260 0.00000 30 0.8032 0.00000 31 1.3047 0.00000 32 1.4364 0.00000 33 1.5111 0.00000 34 1.5743 0.00000 35 1.7447 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3540 2.00000 2 -23.8051 2.00000 3 -23.7915 2.00000 4 -23.2326 2.00000 5 -14.2849 2.00000 6 -13.0460 2.00000 7 -13.0232 2.00000 8 -11.0399 2.00000 9 -10.5077 2.00000 10 -9.9716 2.00000 11 -9.5920 2.00000 12 -9.2649 2.00000 13 -9.1970 2.00000 14 -8.9328 2.00000 15 -8.5313 2.00000 16 -8.4482 2.00000 17 -8.0052 2.00000 18 -7.6338 2.00000 19 -7.5672 2.00000 20 -7.1376 2.00000 21 -6.9268 2.00000 22 -6.6938 2.00000 23 -6.2293 2.00229 24 -6.1646 2.00858 25 -5.8987 2.00352 26 0.3071 0.00000 27 0.3728 0.00000 28 0.4817 0.00000 29 0.6573 0.00000 30 0.7564 0.00000 31 0.9609 0.00000 32 1.3722 0.00000 33 1.5070 0.00000 34 1.6531 0.00000 35 1.7327 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 ----------------------------------------------------------------------------------------------- -.362E+02 0.199E+03 0.708E+02 0.379E+02 -.219E+03 -.804E+02 -.175E+01 0.196E+02 0.978E+01 -.101E-04 -.314E-03 -.788E-04 -.112E+03 -.409E+02 0.172E+03 0.112E+03 0.420E+02 -.191E+03 0.448E+00 -.122E+01 0.194E+02 0.124E-03 0.658E-04 -.358E-03 0.630E+02 0.696E+02 -.193E+03 -.562E+02 -.759E+02 0.211E+03 -.691E+01 0.634E+01 -.183E+02 0.114E-03 -.202E-03 0.565E-03 0.945E+02 -.149E+03 -.559E+00 -.106E+03 0.158E+03 -.609E+01 0.117E+02 -.911E+01 0.665E+01 0.446E-05 0.220E-03 0.164E-03 0.121E+03 0.139E+03 -.101E+02 -.123E+03 -.141E+03 0.103E+02 0.253E+01 0.215E+01 -.168E+00 0.168E-04 0.346E-03 0.459E-03 -.173E+03 0.756E+02 0.381E+02 0.177E+03 -.755E+02 -.381E+02 -.316E+01 -.166E+00 0.614E-01 -.670E-04 0.246E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.9576763469 eV energy without entropy= -90.9725755066 energy(sigma->0) = -90.96264273 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.965 0.005 4.208 2 1.237 2.981 0.005 4.224 3 1.237 2.969 0.005 4.211 4 1.234 2.980 0.005 4.219 5 0.672 0.949 0.299 1.920 6 0.673 0.961 0.308 1.942 7 0.672 0.955 0.304 1.931 8 0.674 0.957 0.308 1.939 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.151 11 0.153 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 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.671 User time (sec): 158.411 System time (sec): 1.260 Elapsed time (sec): 159.970 Maximum memory used (kb): 896312. Average memory used (kb): N/A Minor page faults: 133737 Major page faults: 0 Voluntary context switches: 3738