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 22:59:32 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 0.468 0.236 0.475- 5 1.64 6 1.65 2 0.544 0.475 0.374- 6 1.64 8 1.65 3 0.334 0.377 0.661- 7 1.64 5 1.64 4 0.281 0.635 0.601- 18 0.98 7 1.64 5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.64 8 0.529 0.639 0.380- 16 1.48 15 1.49 17 1.49 2 1.65 9 0.323 0.123 0.648- 5 1.49 10 0.213 0.253 0.470- 5 1.49 11 0.667 0.259 0.323- 6 1.49 12 0.684 0.354 0.551- 6 1.49 13 0.121 0.498 0.737- 7 1.49 14 0.341 0.553 0.839- 7 1.49 15 0.387 0.677 0.358- 8 1.49 16 0.613 0.699 0.274- 8 1.48 17 0.574 0.690 0.513- 8 1.49 18 0.338 0.713 0.615- 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) 0.467968100 0.236104420 0.475153180 0.544322630 0.474908130 0.374111370 0.333726420 0.376913480 0.660655700 0.281049360 0.634706650 0.601447430 0.329263110 0.244754090 0.563048330 0.595747950 0.330747020 0.432101010 0.267387890 0.516849400 0.715247840 0.528815260 0.638594680 0.380269720 0.322888470 0.122753420 0.648261040 0.212988670 0.252659720 0.469664650 0.666895110 0.259341620 0.323020440 0.683580160 0.353844880 0.550715730 0.121389250 0.498282800 0.737349750 0.340826450 0.553355930 0.839488520 0.386829830 0.676622450 0.358025250 0.613467880 0.698741600 0.274200840 0.574490100 0.690310990 0.512829670 0.338449530 0.713026650 0.615467520 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) 0.46796810 0.23610442 0.47515318 0.54432263 0.47490813 0.37411137 0.33372642 0.37691348 0.66065570 0.28104936 0.63470665 0.60144743 0.32926311 0.24475409 0.56304833 0.59574795 0.33074702 0.43210101 0.26738789 0.51684940 0.71524784 0.52881526 0.63859468 0.38026972 0.32288847 0.12275342 0.64826104 0.21298867 0.25265972 0.46966465 0.66689511 0.25934162 0.32302044 0.68358016 0.35384488 0.55071573 0.12138925 0.49828280 0.73734975 0.34082645 0.55335593 0.83948852 0.38682983 0.67662245 0.35802525 0.61346788 0.69874160 0.27420084 0.57449010 0.69031099 0.51282967 0.33844953 0.71302665 0.61546752 position of ions in cartesian coordinates (Angst): 4.67968100 2.36104420 4.75153180 5.44322630 4.74908130 3.74111370 3.33726420 3.76913480 6.60655700 2.81049360 6.34706650 6.01447430 3.29263110 2.44754090 5.63048330 5.95747950 3.30747020 4.32101010 2.67387890 5.16849400 7.15247840 5.28815260 6.38594680 3.80269720 3.22888470 1.22753420 6.48261040 2.12988670 2.52659720 4.69664650 6.66895110 2.59341620 3.23020440 6.83580160 3.53844880 5.50715730 1.21389250 4.98282800 7.37349750 3.40826450 5.53355930 8.39488520 3.86829830 6.76622450 3.58025250 6.13467880 6.98741600 2.74200840 5.74490100 6.90310990 5.12829670 3.38449530 7.13026650 6.15467520 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3679455E+03 (-0.1429405E+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 = 912.28620611 -Hartree energ DENC = -2706.81161959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91017346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00464567 eigenvalues EBANDS = -270.15943133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.94550097 eV energy without entropy = 367.95014664 energy(sigma->0) = 367.94704952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3633246E+03 (-0.3485171E+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 = 912.28620611 -Hartree energ DENC = -2706.81161959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91017346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00417706 eigenvalues EBANDS = -633.49281188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.62094316 eV energy without entropy = 4.61676609 energy(sigma->0) = 4.61955080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003012E+03 (-0.9996536E+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 = 912.28620611 -Hartree energ DENC = -2706.81161959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91017346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01805899 eigenvalues EBANDS = -733.80787292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68023596 eV energy without entropy = -95.69829495 energy(sigma->0) = -95.68625563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4477292E+01 (-0.4467123E+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 = 912.28620611 -Hartree energ DENC = -2706.81161959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91017346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02502637 eigenvalues EBANDS = -738.29213251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15752817 eV energy without entropy = -100.18255454 energy(sigma->0) = -100.16587029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8712957E-01 (-0.8708746E-01) number of electron 49.9999885 magnetization augmentation part 2.6706682 magnetization Broyden mixing: rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+01 rms(prec ) = 0.27335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2706.81161959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91017346 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02457150 eigenvalues EBANDS = -738.37880720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24465774 eV energy without entropy = -100.26922923 energy(sigma->0) = -100.25284823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8598730E+01 (-0.3093602E+01) number of electron 49.9999903 magnetization augmentation part 2.1095495 magnetization Broyden mixing: rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2809.79524950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64217558 PAW double counting = 3107.66894904 -3046.08364233 entropy T*S EENTRO = 0.01977480 eigenvalues EBANDS = -632.01929297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64592807 eV energy without entropy = -91.66570287 energy(sigma->0) = -91.65251967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8259470E+00 (-0.1822085E+00) number of electron 49.9999905 magnetization augmentation part 2.0220757 magnetization Broyden mixing: rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00 rms(prec ) = 0.59156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 1.1380 1.3856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2836.10975717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72722541 PAW double counting = 4738.65183321 -4677.18331165 entropy T*S EENTRO = 0.01910474 eigenvalues EBANDS = -606.84643295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81998110 eV energy without entropy = -90.83908584 energy(sigma->0) = -90.82634935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3885936E+00 (-0.5655066E-01) number of electron 49.9999904 magnetization augmentation part 2.0453878 magnetization Broyden mixing: rms(total) = 0.16852E+00 rms(broyden)= 0.16851E+00 rms(prec ) = 0.23103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2041 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2851.25672992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96368837 PAW double counting = 5451.77423527 -5390.30788286 entropy T*S EENTRO = 0.01838137 eigenvalues EBANDS = -592.54443700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43138747 eV energy without entropy = -90.44976884 energy(sigma->0) = -90.43751460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9011126E-01 (-0.1401939E-01) number of electron 49.9999904 magnetization augmentation part 2.0486467 magnetization Broyden mixing: rms(total) = 0.43670E-01 rms(broyden)= 0.43647E-01 rms(prec ) = 0.87691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 2.3551 1.1081 1.1081 1.4328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2867.55962501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00135190 PAW double counting = 5761.78490591 -5700.37502089 entropy T*S EENTRO = 0.01828418 eigenvalues EBANDS = -577.13252962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34127621 eV energy without entropy = -90.35956040 energy(sigma->0) = -90.34737094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6634978E-02 (-0.4500132E-02) number of electron 49.9999904 magnetization augmentation part 2.0379208 magnetization Broyden mixing: rms(total) = 0.31748E-01 rms(broyden)= 0.31736E-01 rms(prec ) = 0.55292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 2.2802 2.2802 0.9077 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2876.27641903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36182873 PAW double counting = 5794.99183495 -5733.59496932 entropy T*S EENTRO = 0.01793915 eigenvalues EBANDS = -568.75621302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33464124 eV energy without entropy = -90.35258038 energy(sigma->0) = -90.34062095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3654763E-02 (-0.7030874E-03) number of electron 49.9999904 magnetization augmentation part 2.0398604 magnetization Broyden mixing: rms(total) = 0.15239E-01 rms(broyden)= 0.15237E-01 rms(prec ) = 0.34058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 2.6942 1.9759 1.0861 1.0861 1.2146 1.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2877.75228478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33264997 PAW double counting = 5744.78364936 -5683.35489568 entropy T*S EENTRO = 0.01789280 eigenvalues EBANDS = -567.28666498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33829600 eV energy without entropy = -90.35618879 energy(sigma->0) = -90.34426026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3276056E-02 (-0.6576430E-03) number of electron 49.9999904 magnetization augmentation part 2.0437707 magnetization Broyden mixing: rms(total) = 0.12330E-01 rms(broyden)= 0.12320E-01 rms(prec ) = 0.23134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 2.6853 2.6105 0.9537 1.1419 1.1419 1.1059 1.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2880.20683046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40224237 PAW double counting = 5742.19038615 -5680.74876333 entropy T*S EENTRO = 0.01796717 eigenvalues EBANDS = -564.91793125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34157205 eV energy without entropy = -90.35953923 energy(sigma->0) = -90.34756111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.3000003E-02 (-0.1106875E-03) number of electron 49.9999904 magnetization augmentation part 2.0435911 magnetization Broyden mixing: rms(total) = 0.80540E-02 rms(broyden)= 0.80534E-02 rms(prec ) = 0.15217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6903 3.5899 2.4694 2.1343 0.9301 1.0887 1.0887 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2881.03434657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38002207 PAW double counting = 5720.19535063 -5658.74823647 entropy T*S EENTRO = 0.01784197 eigenvalues EBANDS = -564.07656098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34457206 eV energy without entropy = -90.36241403 energy(sigma->0) = -90.35051938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3082409E-02 (-0.1697172E-03) number of electron 49.9999904 magnetization augmentation part 2.0417368 magnetization Broyden mixing: rms(total) = 0.59780E-02 rms(broyden)= 0.59741E-02 rms(prec ) = 0.95340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7379 4.4045 2.4746 2.4489 1.1510 1.1510 1.0631 0.8903 1.0290 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2882.60620129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42169326 PAW double counting = 5734.68183970 -5673.23635640 entropy T*S EENTRO = 0.01773531 eigenvalues EBANDS = -562.54772234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34765447 eV energy without entropy = -90.36538977 energy(sigma->0) = -90.35356624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.2603384E-02 (-0.6143802E-04) number of electron 49.9999904 magnetization augmentation part 2.0409789 magnetization Broyden mixing: rms(total) = 0.39464E-02 rms(broyden)= 0.39445E-02 rms(prec ) = 0.58101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 5.2105 2.6857 2.2572 1.0616 1.0616 1.4100 1.0910 1.0910 0.9109 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.06669572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43024985 PAW double counting = 5737.52919254 -5676.08633295 entropy T*S EENTRO = 0.01775773 eigenvalues EBANDS = -562.09578661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35025785 eV energy without entropy = -90.36801558 energy(sigma->0) = -90.35617709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9727506E-03 (-0.3936344E-04) number of electron 49.9999904 magnetization augmentation part 2.0422426 magnetization Broyden mixing: rms(total) = 0.33655E-02 rms(broyden)= 0.33635E-02 rms(prec ) = 0.47444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8187 5.6918 2.8688 2.5707 1.6859 1.1323 1.1323 1.0439 1.0439 0.8959 0.9701 0.9701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2882.99490996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41865049 PAW double counting = 5732.94123372 -5671.49507114 entropy T*S EENTRO = 0.01775932 eigenvalues EBANDS = -562.16025033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35123060 eV energy without entropy = -90.36898992 energy(sigma->0) = -90.35715037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.9730869E-03 (-0.1670373E-04) number of electron 49.9999904 magnetization augmentation part 2.0426480 magnetization Broyden mixing: rms(total) = 0.19765E-02 rms(broyden)= 0.19758E-02 rms(prec ) = 0.26451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8238 6.2795 2.9723 2.5062 2.0080 0.9973 0.9973 1.1114 1.1114 1.1058 0.9544 0.9544 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.06991183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41776044 PAW double counting = 5734.12318197 -5672.67677341 entropy T*S EENTRO = 0.01773731 eigenvalues EBANDS = -562.08555546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35220369 eV energy without entropy = -90.36994100 energy(sigma->0) = -90.35811612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2322500E-03 (-0.7360089E-05) number of electron 49.9999904 magnetization augmentation part 2.0424091 magnetization Broyden mixing: rms(total) = 0.11955E-02 rms(broyden)= 0.11945E-02 rms(prec ) = 0.16157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 6.8417 3.6212 2.5644 2.2230 1.4524 1.0905 1.0905 0.9240 0.9240 1.1228 1.1228 0.9787 0.9787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.04540834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41594149 PAW double counting = 5734.39973575 -5672.95322988 entropy T*S EENTRO = 0.01772301 eigenvalues EBANDS = -562.10855526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35243594 eV energy without entropy = -90.37015894 energy(sigma->0) = -90.35834361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 487 total energy-change (2. order) :-0.2138582E-03 (-0.2258774E-05) number of electron 49.9999904 magnetization augmentation part 2.0422665 magnetization Broyden mixing: rms(total) = 0.46359E-03 rms(broyden)= 0.46336E-03 rms(prec ) = 0.65640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9433 7.3640 3.9651 2.6491 2.3310 1.7580 0.9856 0.9856 1.1283 1.1283 1.0604 1.0604 0.9630 0.9138 0.9138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.03716075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41557339 PAW double counting = 5735.03448020 -5673.58804983 entropy T*S EENTRO = 0.01771276 eigenvalues EBANDS = -562.11656287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35264980 eV energy without entropy = -90.37036255 energy(sigma->0) = -90.35855405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.7702764E-04 (-0.1253390E-05) number of electron 49.9999904 magnetization augmentation part 2.0421300 magnetization Broyden mixing: rms(total) = 0.36950E-03 rms(broyden)= 0.36927E-03 rms(prec ) = 0.48280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9576 7.6178 4.1895 2.7284 2.2431 1.0098 1.0098 1.2617 1.2617 1.4686 1.4686 1.1575 1.1575 0.9000 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.03972636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41626995 PAW double counting = 5735.60269919 -5674.15657793 entropy T*S EENTRO = 0.01771461 eigenvalues EBANDS = -562.11446357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35272682 eV energy without entropy = -90.37044143 energy(sigma->0) = -90.35863169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3634659E-04 (-0.4507863E-06) number of electron 49.9999904 magnetization augmentation part 2.0421078 magnetization Broyden mixing: rms(total) = 0.34617E-03 rms(broyden)= 0.34613E-03 rms(prec ) = 0.42897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9803 7.7237 4.4332 2.5766 2.5766 2.3209 1.7762 0.9985 0.9985 1.1840 1.1840 1.0553 1.0553 0.9233 0.9233 0.9776 0.9776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.03363008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41602760 PAW double counting = 5735.42501752 -5673.97914352 entropy T*S EENTRO = 0.01772179 eigenvalues EBANDS = -562.12011378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35276317 eV energy without entropy = -90.37048496 energy(sigma->0) = -90.35867043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1453049E-04 (-0.3262712E-06) number of electron 49.9999904 magnetization augmentation part 2.0421431 magnetization Broyden mixing: rms(total) = 0.32776E-03 rms(broyden)= 0.32771E-03 rms(prec ) = 0.40472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9485 7.7645 4.7012 2.7041 2.7041 1.8341 1.8341 1.2389 1.2389 1.0223 1.0223 1.1082 1.1082 1.0377 1.0377 0.9347 0.9167 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.02395141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41549262 PAW double counting = 5734.91678343 -5673.47085680 entropy T*S EENTRO = 0.01772242 eigenvalues EBANDS = -562.12932526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35277770 eV energy without entropy = -90.37050012 energy(sigma->0) = -90.35868517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1280600E-05 (-0.1995480E-06) number of electron 49.9999904 magnetization augmentation part 2.0421431 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.28620611 -Hartree energ DENC = -2883.01971796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41528119 PAW double counting = 5734.69394182 -5673.24786107 entropy T*S EENTRO = 0.01771868 eigenvalues EBANDS = -562.13349893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35277898 eV energy without entropy = -90.37049766 energy(sigma->0) = -90.35868521 -------------------------------------------------------------------------------------------------------- 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 -79.6333 2 -79.6306 3 -79.6908 4 -79.6715 5 -93.1411 6 -93.0619 7 -93.0007 8 -92.6771 9 -39.6849 10 -39.6650 11 -39.5939 12 -39.5871 13 -39.5651 14 -39.6592 15 -39.5867 16 -39.6103 17 -39.7321 18 -43.9117 E-fermi : -5.7431 XC(G=0): -2.6445 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2235 2.00000 2 -23.9815 2.00000 3 -23.6387 2.00000 4 -23.3156 2.00000 5 -14.0413 2.00000 6 -13.4373 2.00000 7 -12.5859 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0.915E+01 0.242E+02 0.354E+02 -.298E-04 0.129E-03 0.952E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67968 2.36104 4.75153 0.010317 0.068729 0.021082 5.44323 4.74908 3.74111 -0.018386 -0.029762 -0.005212 3.33726 3.76913 6.60656 -0.065766 -0.117054 -0.026226 2.81049 6.34707 6.01447 0.275406 0.706257 -0.055190 3.29263 2.44754 5.63048 0.034994 0.015201 0.013391 5.95748 3.30747 4.32101 0.001986 -0.007116 -0.021413 2.67388 5.16849 7.15248 -0.057176 -0.072309 0.169788 5.28815 6.38595 3.80270 -0.030696 -0.025288 -0.051866 3.22888 1.22753 6.48261 -0.017641 0.021999 -0.019436 2.12989 2.52660 4.69665 0.042558 0.007419 0.053613 6.66895 2.59342 3.23020 0.008640 -0.010755 0.017313 6.83580 3.53845 5.50716 -0.038397 -0.013274 -0.028901 1.21389 4.98283 7.37350 0.035398 -0.098233 0.029718 3.40826 5.53356 8.39489 -0.020457 0.030218 0.023275 3.86830 6.76622 3.58025 0.022035 0.007829 -0.059816 6.13468 6.98742 2.74201 0.104684 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2.949 0.010 4.202 5 0.671 0.954 0.305 1.930 6 0.671 0.956 0.307 1.934 7 0.673 0.966 0.305 1.944 8 0.687 0.981 0.206 1.875 9 0.152 0.001 0.000 0.153 10 0.151 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 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.548 User time (sec): 161.736 System time (sec): 0.812 Elapsed time (sec): 162.662 Maximum memory used (kb): 887436. Average memory used (kb): N/A Minor page faults: 174280 Major page faults: 0 Voluntary context switches: 2754