vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:32:37 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 0.463 0.255 0.491- 6 1.64 5 1.64 2 0.529 0.487 0.369- 6 1.64 8 1.65 3 0.318 0.361 0.693- 5 1.64 7 1.64 4 0.266 0.613 0.602- 18 0.97 7 1.65 5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.585 0.345 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.339 0.111 0.656- 5 1.48 10 0.209 0.242 0.493- 5 1.49 11 0.646 0.267 0.319- 6 1.48 12 0.684 0.374 0.538- 6 1.49 13 0.103 0.491 0.743- 7 1.48 14 0.317 0.555 0.851- 7 1.49 15 0.427 0.715 0.318- 8 1.49 16 0.662 0.681 0.264- 8 1.49 17 0.591 0.703 0.496- 8 1.50 18 0.340 0.676 0.598- 4 0.97 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) 0.463071660 0.255261280 0.490745420 0.529099300 0.487183300 0.369232490 0.317576640 0.360702420 0.693187850 0.266411180 0.613257660 0.602172160 0.328230540 0.239738450 0.582689850 0.585340350 0.345207330 0.429698850 0.250010730 0.506774980 0.727071750 0.553269520 0.649904500 0.361117450 0.338853120 0.111004670 0.655788980 0.209383960 0.241565470 0.493313710 0.645512160 0.266871460 0.318869590 0.683994170 0.374149490 0.537860950 0.103375280 0.490784080 0.742660750 0.316729240 0.555405180 0.850995850 0.426561800 0.714889580 0.317537540 0.661667950 0.681220910 0.263578470 0.590705510 0.702657090 0.496129180 0.340293020 0.675940100 0.598407270 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) 0.46307166 0.25526128 0.49074542 0.52909930 0.48718330 0.36923249 0.31757664 0.36070242 0.69318785 0.26641118 0.61325766 0.60217216 0.32823054 0.23973845 0.58268985 0.58534035 0.34520733 0.42969885 0.25001073 0.50677498 0.72707175 0.55326952 0.64990450 0.36111745 0.33885312 0.11100467 0.65578898 0.20938396 0.24156547 0.49331371 0.64551216 0.26687146 0.31886959 0.68399417 0.37414949 0.53786095 0.10337528 0.49078408 0.74266075 0.31672924 0.55540518 0.85099585 0.42656180 0.71488958 0.31753754 0.66166795 0.68122091 0.26357847 0.59070551 0.70265709 0.49612918 0.34029302 0.67594010 0.59840727 position of ions in cartesian coordinates (Angst): 4.63071660 2.55261280 4.90745420 5.29099300 4.87183300 3.69232490 3.17576640 3.60702420 6.93187850 2.66411180 6.13257660 6.02172160 3.28230540 2.39738450 5.82689850 5.85340350 3.45207330 4.29698850 2.50010730 5.06774980 7.27071750 5.53269520 6.49904500 3.61117450 3.38853120 1.11004670 6.55788980 2.09383960 2.41565470 4.93313710 6.45512160 2.66871460 3.18869590 6.83994170 3.74149490 5.37860950 1.03375280 4.90784080 7.42660750 3.16729240 5.55405180 8.50995850 4.26561800 7.14889580 3.17537540 6.61667950 6.81220910 2.63578470 5.90705510 7.02657090 4.96129180 3.40293020 6.75940100 5.98407270 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4068 (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) : 0.3670395E+03 (-0.1429799E+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 = 858.98531698 -Hartree energ DENC = -2653.08244680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85078828 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00370880 eigenvalues EBANDS = -271.44266592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.03951933 eV energy without entropy = 367.03581054 energy(sigma->0) = 367.03828307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3644468E+03 (-0.3525286E+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 = 858.98531698 -Hartree energ DENC = -2653.08244680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85078828 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00177159 eigenvalues EBANDS = -635.88752436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.59272369 eV energy without entropy = 2.59095210 energy(sigma->0) = 2.59213316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9835578E+02 (-0.9802791E+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 = 858.98531698 -Hartree energ DENC = -2653.08244680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85078828 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02030926 eigenvalues EBANDS = -734.26184101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76305529 eV energy without entropy = -95.78336455 energy(sigma->0) = -95.76982505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4489862E+01 (-0.4479418E+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 = 858.98531698 -Hartree energ DENC = -2653.08244680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85078828 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02743618 eigenvalues EBANDS = -738.75883019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25291755 eV energy without entropy = -100.28035373 energy(sigma->0) = -100.26206294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8685820E-01 (-0.8682164E-01) number of electron 50.0000011 magnetization augmentation part 2.6729974 magnetization Broyden mixing: rms(total) = 0.22259E+01 rms(broyden)= 0.22249E+01 rms(prec ) = 0.27372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2653.08244680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85078828 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02704889 eigenvalues EBANDS = -738.84530110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33977575 eV energy without entropy = -100.36682464 energy(sigma->0) = -100.34879205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8658983E+01 (-0.3098448E+01) number of electron 50.0000010 magnetization augmentation part 2.1105055 magnetization Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01 rms(prec ) = 0.13060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2756.32306574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62875390 PAW double counting = 3109.92517766 -3048.34470301 entropy T*S EENTRO = 0.02358693 eigenvalues EBANDS = -632.21101057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68079264 eV energy without entropy = -91.70437957 energy(sigma->0) = -91.68865495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8213771E+00 (-0.1838750E+00) number of electron 50.0000009 magnetization augmentation part 2.0222647 magnetization Broyden mixing: rms(total) = 0.48448E+00 rms(broyden)= 0.48441E+00 rms(prec ) = 0.59090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 1.1441 1.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2782.70604922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73089631 PAW double counting = 4747.58599996 -4686.11900409 entropy T*S EENTRO = 0.02235602 eigenvalues EBANDS = -606.99408273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85941557 eV energy without entropy = -90.88177159 energy(sigma->0) = -90.86686758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3815701E+00 (-0.5553198E-01) number of electron 50.0000010 magnetization augmentation part 2.0459452 magnetization Broyden mixing: rms(total) = 0.16939E+00 rms(broyden)= 0.16937E+00 rms(prec ) = 0.23034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.2024 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2797.52672996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95946975 PAW double counting = 5457.45424918 -5395.98809666 entropy T*S EENTRO = 0.02164853 eigenvalues EBANDS = -593.01885445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47784542 eV energy without entropy = -90.49949395 energy(sigma->0) = -90.48506160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8635601E-01 (-0.1367273E-01) number of electron 50.0000010 magnetization augmentation part 2.0494009 magnetization Broyden mixing: rms(total) = 0.43000E-01 rms(broyden)= 0.42977E-01 rms(prec ) = 0.85415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.3913 1.1070 1.1070 1.5210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2813.58457381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99803189 PAW double counting = 5771.31011983 -5709.90020455 entropy T*S EENTRO = 0.02132686 eigenvalues EBANDS = -577.85665780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39148941 eV energy without entropy = -90.41281626 energy(sigma->0) = -90.39859836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5353379E-02 (-0.4970767E-02) number of electron 50.0000010 magnetization augmentation part 2.0383851 magnetization Broyden mixing: rms(total) = 0.33129E-01 rms(broyden)= 0.33114E-01 rms(prec ) = 0.55131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5320 2.2478 2.2478 0.9188 1.1228 1.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2822.45865284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37490232 PAW double counting = 5810.02119909 -5748.62647477 entropy T*S EENTRO = 0.02100773 eigenvalues EBANDS = -569.33858574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38613603 eV energy without entropy = -90.40714376 energy(sigma->0) = -90.39313861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3539943E-02 (-0.7718362E-03) number of electron 50.0000010 magnetization augmentation part 2.0413061 magnetization Broyden mixing: rms(total) = 0.12591E-01 rms(broyden)= 0.12589E-01 rms(prec ) = 0.31932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 2.6608 2.0096 1.0831 1.0831 1.2109 1.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2823.01019061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30261008 PAW double counting = 5754.49431573 -5693.06498961 entropy T*S EENTRO = 0.02100165 eigenvalues EBANDS = -568.75289138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38967597 eV energy without entropy = -90.41067762 energy(sigma->0) = -90.39667652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3059031E-02 (-0.7066588E-03) number of electron 50.0000010 magnetization augmentation part 2.0452669 magnetization Broyden mixing: rms(total) = 0.13502E-01 rms(broyden)= 0.13492E-01 rms(prec ) = 0.24038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5163 2.6366 2.6366 0.9693 1.1417 1.1417 1.0440 1.0440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2825.51784292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37856059 PAW double counting = 5755.13728228 -5693.69587583 entropy T*S EENTRO = 0.02076863 eigenvalues EBANDS = -566.33609594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39273500 eV energy without entropy = -90.41350363 energy(sigma->0) = -90.39965788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2606740E-02 (-0.1881393E-03) number of electron 50.0000010 magnetization augmentation part 2.0434311 magnetization Broyden mixing: rms(total) = 0.82384E-02 rms(broyden)= 0.82364E-02 rms(prec ) = 0.15333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 3.3727 2.5285 2.0346 0.9272 1.0819 1.0819 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2826.52392936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37280243 PAW double counting = 5737.61253052 -5676.16867014 entropy T*S EENTRO = 0.02074297 eigenvalues EBANDS = -565.32928635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39534174 eV energy without entropy = -90.41608472 energy(sigma->0) = -90.40225607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3179202E-02 (-0.1389725E-03) number of electron 50.0000010 magnetization augmentation part 2.0420433 magnetization Broyden mixing: rms(total) = 0.69337E-02 rms(broyden)= 0.69312E-02 rms(prec ) = 0.10269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6929 4.2457 2.4351 2.4351 1.1527 1.1527 1.0487 0.8831 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.05705489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41478525 PAW double counting = 5749.16919403 -5687.72569727 entropy T*S EENTRO = 0.02062892 eigenvalues EBANDS = -563.84084517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39852095 eV energy without entropy = -90.41914986 energy(sigma->0) = -90.40539725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1914949E-02 (-0.3385190E-04) number of electron 50.0000010 magnetization augmentation part 2.0412341 magnetization Broyden mixing: rms(total) = 0.51244E-02 rms(broyden)= 0.51236E-02 rms(prec ) = 0.74100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7824 5.1569 2.6738 2.3882 1.4544 1.0540 1.0540 1.0754 1.0754 0.9461 0.9461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.55220459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42696916 PAW double counting = 5751.54387614 -5690.10246557 entropy T*S EENTRO = 0.02057812 eigenvalues EBANDS = -563.35765734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40043589 eV energy without entropy = -90.42101402 energy(sigma->0) = -90.40729527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1496978E-02 (-0.1000526E-03) number of electron 50.0000010 magnetization augmentation part 2.0435408 magnetization Broyden mixing: rms(total) = 0.39968E-02 rms(broyden)= 0.39914E-02 rms(prec ) = 0.54697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 5.8491 2.7814 2.6005 1.7494 1.0185 1.0185 1.1303 1.1303 1.0142 0.9825 0.8795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.41223085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40716572 PAW double counting = 5744.24452307 -5682.79819392 entropy T*S EENTRO = 0.02058645 eigenvalues EBANDS = -563.48425153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40193287 eV energy without entropy = -90.42251932 energy(sigma->0) = -90.40879502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6909776E-03 (-0.1602655E-04) number of electron 50.0000010 magnetization augmentation part 2.0431695 magnetization Broyden mixing: rms(total) = 0.24090E-02 rms(broyden)= 0.24087E-02 rms(prec ) = 0.30351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8207 6.1699 2.8940 2.2255 2.2255 1.0392 1.0392 1.1667 1.1667 1.0487 1.0487 0.8946 0.9292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.50850261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40930198 PAW double counting = 5747.03322219 -5685.58851208 entropy T*S EENTRO = 0.02060254 eigenvalues EBANDS = -563.38920403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40262385 eV energy without entropy = -90.42322639 energy(sigma->0) = -90.40949136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2971212E-03 (-0.7410997E-05) number of electron 50.0000010 magnetization augmentation part 2.0430188 magnetization Broyden mixing: rms(total) = 0.87868E-03 rms(broyden)= 0.87760E-03 rms(prec ) = 0.12738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9344 7.0138 3.5032 2.5474 2.2692 1.5038 1.0505 1.0505 1.1630 1.1630 1.0540 1.0540 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.45209934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40540234 PAW double counting = 5747.44347865 -5685.99834934 entropy T*S EENTRO = 0.02057812 eigenvalues EBANDS = -563.44239958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40292097 eV energy without entropy = -90.42349910 energy(sigma->0) = -90.40978035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1865753E-03 (-0.3483876E-05) number of electron 50.0000010 magnetization augmentation part 2.0426659 magnetization Broyden mixing: rms(total) = 0.58808E-03 rms(broyden)= 0.58711E-03 rms(prec ) = 0.79026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9187 7.2997 3.9475 2.6093 2.1935 1.5646 1.0571 1.0571 1.1317 1.1317 1.1118 1.1118 0.9622 0.8717 0.8114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.49271502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40786372 PAW double counting = 5749.83256430 -5688.38804094 entropy T*S EENTRO = 0.02056812 eigenvalues EBANDS = -563.40381590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40310755 eV energy without entropy = -90.42367567 energy(sigma->0) = -90.40996359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3285668E-04 (-0.3501854E-06) number of electron 50.0000010 magnetization augmentation part 2.0426663 magnetization Broyden mixing: rms(total) = 0.51818E-03 rms(broyden)= 0.51812E-03 rms(prec ) = 0.67068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9591 7.4732 4.0960 2.4362 2.4362 2.1685 1.0623 1.0623 1.1997 1.1997 1.2763 1.1740 1.1740 0.9104 0.8589 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.48482824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40745833 PAW double counting = 5749.41154901 -5687.96693131 entropy T*S EENTRO = 0.02058083 eigenvalues EBANDS = -563.41143721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40314040 eV energy without entropy = -90.42372124 energy(sigma->0) = -90.41000068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5838505E-04 (-0.1184823E-05) number of electron 50.0000010 magnetization augmentation part 2.0426997 magnetization Broyden mixing: rms(total) = 0.35032E-03 rms(broyden)= 0.35010E-03 rms(prec ) = 0.44874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9680 7.7358 4.4890 2.7798 2.7798 2.0864 1.5836 1.0614 1.0614 1.0526 1.0526 1.1073 1.1073 0.9207 0.9207 0.9076 0.8425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.46878603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40704767 PAW double counting = 5748.29129022 -5686.84653821 entropy T*S EENTRO = 0.02059343 eigenvalues EBANDS = -563.42727404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40319879 eV energy without entropy = -90.42379222 energy(sigma->0) = -90.41006327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4989223E-05 (-0.3653626E-06) number of electron 50.0000010 magnetization augmentation part 2.0426997 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.98531698 -Hartree energ DENC = -2828.46416025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40679862 PAW double counting = 5748.28020080 -5686.83534334 entropy T*S EENTRO = 0.02058099 eigenvalues EBANDS = -563.43174877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40320378 eV energy without entropy = -90.42378477 energy(sigma->0) = -90.41006411 -------------------------------------------------------------------------------------------------------- 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 -79.7039 2 -79.6926 3 -79.6270 4 -79.6469 5 -93.0968 6 -93.1088 7 -92.9470 8 -92.8367 9 -39.6740 10 -39.6442 11 -39.6263 12 -39.6376 13 -39.5339 14 -39.6219 15 -39.7814 16 -39.7900 17 -39.8523 18 -43.9982 E-fermi : -5.7978 XC(G=0): -2.6662 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2141 2.00000 2 -24.0139 2.00000 3 -23.6726 2.00000 4 -23.3508 2.00000 5 -14.0958 2.00000 6 -13.3749 2.00000 7 -12.6627 2.00000 8 -11.6260 2.00000 9 -10.5601 2.00000 10 -9.7515 2.00000 11 -9.4577 2.00000 12 -9.2879 2.00000 13 -9.0108 2.00000 14 -8.6106 2.00000 15 -8.4663 2.00000 16 -8.1859 2.00000 17 -7.9355 2.00000 18 -7.6499 2.00000 19 -7.1432 2.00000 20 -6.8304 2.00000 21 -6.7080 2.00000 22 -6.5367 2.00000 23 -6.4645 2.00003 24 -6.1417 2.03541 25 -5.9506 1.96065 26 -0.0684 0.00000 27 0.0835 0.00000 28 0.5275 0.00000 29 0.6068 0.00000 30 0.7179 0.00000 31 1.1293 0.00000 32 1.3994 0.00000 33 1.5124 0.00000 34 1.5438 0.00000 35 1.7205 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2147 2.00000 2 -24.0144 2.00000 3 -23.6731 2.00000 4 -23.3513 2.00000 5 -14.0960 2.00000 6 -13.3753 2.00000 7 -12.6632 2.00000 8 -11.6263 2.00000 9 -10.5597 2.00000 10 -9.7514 2.00000 11 -9.4602 2.00000 12 -9.2882 2.00000 13 -9.0106 2.00000 14 -8.6112 2.00000 15 -8.4663 2.00000 16 -8.1853 2.00000 17 -7.9363 2.00000 18 -7.6506 2.00000 19 -7.1458 2.00000 20 -6.8317 2.00000 21 -6.7089 2.00000 22 -6.5367 2.00000 23 -6.4677 2.00002 24 -6.1351 2.03828 25 -5.9572 1.97846 26 -0.0133 0.00000 27 0.1363 0.00000 28 0.5442 0.00000 29 0.6476 0.00000 30 0.7669 0.00000 31 0.8861 0.00000 32 1.2700 0.00000 33 1.4332 0.00000 34 1.6375 0.00000 35 1.7199 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 ----------------------------------------------------------------------------------------------- -.425E+02 0.166E+03 0.506E+02 0.448E+02 -.181E+03 -.567E+02 -.233E+01 0.150E+02 0.606E+01 0.777E-04 0.140E-04 0.509E-03 -.146E+02 -.404E+02 0.127E+03 -.121E+01 0.359E+02 -.138E+03 0.159E+02 0.450E+01 0.105E+02 0.928E-03 0.480E-03 0.216E-03 0.167E+02 0.668E+02 -.160E+03 -.569E+01 -.714E+02 0.175E+03 -.110E+02 0.444E+01 -.153E+02 0.240E-03 -.639E-03 0.531E-03 0.104E+03 -.143E+03 0.522E+02 -.133E+03 0.138E+03 -.753E+02 0.286E+02 0.493E+01 0.230E+02 -.776E-03 0.683E-03 -.345E-03 0.985E+02 0.143E+03 -.244E+01 -.101E+03 -.145E+03 0.214E+01 0.277E+01 0.246E+01 0.312E+00 -.994E-03 0.148E-04 0.128E-02 -.158E+03 0.602E+02 0.317E+02 0.162E+03 -.610E+02 -.318E+02 -.382E+01 0.837E+00 0.204E-01 0.130E-02 -.109E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4032037781 eV energy without entropy= -90.4237847661 energy(sigma->0) = -90.41006411 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.235 2.973 0.005 4.212 3 1.237 2.973 0.005 4.215 4 1.243 2.950 0.010 4.204 5 0.671 0.959 0.309 1.939 6 0.670 0.959 0.310 1.939 7 0.675 0.964 0.302 1.941 8 0.687 0.980 0.204 1.871 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.733 User time (sec): 158.450 System time (sec): 1.284 Elapsed time (sec): 159.886 Maximum memory used (kb): 894836. Average memory used (kb): N/A Minor page faults: 166341 Major page faults: 0 Voluntary context switches: 2849