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 00:01:23 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 0.469 0.223 0.486- 5 1.63 6 1.66 2 0.528 0.477 0.418- 6 1.62 8 1.69 3 0.328 0.358 0.674- 7 1.64 5 1.66 4 0.346 0.598 0.549- 18 1.02 7 1.68 8 2.03 5 0.332 0.226 0.575- 9 1.48 10 1.48 1 1.63 3 1.66 6 0.589 0.329 0.443- 12 1.49 11 1.49 2 1.62 1 1.66 7 0.289 0.516 0.684- 13 1.49 14 1.49 3 1.64 4 1.68 8 0.504 0.645 0.429- 16 1.49 17 1.50 15 1.65 2 1.69 4 2.03 9 0.328 0.107 0.663- 5 1.48 10 0.215 0.233 0.483- 5 1.48 11 0.653 0.277 0.319- 6 1.49 12 0.687 0.338 0.556- 6 1.49 13 0.142 0.540 0.678- 7 1.49 14 0.351 0.572 0.807- 7 1.49 15 0.394 0.767 0.432- 8 1.65 16 0.533 0.677 0.287- 8 1.49 17 0.599 0.696 0.532- 8 1.50 18 0.323 0.692 0.518- 4 1.02 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) 0.468752840 0.223229220 0.486188740 0.527848660 0.477323860 0.417592060 0.328464280 0.358042810 0.674237740 0.346291010 0.598261700 0.548879730 0.331697060 0.225606670 0.574529150 0.589448140 0.329362950 0.443359380 0.289100020 0.516462490 0.683627070 0.503565200 0.644544600 0.428690150 0.327563880 0.106863980 0.662630170 0.215491930 0.232790420 0.482993910 0.652983910 0.276872430 0.318840990 0.686621570 0.338269750 0.556018670 0.142000370 0.539990580 0.677520550 0.351357460 0.572300050 0.807412250 0.393665740 0.767186040 0.431657520 0.533494660 0.676890350 0.286839360 0.598993670 0.696186720 0.532093840 0.322745710 0.692333330 0.517946700 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) 0.46875284 0.22322922 0.48618874 0.52784866 0.47732386 0.41759206 0.32846428 0.35804281 0.67423774 0.34629101 0.59826170 0.54887973 0.33169706 0.22560667 0.57452915 0.58944814 0.32936295 0.44335938 0.28910002 0.51646249 0.68362707 0.50356520 0.64454460 0.42869015 0.32756388 0.10686398 0.66263017 0.21549193 0.23279042 0.48299391 0.65298391 0.27687243 0.31884099 0.68662157 0.33826975 0.55601867 0.14200037 0.53999058 0.67752055 0.35135746 0.57230005 0.80741225 0.39366574 0.76718604 0.43165752 0.53349466 0.67689035 0.28683936 0.59899367 0.69618672 0.53209384 0.32274571 0.69233333 0.51794670 position of ions in cartesian coordinates (Angst): 4.68752840 2.23229220 4.86188740 5.27848660 4.77323860 4.17592060 3.28464280 3.58042810 6.74237740 3.46291010 5.98261700 5.48879730 3.31697060 2.25606670 5.74529150 5.89448140 3.29362950 4.43359380 2.89100020 5.16462490 6.83627070 5.03565200 6.44544600 4.28690150 3.27563880 1.06863980 6.62630170 2.15491930 2.32790420 4.82993910 6.52983910 2.76872430 3.18840990 6.86621570 3.38269750 5.56018670 1.42000370 5.39990580 6.77520550 3.51357460 5.72300050 8.07412250 3.93665740 7.67186040 4.31657520 5.33494660 6.76890350 2.86839360 5.98993670 6.96186720 5.32093840 3.22745710 6.92333330 5.17946700 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 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 : 632 total energy-change (2. order) : 0.3732512E+03 (-0.1430782E+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 = 1138.61674130 -Hartree energ DENC = -2931.16036749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65792257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00718901 eigenvalues EBANDS = -267.59507562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.25122776 eV energy without entropy = 373.24403875 energy(sigma->0) = 373.24883143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3693291E+03 (-0.3573816E+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 = 1138.61674130 -Hartree energ DENC = -2931.16036749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65792257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00438890 eigenvalues EBANDS = -636.92138956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92211370 eV energy without entropy = 3.91772481 energy(sigma->0) = 3.92065074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9784243E+02 (-0.9748766E+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 = 1138.61674130 -Hartree energ DENC = -2931.16036749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65792257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01177678 eigenvalues EBANDS = -734.77120622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.92031507 eV energy without entropy = -93.93209185 energy(sigma->0) = -93.92424067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4666688E+01 (-0.4654744E+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 = 1138.61674130 -Hartree energ DENC = -2931.16036749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65792257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159872 eigenvalues EBANDS = -739.43771662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.58700353 eV energy without entropy = -98.59860225 energy(sigma->0) = -98.59086977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1018385E+00 (-0.1017924E+00) number of electron 49.9999966 magnetization augmentation part 2.6627306 magnetization Broyden mixing: rms(total) = 0.21828E+01 rms(broyden)= 0.21819E+01 rms(prec ) = 0.26816E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -2931.16036749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65792257 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159807 eigenvalues EBANDS = -739.53955449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.68884205 eV energy without entropy = -98.70044012 energy(sigma->0) = -98.69270807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8252652E+01 (-0.2873803E+01) number of electron 49.9999970 magnetization augmentation part 2.1138397 magnetization Broyden mixing: rms(total) = 0.11176E+01 rms(broyden)= 0.11173E+01 rms(prec ) = 0.12550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 1.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3030.03261422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13978110 PAW double counting = 3062.80722833 -3001.13578113 entropy T*S EENTRO = 0.01279277 eigenvalues EBANDS = -637.47948911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43618975 eV energy without entropy = -90.44898253 energy(sigma->0) = -90.44045401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8410036E+00 (-0.1782384E+00) number of electron 49.9999971 magnetization augmentation part 2.0277867 magnetization Broyden mixing: rms(total) = 0.46713E+00 rms(broyden)= 0.46707E+00 rms(prec ) = 0.57414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.1327 1.4289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3055.88185303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20095652 PAW double counting = 4607.87958231 -4546.31530719 entropy T*S EENTRO = 0.01213175 eigenvalues EBANDS = -612.74258897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59518611 eV energy without entropy = -89.60731786 energy(sigma->0) = -89.59923003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3805613E+00 (-0.5963067E-01) number of electron 49.9999971 magnetization augmentation part 2.0487472 magnetization Broyden mixing: rms(total) = 0.15490E+00 rms(broyden)= 0.15489E+00 rms(prec ) = 0.21778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 2.1587 1.1031 1.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3070.79961064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41896456 PAW double counting = 5295.67327911 -5234.10513543 entropy T*S EENTRO = 0.01172489 eigenvalues EBANDS = -598.66573982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21462484 eV energy without entropy = -89.22634973 energy(sigma->0) = -89.21853314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8263236E-01 (-0.1239177E-01) number of electron 49.9999971 magnetization augmentation part 2.0523717 magnetization Broyden mixing: rms(total) = 0.43268E-01 rms(broyden)= 0.43246E-01 rms(prec ) = 0.90341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 2.3752 1.1326 1.1326 1.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3086.01572760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35520801 PAW double counting = 5559.23465346 -5497.71158711 entropy T*S EENTRO = 0.01174510 eigenvalues EBANDS = -584.25817683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13199248 eV energy without entropy = -89.14373759 energy(sigma->0) = -89.13590752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.1076430E-01 (-0.4869701E-02) number of electron 49.9999971 magnetization augmentation part 2.0404804 magnetization Broyden mixing: rms(total) = 0.33261E-01 rms(broyden)= 0.33248E-01 rms(prec ) = 0.59300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 2.3501 2.3501 0.9088 1.1276 1.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3095.15985664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73564100 PAW double counting = 5607.33806140 -5545.83278879 entropy T*S EENTRO = 0.01183658 eigenvalues EBANDS = -575.46601422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12122818 eV energy without entropy = -89.13306476 energy(sigma->0) = -89.12517371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2232842E-02 (-0.1006746E-02) number of electron 49.9999971 magnetization augmentation part 2.0457293 magnetization Broyden mixing: rms(total) = 0.11559E-01 rms(broyden)= 0.11553E-01 rms(prec ) = 0.32185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 2.7368 2.2141 0.9631 1.1417 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3096.88856745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68352100 PAW double counting = 5541.73612576 -5480.19053797 entropy T*S EENTRO = 0.01183175 eigenvalues EBANDS = -573.72772661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12346102 eV energy without entropy = -89.13529278 energy(sigma->0) = -89.12740494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.2246694E-02 (-0.3349551E-03) number of electron 49.9999971 magnetization augmentation part 2.0467078 magnetization Broyden mixing: rms(total) = 0.11815E-01 rms(broyden)= 0.11814E-01 rms(prec ) = 0.23166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6099 2.7601 2.7601 0.9451 1.2807 1.2807 1.1213 1.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3099.53020074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76157407 PAW double counting = 5544.94005164 -5483.38726951 entropy T*S EENTRO = 0.01183292 eigenvalues EBANDS = -571.17358859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12570772 eV energy without entropy = -89.13754064 energy(sigma->0) = -89.12965203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 831 total energy-change (2. order) :-0.5322181E-02 (-0.1841988E-03) number of electron 49.9999971 magnetization augmentation part 2.0455417 magnetization Broyden mixing: rms(total) = 0.66483E-02 rms(broyden)= 0.66463E-02 rms(prec ) = 0.12376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7250 3.9286 2.3478 2.3478 0.9269 1.0863 1.0863 1.0382 1.0382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3101.13262347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76429590 PAW double counting = 5535.02544223 -5473.46611587 entropy T*S EENTRO = 0.01184831 eigenvalues EBANDS = -569.58576950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13102990 eV energy without entropy = -89.14287821 energy(sigma->0) = -89.13497934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.2349986E-02 (-0.6977702E-04) number of electron 49.9999971 magnetization augmentation part 2.0446792 magnetization Broyden mixing: rms(total) = 0.46133E-02 rms(broyden)= 0.46124E-02 rms(prec ) = 0.79939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7730 4.6184 2.5815 2.3060 1.1851 1.1851 0.9096 1.0586 1.0563 1.0563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.25601459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79952889 PAW double counting = 5545.69634810 -5484.13828243 entropy T*S EENTRO = 0.01184821 eigenvalues EBANDS = -568.49870055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13337988 eV energy without entropy = -89.14522809 energy(sigma->0) = -89.13732929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.2963428E-02 (-0.7226291E-04) number of electron 49.9999971 magnetization augmentation part 2.0446671 magnetization Broyden mixing: rms(total) = 0.31775E-02 rms(broyden)= 0.31751E-02 rms(prec ) = 0.50000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8100 5.5527 2.6837 2.1356 1.6260 1.0540 1.0540 1.1227 1.1227 0.8985 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.48690953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79244820 PAW double counting = 5541.73331818 -5480.17671513 entropy T*S EENTRO = 0.01184697 eigenvalues EBANDS = -568.26222450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13634331 eV energy without entropy = -89.14819028 energy(sigma->0) = -89.14029230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9832592E-03 (-0.9650208E-05) number of electron 49.9999971 magnetization augmentation part 2.0450036 magnetization Broyden mixing: rms(total) = 0.21485E-02 rms(broyden)= 0.21483E-02 rms(prec ) = 0.34117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9216 6.3007 2.9698 2.4031 2.0354 0.9260 1.0403 1.0403 1.1384 1.1384 1.0727 1.0727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.45641119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78576161 PAW double counting = 5541.37009013 -5479.81263712 entropy T*S EENTRO = 0.01184791 eigenvalues EBANDS = -568.28787041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13732657 eV energy without entropy = -89.14917448 energy(sigma->0) = -89.14127588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1042183E-02 (-0.1801929E-04) number of electron 49.9999971 magnetization augmentation part 2.0452649 magnetization Broyden mixing: rms(total) = 0.10022E-02 rms(broyden)= 0.10004E-02 rms(prec ) = 0.16359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9415 6.7076 3.1406 2.2716 2.2716 1.6688 1.0495 1.0495 1.1272 1.1272 0.9096 0.9876 0.9876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.48816949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78346790 PAW double counting = 5542.94162362 -5481.38431015 entropy T*S EENTRO = 0.01184894 eigenvalues EBANDS = -568.25472207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13836875 eV energy without entropy = -89.15021770 energy(sigma->0) = -89.14231840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3977384E-03 (-0.3761180E-05) number of electron 49.9999971 magnetization augmentation part 2.0451321 magnetization Broyden mixing: rms(total) = 0.59655E-03 rms(broyden)= 0.59631E-03 rms(prec ) = 0.89468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9835 7.2540 3.7452 2.6304 2.1682 1.5057 1.0659 1.0659 1.1179 1.1179 1.1230 1.1230 0.9455 0.9229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.46364009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78265626 PAW double counting = 5543.31853584 -5481.76151453 entropy T*S EENTRO = 0.01184757 eigenvalues EBANDS = -568.27854402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13876649 eV energy without entropy = -89.15061406 energy(sigma->0) = -89.14271568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1175546E-03 (-0.1187226E-05) number of electron 49.9999971 magnetization augmentation part 2.0451424 magnetization Broyden mixing: rms(total) = 0.36855E-03 rms(broyden)= 0.36837E-03 rms(prec ) = 0.53261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0172 7.3229 4.0915 2.5887 2.1181 1.8594 1.8594 1.0656 1.0656 1.1401 1.1401 1.1215 0.9731 0.9731 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.46129397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78224515 PAW double counting = 5543.42622450 -5481.86905869 entropy T*S EENTRO = 0.01184704 eigenvalues EBANDS = -568.28074058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13888405 eV energy without entropy = -89.15073109 energy(sigma->0) = -89.14283306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8705162E-04 (-0.1495028E-05) number of electron 49.9999971 magnetization augmentation part 2.0451031 magnetization Broyden mixing: rms(total) = 0.36039E-03 rms(broyden)= 0.36018E-03 rms(prec ) = 0.47645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0187 7.6369 4.5941 2.7745 2.5551 1.9634 1.0683 1.0683 1.4310 1.0736 1.0736 1.1156 1.1156 0.9033 0.9539 0.9539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.45515812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78223408 PAW double counting = 5543.22761754 -5481.67046901 entropy T*S EENTRO = 0.01184725 eigenvalues EBANDS = -568.28693533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13897110 eV energy without entropy = -89.15081834 energy(sigma->0) = -89.14292018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1517928E-04 (-0.2067357E-06) number of electron 49.9999971 magnetization augmentation part 2.0450818 magnetization Broyden mixing: rms(total) = 0.29518E-03 rms(broyden)= 0.29516E-03 rms(prec ) = 0.37888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0044 7.7097 4.7349 2.7973 2.6052 1.9985 1.2628 1.2628 1.5053 1.0594 1.0594 1.1235 1.1235 0.9917 0.9917 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.45295592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78223091 PAW double counting = 5543.26088169 -5481.70375440 entropy T*S EENTRO = 0.01184728 eigenvalues EBANDS = -568.28912833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13898628 eV energy without entropy = -89.15083356 energy(sigma->0) = -89.14293537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.6133024E-05 (-0.2818869E-06) number of electron 49.9999971 magnetization augmentation part 2.0450818 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.61674130 -Hartree energ DENC = -3102.45569649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78234635 PAW double counting = 5543.24602481 -5481.68894802 entropy T*S EENTRO = 0.01184734 eigenvalues EBANDS = -568.28645891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13899241 eV energy without entropy = -89.15083975 energy(sigma->0) = -89.14294153 -------------------------------------------------------------------------------------------------------- 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 -79.5532 2 -79.1313 3 -79.9924 4 -80.7552 5 -93.1667 6 -92.8800 7 -93.6131 8 -92.9714 9 -39.7801 10 -39.7365 11 -39.4529 12 -39.3895 13 -40.0409 14 -40.0377 15 -38.8854 16 -39.0532 17 -39.4116 18 -43.9321 E-fermi : -5.1676 XC(G=0): -2.5889 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1453 2.00000 2 -24.1571 2.00000 3 -23.6272 2.00000 4 -22.9989 2.00000 5 -14.6811 2.00000 6 -13.4567 2.00000 7 -13.1194 2.00000 8 -11.7393 2.00000 9 -10.6048 2.00000 10 -10.2797 2.00000 11 -9.6464 2.00000 12 -9.2899 2.00000 13 -9.2177 2.00000 14 -8.8616 2.00000 15 -8.4634 2.00000 16 -8.3375 2.00000 17 -8.1820 2.00000 18 -7.5449 2.00000 19 -7.3334 2.00000 20 -7.0157 2.00000 21 -6.7446 2.00000 22 -6.4221 2.00000 23 -6.2077 2.00000 24 -5.7213 2.00064 25 -5.3320 1.99084 26 -0.0894 -0.00000 27 0.1082 -0.00000 28 0.2072 0.00000 29 0.6672 0.00000 30 0.8556 0.00000 31 1.1116 0.00000 32 1.3403 0.00000 33 1.5175 0.00000 34 1.5786 0.00000 35 1.6222 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1459 2.00000 2 -24.1575 2.00000 3 -23.6278 2.00000 4 -22.9994 2.00000 5 -14.6814 2.00000 6 -13.4572 2.00000 7 -13.1196 2.00000 8 -11.7399 2.00000 9 -10.6044 2.00000 10 -10.2800 2.00000 11 -9.6473 2.00000 12 -9.2901 2.00000 13 -9.2194 2.00000 14 -8.8608 2.00000 15 -8.4643 2.00000 16 -8.3378 2.00000 17 -8.1827 2.00000 18 -7.5455 2.00000 19 -7.3343 2.00000 20 -7.0171 2.00000 21 -6.7456 2.00000 22 -6.4235 2.00000 23 -6.2082 2.00000 24 -5.7227 2.00062 25 -5.3331 1.99338 26 0.0510 -0.00000 27 0.1444 -0.00000 28 0.2205 0.00000 29 0.6326 0.00000 30 0.7164 0.00000 31 1.0338 0.00000 32 1.1522 0.00000 33 1.4525 0.00000 34 1.5455 0.00000 35 1.7207 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1330.94525 -3619.18684 -1015.30890 129.96346 177.66018 1169.00517 n-local 12.98915 14.77465 16.19340 -2.11584 0.73606 1.92445 augment 8.06416 5.99569 8.05564 0.63275 0.29896 0.40854 Kinetic 758.80919 715.20052 765.09036 7.23817 6.04982 13.55212 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1153829 -4.4298468 -2.1444495 0.9473038 -0.8043448 -1.4980216 in kB -3.3892186 -7.0974001 -3.4357884 1.5177487 -1.2887031 -2.4000963 external PRESSURE = -4.6408024 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.509E+02 0.202E+03 0.724E+02 0.562E+02 -.222E+03 -.824E+02 -.494E+01 0.198E+02 0.982E+01 0.148E-03 -.128E-02 -.712E-03 -.905E+02 -.361E+02 0.138E+03 0.834E+02 0.379E+02 -.146E+03 0.697E+01 -.140E+01 0.797E+01 -.531E-03 0.170E-03 -.561E-03 0.598E+02 0.698E+02 -.190E+03 -.523E+02 -.775E+02 0.207E+03 -.756E+01 0.794E+01 -.174E+02 -.355E-04 -.227E-03 0.268E-03 0.907E+02 -.112E+03 -.316E+01 -.814E+02 0.973E+02 -.721E+01 -.935E+01 0.143E+02 0.104E+02 0.171E-03 -.207E-03 -.658E-03 0.119E+03 0.144E+03 -.150E+02 -.121E+03 -.146E+03 0.139E+02 0.207E+01 0.256E+01 0.110E+01 0.305E-03 -.374E-03 -.486E-03 -.174E+03 0.686E+02 0.487E+02 0.178E+03 -.678E+02 -.486E+02 -.367E+01 -.793E+00 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-0.086605 -0.077207 0.070066 3.31697 2.25607 5.74529 -0.033230 0.065011 0.058488 5.89448 3.29363 4.43359 -0.096923 0.007624 0.049033 2.89100 5.16462 6.83627 -0.252669 -0.152117 0.399802 5.03565 6.44545 4.28690 0.045866 0.101728 -0.018959 3.27564 1.06864 6.62630 -0.001041 -0.099828 0.031349 2.15492 2.32790 4.82994 -0.151728 -0.028624 -0.071908 6.52984 2.76872 3.18841 -0.090523 -0.007763 0.106424 6.86622 3.38270 5.56019 0.064294 -0.089280 0.002405 1.42000 5.39991 6.77521 0.015489 -0.106530 0.132621 3.51357 5.72300 8.07412 -0.047567 -0.079343 -0.146425 3.93666 7.67186 4.31658 0.447405 -0.197231 -0.257140 5.33495 6.76890 2.86839 0.291481 0.017827 -0.173420 5.98994 6.96187 5.32094 -0.042038 -0.045616 -0.214877 3.22746 6.92333 5.17947 -0.245882 -0.191035 0.312344 ----------------------------------------------------------------------------------- total drift: 0.008648 0.002042 0.022449 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1389924118 eV energy without entropy= -89.1508397515 energy(sigma->0) = -89.14294153 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.967 0.005 4.211 2 1.232 2.975 0.004 4.212 3 1.237 2.969 0.005 4.211 4 1.249 2.962 0.008 4.218 5 0.675 0.962 0.306 1.943 6 0.669 0.953 0.309 1.931 7 0.676 0.952 0.289 1.917 8 0.659 0.887 0.225 1.771 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.151 15 0.148 0.000 0.000 0.149 16 0.153 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.134 0.006 0.000 0.140 -------------------------------------------------- tot 9.13 15.64 1.15 25.92 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 157.100 User time (sec): 156.272 System time (sec): 0.828 Elapsed time (sec): 157.203 Maximum memory used (kb): 890528. Average memory used (kb): N/A Minor page faults: 178474 Major page faults: 0 Voluntary context switches: 2510