vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:03:04 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 0.470 0.224 0.483- 6 1.63 5 1.64 2 0.546 0.464 0.400- 8 1.63 6 1.64 3 0.333 0.360 0.669- 5 1.62 7 1.64 4 0.365 0.590 0.548- 7 1.64 8 1.67 5 0.333 0.229 0.573- 9 1.48 10 1.49 3 1.62 1 1.64 6 0.599 0.314 0.441- 11 1.48 12 1.48 1 1.63 2 1.64 7 0.296 0.519 0.678- 14 1.48 13 1.48 3 1.64 4 1.64 8 0.500 0.611 0.452- 17 1.49 16 1.50 2 1.63 4 1.67 9 0.330 0.110 0.661- 5 1.48 10 0.216 0.233 0.481- 5 1.49 11 0.664 0.245 0.328- 6 1.48 12 0.694 0.328 0.553- 6 1.48 13 0.148 0.528 0.689- 7 1.48 14 0.344 0.564 0.810- 7 1.48 15 0.342 0.807 0.418- 18 0.74 16 0.501 0.681 0.319- 8 1.50 17 0.599 0.680 0.539- 8 1.49 18 0.330 0.788 0.488- 15 0.74 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) 0.469774150 0.223713900 0.483191020 0.546231130 0.463725920 0.399523390 0.332706800 0.359518150 0.668571330 0.365165750 0.589735990 0.548129690 0.332891390 0.228810340 0.573132840 0.598961500 0.314149080 0.440773280 0.295618070 0.518609180 0.678419980 0.500342670 0.611072530 0.451886130 0.330236530 0.109948100 0.661171690 0.216338050 0.232632780 0.481053190 0.664166860 0.244796750 0.328079570 0.693716750 0.328154890 0.553380550 0.148396760 0.527693860 0.689089800 0.344198520 0.563906790 0.810326160 0.341741020 0.806893520 0.417864170 0.500560510 0.680978260 0.319185310 0.598604950 0.680462350 0.539212780 0.330434750 0.787715590 0.488067110 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) 0.46977415 0.22371390 0.48319102 0.54623113 0.46372592 0.39952339 0.33270680 0.35951815 0.66857133 0.36516575 0.58973599 0.54812969 0.33289139 0.22881034 0.57313284 0.59896150 0.31414908 0.44077328 0.29561807 0.51860918 0.67841998 0.50034267 0.61107253 0.45188613 0.33023653 0.10994810 0.66117169 0.21633805 0.23263278 0.48105319 0.66416686 0.24479675 0.32807957 0.69371675 0.32815489 0.55338055 0.14839676 0.52769386 0.68908980 0.34419852 0.56390679 0.81032616 0.34174102 0.80689352 0.41786417 0.50056051 0.68097826 0.31918531 0.59860495 0.68046235 0.53921278 0.33043475 0.78771559 0.48806711 position of ions in cartesian coordinates (Angst): 4.69774150 2.23713900 4.83191020 5.46231130 4.63725920 3.99523390 3.32706800 3.59518150 6.68571330 3.65165750 5.89735990 5.48129690 3.32891390 2.28810340 5.73132840 5.98961500 3.14149080 4.40773280 2.95618070 5.18609180 6.78419980 5.00342670 6.11072530 4.51886130 3.30236530 1.09948100 6.61171690 2.16338050 2.32632780 4.81053190 6.64166860 2.44796750 3.28079570 6.93716750 3.28154890 5.53380550 1.48396760 5.27693860 6.89089800 3.44198520 5.63906790 8.10326160 3.41741020 8.06893520 4.17864170 5.00560510 6.80978260 3.19185310 5.98604950 6.80462350 5.39212780 3.30434750 7.87715590 4.88067110 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 4054 (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) : 0.3764398E+03 (-0.1432905E+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 = 1146.59402395 -Hartree energ DENC = -2933.48934690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54171005 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00598176 eigenvalues EBANDS = -269.92546620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.43975712 eV energy without entropy = 376.44573888 energy(sigma->0) = 376.44175104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3725838E+03 (-0.3594486E+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 = 1146.59402395 -Hartree energ DENC = -2933.48934690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54171005 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00522470 eigenvalues EBANDS = -642.52042777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.85600202 eV energy without entropy = 3.85077732 energy(sigma->0) = 3.85426045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1002313E+03 (-0.9989842E+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 = 1146.59402395 -Hartree energ DENC = -2933.48934690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54171005 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01529203 eigenvalues EBANDS = -742.76174723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.37525011 eV energy without entropy = -96.39054214 energy(sigma->0) = -96.38034746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4409726E+01 (-0.4398100E+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 = 1146.59402395 -Hartree energ DENC = -2933.48934690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54171005 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01948490 eigenvalues EBANDS = -747.17566651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.78497653 eV energy without entropy = -100.80446143 energy(sigma->0) = -100.79147150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8470287E-01 (-0.8467995E-01) number of electron 50.0000060 magnetization augmentation part 2.7098881 magnetization Broyden mixing: rms(total) = 0.22994E+01 rms(broyden)= 0.22985E+01 rms(prec ) = 0.28023E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -2933.48934690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54171005 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01907711 eigenvalues EBANDS = -747.25996159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.86967940 eV energy without entropy = -100.88875651 energy(sigma->0) = -100.87603844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) : 0.8779395E+01 (-0.3055756E+01) number of electron 50.0000055 magnetization augmentation part 2.1463520 magnetization Broyden mixing: rms(total) = 0.12052E+01 rms(broyden)= 0.12049E+01 rms(prec ) = 0.13393E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2055 1.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3036.23015690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.35267729 PAW double counting = 3189.84028569 -3128.25353550 entropy T*S EENTRO = 0.02223911 eigenvalues EBANDS = -641.05096941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.09028457 eV energy without entropy = -92.11252369 energy(sigma->0) = -92.09769761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9117862E+00 (-0.1721093E+00) number of electron 50.0000056 magnetization augmentation part 2.0549370 magnetization Broyden mixing: rms(total) = 0.48238E+00 rms(broyden)= 0.48231E+00 rms(prec ) = 0.58731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.1103 1.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3064.24326808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.59074710 PAW double counting = 4977.25740503 -4915.82125776 entropy T*S EENTRO = 0.01901832 eigenvalues EBANDS = -614.21031810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17849835 eV energy without entropy = -91.19751667 energy(sigma->0) = -91.18483779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3840056E+00 (-0.5614896E-01) number of electron 50.0000055 magnetization augmentation part 2.0740634 magnetization Broyden mixing: rms(total) = 0.16608E+00 rms(broyden)= 0.16606E+00 rms(prec ) = 0.22646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.1784 1.1129 1.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3080.23174535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87828951 PAW double counting = 5757.25077299 -5695.82971839 entropy T*S EENTRO = 0.01657377 eigenvalues EBANDS = -599.10784040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79449272 eV energy without entropy = -90.81106649 energy(sigma->0) = -90.80001731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8640714E-01 (-0.1338727E-01) number of electron 50.0000054 magnetization augmentation part 2.0767890 magnetization Broyden mixing: rms(total) = 0.43747E-01 rms(broyden)= 0.43723E-01 rms(prec ) = 0.88407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5552 2.4100 1.0985 1.0985 1.6136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3096.27718979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87060586 PAW double counting = 6067.11748136 -6005.75144071 entropy T*S EENTRO = 0.01644928 eigenvalues EBANDS = -583.91316672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70808557 eV energy without entropy = -90.72453485 energy(sigma->0) = -90.71356867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.1016827E-01 (-0.4184474E-02) number of electron 50.0000054 magnetization augmentation part 2.0670767 magnetization Broyden mixing: rms(total) = 0.29699E-01 rms(broyden)= 0.29686E-01 rms(prec ) = 0.54493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 2.4778 2.4778 0.9508 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3106.01623296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.25129096 PAW double counting = 6088.78633362 -6027.43496629 entropy T*S EENTRO = 0.01691811 eigenvalues EBANDS = -574.53043589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69791731 eV energy without entropy = -90.71483542 energy(sigma->0) = -90.70355668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4514247E-02 (-0.1168799E-02) number of electron 50.0000054 magnetization augmentation part 2.0737219 magnetization Broyden mixing: rms(total) = 0.15248E-01 rms(broyden)= 0.15241E-01 rms(prec ) = 0.30966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5885 2.5817 2.3944 0.9331 1.1673 1.1673 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3108.01559971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18334126 PAW double counting = 6003.21493437 -5941.81644719 entropy T*S EENTRO = 0.01679979 eigenvalues EBANDS = -572.51463523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70243155 eV energy without entropy = -90.71923135 energy(sigma->0) = -90.70803148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2303645E-02 (-0.1975336E-03) number of electron 50.0000054 magnetization augmentation part 2.0734612 magnetization Broyden mixing: rms(total) = 0.11367E-01 rms(broyden)= 0.11367E-01 rms(prec ) = 0.21578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7485 3.4225 2.5390 1.9417 0.9461 1.0722 1.1591 1.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3110.43478106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.26512732 PAW double counting = 6019.15491803 -5957.75582732 entropy T*S EENTRO = 0.01675551 eigenvalues EBANDS = -570.18010281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70473520 eV energy without entropy = -90.72149071 energy(sigma->0) = -90.71032037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4648715E-02 (-0.2849881E-03) number of electron 50.0000054 magnetization augmentation part 2.0704134 magnetization Broyden mixing: rms(total) = 0.58053E-02 rms(broyden)= 0.57996E-02 rms(prec ) = 0.10418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7191 3.8140 2.4777 2.1661 0.9421 1.1121 1.1121 1.0643 1.0643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3112.83318353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.30852743 PAW double counting = 6025.55737240 -5964.15721259 entropy T*S EENTRO = 0.01679841 eigenvalues EBANDS = -567.83086117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70938391 eV energy without entropy = -90.72618233 energy(sigma->0) = -90.71498338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1870080E-02 (-0.3534225E-04) number of electron 50.0000054 magnetization augmentation part 2.0711696 magnetization Broyden mixing: rms(total) = 0.33936E-02 rms(broyden)= 0.33930E-02 rms(prec ) = 0.68803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9099 5.2211 2.6606 2.3946 0.9423 1.1099 1.2592 1.2592 1.1711 1.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.11192389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.30601475 PAW double counting = 6023.96832372 -5962.56617735 entropy T*S EENTRO = 0.01678463 eigenvalues EBANDS = -567.55345100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71125399 eV energy without entropy = -90.72803863 energy(sigma->0) = -90.71684887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3376701E-02 (-0.6652822E-04) number of electron 50.0000054 magnetization augmentation part 2.0711127 magnetization Broyden mixing: rms(total) = 0.30728E-02 rms(broyden)= 0.30706E-02 rms(prec ) = 0.45685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8629 5.7751 2.7052 2.3214 1.6318 1.0661 1.0661 1.0948 1.0948 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.48516114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.30527868 PAW double counting = 6025.64278348 -5964.24330312 entropy T*S EENTRO = 0.01680788 eigenvalues EBANDS = -567.18021161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71463069 eV energy without entropy = -90.73143857 energy(sigma->0) = -90.72023332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.5670547E-03 (-0.5255023E-05) number of electron 50.0000054 magnetization augmentation part 2.0711532 magnetization Broyden mixing: rms(total) = 0.18942E-02 rms(broyden)= 0.18941E-02 rms(prec ) = 0.30762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 6.1742 2.6619 2.6139 1.7472 1.1747 1.1747 0.9028 1.0486 1.0486 1.1202 1.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.48592158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.30171234 PAW double counting = 6023.68832654 -5962.28824636 entropy T*S EENTRO = 0.01680547 eigenvalues EBANDS = -567.17704929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71519775 eV energy without entropy = -90.73200321 energy(sigma->0) = -90.72079957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.9794119E-03 (-0.2157063E-04) number of electron 50.0000054 magnetization augmentation part 2.0711952 magnetization Broyden mixing: rms(total) = 0.17341E-02 rms(broyden)= 0.17321E-02 rms(prec ) = 0.24024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9806 6.9984 3.2646 2.5091 2.1379 1.1305 1.1305 1.3708 1.1383 1.1383 0.9175 1.0153 1.0153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.47854389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29931545 PAW double counting = 6024.33544412 -5962.93507709 entropy T*S EENTRO = 0.01679036 eigenvalues EBANDS = -567.18328126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71617716 eV energy without entropy = -90.73296752 energy(sigma->0) = -90.72177395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3252251E-03 (-0.4619301E-05) number of electron 50.0000054 magnetization augmentation part 2.0713823 magnetization Broyden mixing: rms(total) = 0.98948E-03 rms(broyden)= 0.98921E-03 rms(prec ) = 0.12766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9815 7.3703 3.6140 2.4537 2.4537 1.0573 1.0573 1.4131 1.1158 1.1158 1.1295 1.1295 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.39362666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29430073 PAW double counting = 6022.61824517 -5961.21746415 entropy T*S EENTRO = 0.01679503 eigenvalues EBANDS = -567.26392765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71650239 eV energy without entropy = -90.73329742 energy(sigma->0) = -90.72210073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1134733E-03 (-0.1588542E-05) number of electron 50.0000054 magnetization augmentation part 2.0714147 magnetization Broyden mixing: rms(total) = 0.62291E-03 rms(broyden)= 0.62274E-03 rms(prec ) = 0.81170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0277 7.4978 4.3156 2.6342 2.3682 1.8865 1.1185 1.1185 1.1702 1.1702 1.1391 1.1391 0.9564 0.9564 0.9171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.38221874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29360213 PAW double counting = 6022.71286387 -5961.31183039 entropy T*S EENTRO = 0.01679652 eigenvalues EBANDS = -567.27500440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71661586 eV energy without entropy = -90.73341238 energy(sigma->0) = -90.72221470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 454 total energy-change (2. order) :-0.7416490E-04 (-0.1416983E-05) number of electron 50.0000054 magnetization augmentation part 2.0712471 magnetization Broyden mixing: rms(total) = 0.24632E-03 rms(broyden)= 0.24569E-03 rms(prec ) = 0.34305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9640 7.6023 4.3878 2.6220 2.4733 1.8007 1.1195 1.1195 1.1351 1.1351 1.0292 1.0292 1.0811 1.0811 0.9565 0.8874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.39866450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29537318 PAW double counting = 6023.82714308 -5962.42657476 entropy T*S EENTRO = 0.01679995 eigenvalues EBANDS = -567.25994211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71669002 eV energy without entropy = -90.73348997 energy(sigma->0) = -90.72229001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1619153E-04 (-0.2435658E-06) number of electron 50.0000054 magnetization augmentation part 2.0712399 magnetization Broyden mixing: rms(total) = 0.20227E-03 rms(broyden)= 0.20221E-03 rms(prec ) = 0.27028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0134 7.8198 4.6791 2.5921 2.5921 2.0416 1.6701 1.1334 1.1334 1.2743 1.2743 1.1525 1.1525 0.9573 0.9573 0.9080 0.8772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.39735790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29525212 PAW double counting = 6023.57015727 -5962.16958678 entropy T*S EENTRO = 0.01680003 eigenvalues EBANDS = -567.26114609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71670622 eV energy without entropy = -90.73350624 energy(sigma->0) = -90.72230622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.1947120E-04 (-0.3601167E-06) number of electron 50.0000054 magnetization augmentation part 2.0712441 magnetization Broyden mixing: rms(total) = 0.21604E-03 rms(broyden)= 0.21594E-03 rms(prec ) = 0.27693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9784 7.8885 4.8663 2.8562 2.6453 2.1619 1.7168 1.1447 1.1447 1.1139 1.1139 1.1073 1.1073 0.9311 0.9311 0.9086 0.9977 0.9977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.39949109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29546138 PAW double counting = 6023.44275255 -5962.04227859 entropy T*S EENTRO = 0.01679811 eigenvalues EBANDS = -567.25914317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71672569 eV energy without entropy = -90.73352380 energy(sigma->0) = -90.72232506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1519609E-05 (-0.5559758E-07) number of electron 50.0000054 magnetization augmentation part 2.0712441 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.59402395 -Hartree energ DENC = -3113.39947470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.29546840 PAW double counting = 6023.50769546 -5962.10720537 entropy T*S EENTRO = 0.01679734 eigenvalues EBANDS = -567.25918347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71672721 eV energy without entropy = -90.73352455 energy(sigma->0) = -90.72232632 -------------------------------------------------------------------------------------------------------- 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 -79.6041 2 -79.6815 3 -79.6583 4 -79.8210 5 -92.9753 6 -93.0309 7 -93.1690 8 -93.2978 9 -39.5788 10 -39.5927 11 -39.7211 12 -39.6350 13 -39.7581 14 -39.6926 15 -40.6144 16 -39.6779 17 -39.6895 18 -40.7384 E-fermi : -5.7158 XC(G=0): -2.5706 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4003 2.00000 2 -23.8388 2.00000 3 -23.8031 2.00000 4 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-.101E+01 0.145E+02 0.128E+02 0.118E-02 0.568E-04 0.235E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69774 2.23714 4.83191 -0.032653 -0.303512 0.015205 5.46231 4.63726 3.99523 0.409700 -0.412198 -0.087335 3.32707 3.59518 6.68571 -0.002790 0.143063 0.508714 3.65166 5.89736 5.48130 0.080870 0.214183 -0.264556 3.32891 2.28810 5.73133 -0.049273 -0.544020 -0.232979 5.98962 3.14149 4.40773 -0.030298 -0.004402 0.080420 2.95618 5.18609 6.78420 0.106974 -0.421268 0.165464 5.00343 6.11073 4.51886 0.029793 0.034089 0.118032 3.30237 1.09948 6.61172 -0.011790 -0.145642 0.019985 2.16338 2.32633 4.81053 -0.073334 -0.018018 -0.063579 6.64167 2.44797 3.28080 0.028189 0.071640 -0.244799 6.93717 3.28155 5.53381 0.128340 -0.009830 0.229449 1.48397 5.27694 6.89090 -0.215394 0.286002 -0.512912 3.44199 5.63907 8.10326 0.406926 0.298703 -0.008590 3.41741 8.06894 4.17864 -0.020044 0.538393 -0.555904 5.00561 6.80978 3.19185 -0.625459 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2.973 0.004 4.211 5 0.675 0.976 0.321 1.972 6 0.674 0.972 0.315 1.961 7 0.672 0.967 0.313 1.951 8 0.670 0.941 0.299 1.911 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.154 0.001 0.000 0.155 13 0.153 0.001 0.000 0.154 14 0.154 0.001 0.000 0.154 15 0.162 0.001 0.000 0.164 16 0.150 0.001 0.000 0.151 17 0.152 0.001 0.000 0.153 18 0.160 0.002 0.000 0.161 -------------------------------------------------- tot 9.18 15.79 1.27 26.24 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.479 User time (sec): 161.599 System time (sec): 0.880 Elapsed time (sec): 162.620 Maximum memory used (kb): 893612. Average memory used (kb): N/A Minor page faults: 147463 Major page faults: 0 Voluntary context switches: 2710