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 10:19:01 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 0.473 0.210 0.496- 5 1.64 6 1.64 2 0.571 0.449 0.414- 6 1.64 8 1.64 3 0.323 0.354 0.670- 7 1.64 5 1.64 4 0.372 0.584 0.538- 7 1.64 8 1.65 5 0.333 0.214 0.583- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.607 0.292 0.448- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.300 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.513 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.101 0.679- 5 1.49 10 0.219 0.206 0.488- 5 1.49 11 0.658 0.229 0.324- 6 1.49 12 0.708 0.288 0.558- 6 1.49 13 0.155 0.546 0.660- 7 1.49 14 0.361 0.570 0.793- 7 1.49 15 0.312 0.919 0.439- 18 0.74 16 0.481 0.668 0.325- 8 1.48 17 0.614 0.670 0.534- 8 1.49 18 0.275 0.859 0.462- 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) 0.472539650 0.210410150 0.495632080 0.571003540 0.448632210 0.414447800 0.323066940 0.353599780 0.669625920 0.372264470 0.584157900 0.537846820 0.333460580 0.214438300 0.582909250 0.606901650 0.292271210 0.448047690 0.300357800 0.516245720 0.668807390 0.512641520 0.597241710 0.451807100 0.334112530 0.101278880 0.679160380 0.219237480 0.206137280 0.487705920 0.657697380 0.229118760 0.323562540 0.707610720 0.287642960 0.558000230 0.155107340 0.546336170 0.660494490 0.361442560 0.569854250 0.793229880 0.312437030 0.918786940 0.438881800 0.481168900 0.667556820 0.325088020 0.613708930 0.670170060 0.533648000 0.275327230 0.858638750 0.462162360 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) 0.47253965 0.21041015 0.49563208 0.57100354 0.44863221 0.41444780 0.32306694 0.35359978 0.66962592 0.37226447 0.58415790 0.53784682 0.33346058 0.21443830 0.58290925 0.60690165 0.29227121 0.44804769 0.30035780 0.51624572 0.66880739 0.51264152 0.59724171 0.45180710 0.33411253 0.10127888 0.67916038 0.21923748 0.20613728 0.48770592 0.65769738 0.22911876 0.32356254 0.70761072 0.28764296 0.55800023 0.15510734 0.54633617 0.66049449 0.36144256 0.56985425 0.79322988 0.31243703 0.91878694 0.43888180 0.48116890 0.66755682 0.32508802 0.61370893 0.67017006 0.53364800 0.27532723 0.85863875 0.46216236 position of ions in cartesian coordinates (Angst): 4.72539650 2.10410150 4.95632080 5.71003540 4.48632210 4.14447800 3.23066940 3.53599780 6.69625920 3.72264470 5.84157900 5.37846820 3.33460580 2.14438300 5.82909250 6.06901650 2.92271210 4.48047690 3.00357800 5.16245720 6.68807390 5.12641520 5.97241710 4.51807100 3.34112530 1.01278880 6.79160380 2.19237480 2.06137280 4.87705920 6.57697380 2.29118760 3.23562540 7.07610720 2.87642960 5.58000230 1.55107340 5.46336170 6.60494490 3.61442560 5.69854250 7.93229880 3.12437030 9.18786940 4.38881800 4.81168900 6.67556820 3.25088020 6.13708930 6.70170060 5.33648000 2.75327230 8.58638750 4.62162360 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1346 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3742200E+03 (-0.1428279E+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 = 1071.18085584 -Hartree energ DENC = -2862.18547049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01961722 eigenvalues EBANDS = -267.57740347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.22002076 eV energy without entropy = 374.20040354 energy(sigma->0) = 374.21348169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3708609E+03 (-0.3581601E+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 = 1071.18085584 -Hartree energ DENC = -2862.18547049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00149139 eigenvalues EBANDS = -638.42022265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.35907575 eV energy without entropy = 3.35758437 energy(sigma->0) = 3.35857862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1001385E+03 (-0.9981578E+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 = 1071.18085584 -Hartree energ DENC = -2862.18547049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01409850 eigenvalues EBANDS = -738.57137183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.77946632 eV energy without entropy = -96.79356482 energy(sigma->0) = -96.78416582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4534470E+01 (-0.4523566E+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 = 1071.18085584 -Hartree energ DENC = -2862.18547049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01713512 eigenvalues EBANDS = -743.10887866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31393652 eV energy without entropy = -101.33107164 energy(sigma->0) = -101.31964823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8852423E-01 (-0.8848400E-01) number of electron 49.9999978 magnetization augmentation part 2.7062319 magnetization Broyden mixing: rms(total) = 0.22754E+01 rms(broyden)= 0.22745E+01 rms(prec ) = 0.27795E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -2862.18547049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05760367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01681431 eigenvalues EBANDS = -743.19708207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.40246076 eV energy without entropy = -101.41927506 energy(sigma->0) = -101.40806552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8714900E+01 (-0.3104387E+01) number of electron 49.9999982 magnetization augmentation part 2.1378643 magnetization Broyden mixing: rms(total) = 0.11924E+01 rms(broyden)= 0.11921E+01 rms(prec ) = 0.13251E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 1.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -2964.53513810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91561422 PAW double counting = 3160.66492636 -3099.06627197 entropy T*S EENTRO = 0.01788424 eigenvalues EBANDS = -637.50058280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68756102 eV energy without entropy = -92.70544526 energy(sigma->0) = -92.69352244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8757868E+00 (-0.1732904E+00) number of electron 49.9999982 magnetization augmentation part 2.0512467 magnetization Broyden mixing: rms(total) = 0.47949E+00 rms(broyden)= 0.47942E+00 rms(prec ) = 0.58319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.1144 1.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -2991.10760695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11424064 PAW double counting = 4884.99345735 -4823.52511510 entropy T*S EENTRO = 0.01564770 eigenvalues EBANDS = -612.11840491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81177424 eV energy without entropy = -91.82742194 energy(sigma->0) = -91.81699014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3767844E+00 (-0.5407117E-01) number of electron 49.9999982 magnetization augmentation part 2.0694305 magnetization Broyden mixing: rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00 rms(prec ) = 0.22200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1937 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3006.72538271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42064390 PAW double counting = 5654.03817774 -5592.58387972 entropy T*S EENTRO = 0.01421770 eigenvalues EBANDS = -597.41477377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43498981 eV energy without entropy = -91.44920751 energy(sigma->0) = -91.43972904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8191329E-01 (-0.1325382E-01) number of electron 49.9999981 magnetization augmentation part 2.0721596 magnetization Broyden mixing: rms(total) = 0.42294E-01 rms(broyden)= 0.42273E-01 rms(prec ) = 0.85150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5855 2.4465 1.0993 1.0993 1.6968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3022.44936987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42551081 PAW double counting = 5954.70389647 -5893.30232607 entropy T*S EENTRO = 0.01420220 eigenvalues EBANDS = -582.56099711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35307653 eV energy without entropy = -91.36727873 energy(sigma->0) = -91.35781059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8267740E-02 (-0.4707095E-02) number of electron 49.9999982 magnetization augmentation part 2.0609652 magnetization Broyden mixing: rms(total) = 0.30977E-01 rms(broyden)= 0.30965E-01 rms(prec ) = 0.53425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6516 2.4863 2.4863 0.9513 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3032.50759580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82184406 PAW double counting = 5967.97198901 -5906.58649682 entropy T*S EENTRO = 0.01457737 eigenvalues EBANDS = -572.87513364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34480879 eV energy without entropy = -91.35938615 energy(sigma->0) = -91.34966791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4768510E-02 (-0.1476370E-02) number of electron 49.9999982 magnetization augmentation part 2.0692101 magnetization Broyden mixing: rms(total) = 0.15025E-01 rms(broyden)= 0.15015E-01 rms(prec ) = 0.30173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6693 2.8366 1.9672 1.9672 0.9402 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3033.42910343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71399908 PAW double counting = 5885.80106397 -5824.36532870 entropy T*S EENTRO = 0.01446966 eigenvalues EBANDS = -571.90068491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34957730 eV energy without entropy = -91.36404696 energy(sigma->0) = -91.35440052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2856600E-02 (-0.2977704E-03) number of electron 49.9999981 magnetization augmentation part 2.0694522 magnetization Broyden mixing: rms(total) = 0.11874E-01 rms(broyden)= 0.11874E-01 rms(prec ) = 0.19760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8299 3.8326 2.5640 2.0792 0.9435 1.0608 1.1645 1.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3036.51583460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81815711 PAW double counting = 5904.01902048 -5842.58164264 entropy T*S EENTRO = 0.01446285 eigenvalues EBANDS = -568.92260414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35243390 eV energy without entropy = -91.36689675 energy(sigma->0) = -91.35725485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.3953884E-02 (-0.2966218E-03) number of electron 49.9999982 magnetization augmentation part 2.0651500 magnetization Broyden mixing: rms(total) = 0.58735E-02 rms(broyden)= 0.58671E-02 rms(prec ) = 0.95787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9236 4.8128 2.5898 2.1985 1.5766 1.1388 1.1388 0.9667 0.9667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.46109916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85054752 PAW double counting = 5911.05154774 -5849.61945022 entropy T*S EENTRO = 0.01453533 eigenvalues EBANDS = -567.00847603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35638778 eV energy without entropy = -91.37092311 energy(sigma->0) = -91.36123289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3069971E-02 (-0.6055964E-04) number of electron 49.9999982 magnetization augmentation part 2.0662683 magnetization Broyden mixing: rms(total) = 0.27623E-02 rms(broyden)= 0.27613E-02 rms(prec ) = 0.47011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0334 5.9253 2.7808 2.4321 1.7284 0.9445 1.1070 1.1070 1.1376 1.1376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.69755047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83992845 PAW double counting = 5911.07671229 -5849.64202398 entropy T*S EENTRO = 0.01451928 eigenvalues EBANDS = -566.76705036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35945775 eV energy without entropy = -91.37397704 energy(sigma->0) = -91.36429751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1953131E-02 (-0.1992752E-04) number of electron 49.9999981 magnetization augmentation part 2.0663816 magnetization Broyden mixing: rms(total) = 0.16176E-02 rms(broyden)= 0.16174E-02 rms(prec ) = 0.26466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0711 6.5789 2.9579 2.4419 2.1433 1.1352 1.1352 1.2671 0.9445 1.0537 1.0537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.88812181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84180808 PAW double counting = 5909.60297470 -5848.16967758 entropy T*S EENTRO = 0.01451586 eigenvalues EBANDS = -566.57891716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36141088 eV energy without entropy = -91.37592674 energy(sigma->0) = -91.36624950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.8402080E-03 (-0.1300361E-04) number of electron 49.9999981 magnetization augmentation part 2.0670725 magnetization Broyden mixing: rms(total) = 0.17238E-02 rms(broyden)= 0.17231E-02 rms(prec ) = 0.22452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0893 6.9917 3.3862 2.5346 2.0368 0.9458 0.9458 1.2356 1.1970 1.1970 1.2562 1.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.73097751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83049734 PAW double counting = 5904.93352706 -5843.49811360 entropy T*S EENTRO = 0.01450678 eigenvalues EBANDS = -566.72769819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36225109 eV energy without entropy = -91.37675787 energy(sigma->0) = -91.36708668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.2677164E-03 (-0.2996650E-05) number of electron 49.9999981 magnetization augmentation part 2.0668534 magnetization Broyden mixing: rms(total) = 0.83439E-03 rms(broyden)= 0.83417E-03 rms(prec ) = 0.11213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1443 7.4547 4.0630 2.6615 2.3972 1.8112 1.1509 1.1509 0.9372 0.9900 0.9900 1.0627 1.0627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.75845638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83278984 PAW double counting = 5907.55750886 -5846.12277386 entropy T*S EENTRO = 0.01451407 eigenvalues EBANDS = -566.70210837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36251881 eV energy without entropy = -91.37703288 energy(sigma->0) = -91.36735683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1479759E-03 (-0.2124195E-05) number of electron 49.9999981 magnetization augmentation part 2.0666651 magnetization Broyden mixing: rms(total) = 0.38317E-03 rms(broyden)= 0.38294E-03 rms(prec ) = 0.51928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1120 7.5920 4.2765 2.6200 2.4799 1.8210 1.1815 1.1815 1.1431 1.1431 1.1620 0.9622 0.9622 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.75150054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83287656 PAW double counting = 5907.58737057 -5846.15278680 entropy T*S EENTRO = 0.01451566 eigenvalues EBANDS = -566.70914927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36266678 eV energy without entropy = -91.37718244 energy(sigma->0) = -91.36750534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3635628E-04 (-0.7730277E-06) number of electron 49.9999981 magnetization augmentation part 2.0665613 magnetization Broyden mixing: rms(total) = 0.29798E-03 rms(broyden)= 0.29768E-03 rms(prec ) = 0.40767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1086 7.7811 4.5387 2.6357 2.6357 1.8322 1.8322 1.1528 1.1528 1.0986 1.0986 0.9362 0.9362 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.75539664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83309141 PAW double counting = 5907.67521968 -5846.24085973 entropy T*S EENTRO = 0.01451231 eigenvalues EBANDS = -566.70527720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36270314 eV energy without entropy = -91.37721545 energy(sigma->0) = -91.36754057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.2632363E-04 (-0.3919248E-06) number of electron 49.9999981 magnetization augmentation part 2.0665752 magnetization Broyden mixing: rms(total) = 0.31875E-03 rms(broyden)= 0.31872E-03 rms(prec ) = 0.40231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0882 7.8869 4.8757 2.9452 2.6090 2.0965 1.8953 0.9650 0.9650 1.1373 1.1373 1.0791 1.0791 0.9404 0.9404 0.7703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.75572716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83315503 PAW double counting = 5907.86501155 -5846.43072399 entropy T*S EENTRO = 0.01451237 eigenvalues EBANDS = -566.70496430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36272946 eV energy without entropy = -91.37724183 energy(sigma->0) = -91.36756692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3982672E-05 (-0.1049893E-06) number of electron 49.9999981 magnetization augmentation part 2.0665752 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.18085584 -Hartree energ DENC = -3038.75583580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83323569 PAW double counting = 5907.99700228 -5846.56271732 entropy T*S EENTRO = 0.01451352 eigenvalues EBANDS = -566.70493885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36273345 eV energy without entropy = -91.37724696 energy(sigma->0) = -91.36757128 -------------------------------------------------------------------------------------------------------- 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 -79.6845 2 -79.7380 3 -79.7220 4 -79.7126 5 -93.1328 6 -93.1505 7 -93.1377 8 -93.1758 9 -39.6682 10 -39.6440 11 -39.6842 12 -39.6336 13 -39.6960 14 -39.6756 15 -40.4461 16 -39.7139 17 -39.6817 18 -40.4461 E-fermi : -5.7035 XC(G=0): -2.6024 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3188 2.00000 2 -23.8009 2.00000 3 -23.7789 2.00000 4 -23.2380 2.00000 5 -14.3236 2.00000 6 -13.1237 2.00000 7 -13.0338 2.00000 8 -11.0870 2.00000 9 -10.2683 2.00000 10 -9.6295 2.00000 11 -9.3138 2.00000 12 -9.2049 2.00000 13 -9.1382 2.00000 14 -9.0861 2.00000 15 -8.7746 2.00000 16 -8.5666 2.00000 17 -8.1781 2.00000 18 -7.6396 2.00000 19 -7.5432 2.00000 20 -7.1897 2.00000 21 -7.0335 2.00000 22 -6.8441 2.00000 23 -6.1960 2.00273 24 -6.1617 2.00560 25 -5.8654 1.98488 26 0.1586 0.00000 27 0.3950 0.00000 28 0.5327 0.00000 29 0.5772 0.00000 30 0.7581 0.00000 31 1.3052 0.00000 32 1.4268 0.00000 33 1.4880 0.00000 34 1.5866 0.00000 35 1.7903 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3193 2.00000 2 -23.8013 2.00000 3 -23.7794 2.00000 4 -23.2386 2.00000 5 -14.3239 2.00000 6 -13.1239 2.00000 7 -13.0343 2.00000 8 -11.0875 2.00000 9 -10.2667 2.00000 10 -9.6316 2.00000 11 -9.3134 2.00000 12 -9.2063 2.00000 13 -9.1389 2.00000 14 -9.0866 2.00000 15 -8.7748 2.00000 16 -8.5671 2.00000 17 -8.1788 2.00000 18 -7.6400 2.00000 19 -7.5443 2.00000 20 -7.1910 2.00000 21 -7.0340 2.00000 22 -6.8450 2.00000 23 -6.1943 2.00284 24 -6.1612 2.00565 25 -5.8724 2.00114 26 0.2956 0.00000 27 0.3449 0.00000 28 0.5474 0.00000 29 0.6998 0.00000 30 0.7462 0.00000 31 0.9429 0.00000 32 1.4210 0.00000 33 1.5754 0.00000 34 1.6758 0.00000 35 1.7186 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3192 2.00000 2 -23.8014 2.00000 3 -23.7795 2.00000 4 -23.2384 2.00000 5 -14.3234 2.00000 6 -13.1242 2.00000 7 -13.0354 2.00000 8 -11.0863 2.00000 9 -10.2447 2.00000 10 -9.6068 2.00000 11 -9.4460 2.00000 12 -9.2427 2.00000 13 -9.1692 2.00000 14 -8.9536 2.00000 15 -8.7247 2.00000 16 -8.5675 2.00000 17 -8.1997 2.00000 18 -7.6424 2.00000 19 -7.5436 2.00000 20 -7.1915 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------------------------------------------------------------------------------------- Total -3.1528689 -2.5562659 -3.0267084 -0.0056352 -0.0407315 -0.0976791 in kB -5.0514550 -4.0955913 -4.8493236 -0.0090285 -0.0652591 -0.1564992 external PRESSURE = -4.6654566 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 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0.541E-05 -.507E-04 -.384E+02 -.334E+02 -.180E+02 0.405E+02 0.349E+02 0.197E+02 -.214E+01 -.155E+01 -.173E+01 -.173E-04 -.858E-05 -.112E-04 0.228E+02 0.907E+01 0.825E+00 -.255E+02 -.134E+02 0.859E+00 0.257E+01 0.418E+01 -.160E+01 0.694E-04 0.324E-04 0.191E-04 ----------------------------------------------------------------------------------------------- -.396E+01 -.724E+01 -.118E+02 -.639E-13 -.497E-13 -.860E-13 0.395E+01 0.724E+01 0.118E+02 0.733E-03 0.159E-03 0.122E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72540 2.10410 4.95632 0.040375 -0.014398 -0.021797 5.71004 4.48632 4.14448 0.034202 0.058960 -0.049301 3.23067 3.53600 6.69626 -0.012186 -0.026878 0.052601 3.72264 5.84158 5.37847 0.161106 0.078162 -0.159348 3.33461 2.14438 5.82909 -0.008205 -0.005909 -0.004560 6.06902 2.92271 4.48048 -0.014293 -0.043116 0.038098 3.00358 5.16246 6.68807 -0.019937 -0.024722 0.039947 5.12642 5.97242 4.51807 -0.136831 -0.056682 0.126853 3.34113 1.01279 6.79160 0.008241 0.013322 -0.009151 2.19237 2.06137 4.87706 -0.011148 -0.012040 0.006493 6.57697 2.29119 3.23563 -0.016008 -0.002176 0.019151 7.07611 2.87643 5.58000 -0.004944 0.008524 -0.025867 1.55107 5.46336 6.60494 -0.017566 0.010736 -0.010530 3.61443 5.69854 7.93230 0.003608 0.007643 0.028876 3.12437 9.18787 4.38882 0.120812 0.205561 -0.095153 4.81169 6.67557 3.25088 0.004310 0.011054 -0.000313 6.13709 6.70170 5.33648 -0.011843 -0.007472 -0.014812 2.75327 8.58639 4.62162 -0.119692 -0.200569 0.078814 ----------------------------------------------------------------------------------- total drift: -0.010753 0.003590 0.006887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3627334452 eV energy without entropy= -91.3772469610 energy(sigma->0) = -91.36757128 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.216 2 1.233 2.982 0.004 4.220 3 1.235 2.976 0.005 4.216 4 1.236 2.972 0.005 4.213 5 0.672 0.956 0.307 1.935 6 0.671 0.955 0.308 1.934 7 0.673 0.959 0.308 1.940 8 0.672 0.953 0.304 1.928 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.74 1.25 26.14 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 152.874 User time (sec): 152.162 System time (sec): 0.712 Elapsed time (sec): 153.008 Maximum memory used (kb): 891068. Average memory used (kb): N/A Minor page faults: 109841 Major page faults: 0 Voluntary context switches: 2128