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 03:40:15 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 0.471 0.241 0.492- 6 1.64 5 1.64 2 0.599 0.468 0.420- 8 1.65 6 1.65 3 0.309 0.349 0.681- 7 1.65 5 1.65 4 0.354 0.548 0.511- 7 1.64 8 1.65 5 0.332 0.222 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.616 0.307 0.451- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.292 0.512 0.658- 14 1.50 13 1.50 4 1.64 3 1.65 8 0.496 0.596 0.441- 16 1.49 17 1.50 2 1.65 4 1.65 9 0.339 0.099 0.661- 5 1.49 10 0.220 0.215 0.479- 5 1.49 11 0.663 0.236 0.331- 6 1.48 12 0.711 0.284 0.563- 6 1.49 13 0.147 0.548 0.658- 7 1.50 14 0.371 0.587 0.760- 7 1.50 15 0.349 0.884 0.486- 18 0.74 16 0.449 0.660 0.315- 8 1.49 17 0.571 0.691 0.528- 8 1.50 18 0.319 0.825 0.520- 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) 0.471475300 0.240597370 0.491861080 0.598768430 0.468066220 0.419610860 0.308916520 0.348896600 0.680763450 0.354356650 0.548482900 0.510540840 0.332419370 0.222280370 0.577201690 0.615505570 0.306809370 0.451162720 0.292101780 0.511536230 0.657761830 0.496480840 0.595843730 0.440586990 0.339325920 0.099390360 0.660606880 0.220287260 0.215313860 0.479142400 0.663468400 0.235531510 0.330570080 0.711087780 0.284118430 0.562852720 0.146920620 0.548326440 0.657641900 0.370892900 0.587164000 0.760204190 0.349335920 0.883598510 0.486345590 0.448523770 0.660120500 0.315422010 0.571165600 0.691326990 0.528320030 0.319053360 0.825114450 0.520462600 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) 0.47147530 0.24059737 0.49186108 0.59876843 0.46806622 0.41961086 0.30891652 0.34889660 0.68076345 0.35435665 0.54848290 0.51054084 0.33241937 0.22228037 0.57720169 0.61550557 0.30680937 0.45116272 0.29210178 0.51153623 0.65776183 0.49648084 0.59584373 0.44058699 0.33932592 0.09939036 0.66060688 0.22028726 0.21531386 0.47914240 0.66346840 0.23553151 0.33057008 0.71108778 0.28411843 0.56285272 0.14692062 0.54832644 0.65764190 0.37089290 0.58716400 0.76020419 0.34933592 0.88359851 0.48634559 0.44852377 0.66012050 0.31542201 0.57116560 0.69132699 0.52832003 0.31905336 0.82511445 0.52046260 position of ions in cartesian coordinates (Angst): 4.71475300 2.40597370 4.91861080 5.98768430 4.68066220 4.19610860 3.08916520 3.48896600 6.80763450 3.54356650 5.48482900 5.10540840 3.32419370 2.22280370 5.77201690 6.15505570 3.06809370 4.51162720 2.92101780 5.11536230 6.57761830 4.96480840 5.95843730 4.40586990 3.39325920 0.99390360 6.60606880 2.20287260 2.15313860 4.79142400 6.63468400 2.35531510 3.30570080 7.11087780 2.84118430 5.62852720 1.46920620 5.48326440 6.57641900 3.70892900 5.87164000 7.60204190 3.49335920 8.83598510 4.86345590 4.48523770 6.60120500 3.15422010 5.71165600 6.91326990 5.28320030 3.19053360 8.25114450 5.20462600 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 4067 (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) : 0.3712447E+03 (-0.1431632E+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 = 1108.34413239 -Hartree energ DENC = -2900.42274254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15254079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00158125 eigenvalues EBANDS = -269.55243388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.24473350 eV energy without entropy = 371.24631475 energy(sigma->0) = 371.24526059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3678653E+03 (-0.3553537E+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 = 1108.34413239 -Hartree energ DENC = -2900.42274254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15254079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00735777 eigenvalues EBANDS = -637.42663927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.37946714 eV energy without entropy = 3.37210937 energy(sigma->0) = 3.37701455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9977839E+02 (-0.9945191E+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 = 1108.34413239 -Hartree energ DENC = -2900.42274254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15254079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01675527 eigenvalues EBANDS = -737.21442261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.39891871 eV energy without entropy = -96.41567398 energy(sigma->0) = -96.40450380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4589055E+01 (-0.4576978E+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 = 1108.34413239 -Hartree energ DENC = -2900.42274254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15254079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02175816 eigenvalues EBANDS = -741.80848064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98797384 eV energy without entropy = -101.00973201 energy(sigma->0) = -100.99522656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9430454E-01 (-0.9423475E-01) number of electron 50.0000310 magnetization augmentation part 2.6908510 magnetization Broyden mixing: rms(total) = 0.22578E+01 rms(broyden)= 0.22569E+01 rms(prec ) = 0.27594E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -2900.42274254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15254079 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02138492 eigenvalues EBANDS = -741.90241194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08227838 eV energy without entropy = -101.10366330 energy(sigma->0) = -101.08940669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8578426E+01 (-0.3053304E+01) number of electron 50.0000263 magnetization augmentation part 2.1238589 magnetization Broyden mixing: rms(total) = 0.11837E+01 rms(broyden)= 0.11833E+01 rms(prec ) = 0.13156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3001.51233111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93564093 PAW double counting = 3141.02998604 -3079.39786971 entropy T*S EENTRO = 0.02263371 eigenvalues EBANDS = -637.56119619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.50385275 eV energy without entropy = -92.52648646 energy(sigma->0) = -92.51139732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8460892E+00 (-0.1729103E+00) number of electron 50.0000259 magnetization augmentation part 2.0376233 magnetization Broyden mixing: rms(total) = 0.47743E+00 rms(broyden)= 0.47737E+00 rms(prec ) = 0.58098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2740 1.1138 1.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3027.78780066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08654580 PAW double counting = 4834.56773865 -4773.05362541 entropy T*S EENTRO = 0.01957275 eigenvalues EBANDS = -612.46947821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65776351 eV energy without entropy = -91.67733625 energy(sigma->0) = -91.66428776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3689724E+00 (-0.5247131E-01) number of electron 50.0000260 magnetization augmentation part 2.0570627 magnetization Broyden mixing: rms(total) = 0.16442E+00 rms(broyden)= 0.16441E+00 rms(prec ) = 0.22318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 2.2001 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3043.20948056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36153693 PAW double counting = 5583.39696011 -5521.89120086 entropy T*S EENTRO = 0.01658285 eigenvalues EBANDS = -597.94247312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28879107 eV energy without entropy = -91.30537392 energy(sigma->0) = -91.29431869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8173714E-01 (-0.1296074E-01) number of electron 50.0000260 magnetization augmentation part 2.0590187 magnetization Broyden mixing: rms(total) = 0.42300E-01 rms(broyden)= 0.42280E-01 rms(prec ) = 0.84798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 2.4089 1.0955 1.0955 1.6341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3058.99158972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36216849 PAW double counting = 5883.46570351 -5822.01377769 entropy T*S EENTRO = 0.01594363 eigenvalues EBANDS = -583.02478574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20705393 eV energy without entropy = -91.22299757 energy(sigma->0) = -91.21236848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) : 0.8517370E-02 (-0.3921738E-02) number of electron 50.0000259 magnetization augmentation part 2.0493730 magnetization Broyden mixing: rms(total) = 0.28499E-01 rms(broyden)= 0.28489E-01 rms(prec ) = 0.52271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6502 2.4820 2.4820 0.9583 1.1644 1.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3068.30221721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72402582 PAW double counting = 5895.86516361 -5834.42647745 entropy T*S EENTRO = 0.01630657 eigenvalues EBANDS = -574.05462149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19853656 eV energy without entropy = -91.21484313 energy(sigma->0) = -91.20397209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4142606E-02 (-0.1004937E-02) number of electron 50.0000259 magnetization augmentation part 2.0552841 magnetization Broyden mixing: rms(total) = 0.13074E-01 rms(broyden)= 0.13067E-01 rms(prec ) = 0.29184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 2.7310 2.0653 1.5865 0.9682 1.1769 1.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3070.13847279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66325794 PAW double counting = 5821.11414571 -5759.63249098 entropy T*S EENTRO = 0.01647243 eigenvalues EBANDS = -572.20487505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20267917 eV energy without entropy = -91.21915159 energy(sigma->0) = -91.20816998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.2782554E-02 (-0.2253424E-03) number of electron 50.0000259 magnetization augmentation part 2.0549698 magnetization Broyden mixing: rms(total) = 0.93177E-02 rms(broyden)= 0.93170E-02 rms(prec ) = 0.19011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7486 3.4317 2.5499 1.9598 0.9764 1.0239 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3072.86350274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75555454 PAW double counting = 5837.12462876 -5775.64170801 entropy T*S EENTRO = 0.01639000 eigenvalues EBANDS = -569.57610786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20546172 eV energy without entropy = -91.22185172 energy(sigma->0) = -91.21092506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3870003E-02 (-0.1282513E-03) number of electron 50.0000259 magnetization augmentation part 2.0543766 magnetization Broyden mixing: rms(total) = 0.51552E-02 rms(broyden)= 0.51537E-02 rms(prec ) = 0.98008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7509 3.8222 2.4765 2.1693 0.9364 1.1294 1.1294 1.1721 1.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3074.56407850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76415997 PAW double counting = 5831.25968975 -5769.77182170 entropy T*S EENTRO = 0.01638271 eigenvalues EBANDS = -567.89294752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20933173 eV energy without entropy = -91.22571443 energy(sigma->0) = -91.21479263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2534474E-02 (-0.4306768E-04) number of electron 50.0000259 magnetization augmentation part 2.0539005 magnetization Broyden mixing: rms(total) = 0.28695E-02 rms(broyden)= 0.28681E-02 rms(prec ) = 0.58919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8686 5.1133 2.6074 2.3380 0.9250 1.0817 1.2097 1.2097 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.15689254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77436919 PAW double counting = 5837.42522569 -5775.93913453 entropy T*S EENTRO = 0.01651260 eigenvalues EBANDS = -567.31123019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21186620 eV energy without entropy = -91.22837880 energy(sigma->0) = -91.21737040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2111485E-02 (-0.2452467E-04) number of electron 50.0000259 magnetization augmentation part 2.0531930 magnetization Broyden mixing: rms(total) = 0.29121E-02 rms(broyden)= 0.29112E-02 rms(prec ) = 0.44105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9099 5.8588 2.7064 2.3250 1.8690 0.9414 0.9414 1.1057 1.1057 1.1230 1.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.50905721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78036667 PAW double counting = 5840.89312375 -5779.40953613 entropy T*S EENTRO = 0.01654048 eigenvalues EBANDS = -566.96469883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21397768 eV energy without entropy = -91.23051817 energy(sigma->0) = -91.21949118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1281000E-02 (-0.1286964E-04) number of electron 50.0000259 magnetization augmentation part 2.0536054 magnetization Broyden mixing: rms(total) = 0.10577E-02 rms(broyden)= 0.10572E-02 rms(prec ) = 0.20200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0224 6.8442 3.1625 2.4928 2.0969 1.1232 1.1232 1.1907 0.9433 0.9433 1.1630 1.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.47294173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77115882 PAW double counting = 5837.27755540 -5775.79307815 entropy T*S EENTRO = 0.01651178 eigenvalues EBANDS = -566.99374840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21525868 eV energy without entropy = -91.23177047 energy(sigma->0) = -91.22076261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.6676109E-03 (-0.8063169E-05) number of electron 50.0000259 magnetization augmentation part 2.0540938 magnetization Broyden mixing: rms(total) = 0.10897E-02 rms(broyden)= 0.10891E-02 rms(prec ) = 0.14930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0774 7.2515 3.7238 2.6214 2.1593 1.7912 1.1083 1.1083 1.1388 1.1388 0.9323 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.39543831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76559885 PAW double counting = 5835.95423643 -5774.46868043 entropy T*S EENTRO = 0.01649907 eigenvalues EBANDS = -567.06742548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21592629 eV energy without entropy = -91.23242536 energy(sigma->0) = -91.22142598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2435388E-03 (-0.2373166E-05) number of electron 50.0000259 magnetization augmentation part 2.0539092 magnetization Broyden mixing: rms(total) = 0.45174E-03 rms(broyden)= 0.45160E-03 rms(prec ) = 0.59507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1222 7.6604 4.2709 2.7182 2.4747 1.8483 1.1136 1.1136 1.1649 1.1649 1.1989 0.9701 0.9701 0.9203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.40791892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76713392 PAW double counting = 5836.69954400 -5775.21433826 entropy T*S EENTRO = 0.01651234 eigenvalues EBANDS = -567.05638649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21616983 eV energy without entropy = -91.23268217 energy(sigma->0) = -91.22167395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8012676E-04 (-0.1049900E-05) number of electron 50.0000259 magnetization augmentation part 2.0537652 magnetization Broyden mixing: rms(total) = 0.22393E-03 rms(broyden)= 0.22378E-03 rms(prec ) = 0.31927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1187 7.7387 4.6213 2.6416 2.6416 1.7900 1.7900 1.1147 1.1147 1.1549 1.1549 0.9521 0.9521 0.9973 0.9973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.40319192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76719406 PAW double counting = 5837.23693099 -5775.75180315 entropy T*S EENTRO = 0.01651602 eigenvalues EBANDS = -567.06117954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21624996 eV energy without entropy = -91.23276598 energy(sigma->0) = -91.22175530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.2619519E-04 (-0.3223495E-06) number of electron 50.0000259 magnetization augmentation part 2.0537593 magnetization Broyden mixing: rms(total) = 0.16333E-03 rms(broyden)= 0.16328E-03 rms(prec ) = 0.21111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1109 7.8765 4.8210 2.7085 2.7085 2.2722 1.8476 1.1272 1.1272 1.1587 1.1587 1.0586 1.0586 0.9115 0.9141 0.9141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.39737176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76684457 PAW double counting = 5837.23579534 -5775.75069528 entropy T*S EENTRO = 0.01650717 eigenvalues EBANDS = -567.06663978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21627616 eV energy without entropy = -91.23278333 energy(sigma->0) = -91.22177855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.7171303E-05 (-0.1448352E-06) number of electron 50.0000259 magnetization augmentation part 2.0537593 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.34413239 -Hartree energ DENC = -3075.39799573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76688902 PAW double counting = 5837.18260772 -5775.69749024 entropy T*S EENTRO = 0.01650165 eigenvalues EBANDS = -567.06607933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21628333 eV energy without entropy = -91.23278498 energy(sigma->0) = -91.22178388 -------------------------------------------------------------------------------------------------------- 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 -79.7197 2 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0.0000 band No. band energies occupation 1 -24.3556 2.00000 2 -23.8224 2.00000 3 -23.7678 2.00000 4 -23.2478 2.00000 5 -14.2173 2.00000 6 -13.1239 2.00000 7 -12.9137 2.00000 8 -11.0180 2.00000 9 -10.4091 2.00000 10 -9.6201 2.00000 11 -9.4712 2.00000 12 -9.3184 2.00000 13 -9.2067 2.00000 14 -9.0011 2.00000 15 -8.7356 2.00000 16 -8.5869 2.00000 17 -8.1409 2.00000 18 -7.7060 2.00000 19 -7.4790 2.00000 20 -7.2355 2.00000 21 -6.9823 2.00000 22 -6.8743 2.00000 23 -6.2426 2.00232 24 -6.1513 2.01389 25 -5.9073 1.99128 26 0.2899 0.00000 27 0.3372 0.00000 28 0.4691 0.00000 29 0.6782 0.00000 30 0.7392 0.00000 31 0.9908 0.00000 32 1.2732 0.00000 33 1.4710 0.00000 34 1.6378 0.00000 35 1.7177 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3554 2.00000 2 -23.8224 2.00000 3 -23.7678 2.00000 4 -23.2478 2.00000 5 -14.2165 2.00000 6 -13.1258 2.00000 7 -12.9147 2.00000 8 -11.0176 2.00000 9 -10.3485 2.00000 10 -9.6760 2.00000 11 -9.5722 2.00000 12 -9.3352 2.00000 13 -9.2422 2.00000 14 -8.8065 2.00000 15 -8.7367 2.00000 16 -8.5860 2.00000 17 -8.1820 2.00000 18 -7.7050 2.00000 19 -7.4758 2.00000 20 -7.2294 2.00000 21 -6.9794 2.00000 22 -6.8909 2.00000 23 -6.2442 2.00224 24 -6.1539 2.01329 25 -5.9009 1.97522 26 0.2656 0.00000 27 0.3155 0.00000 28 0.4629 0.00000 29 0.5616 0.00000 30 0.9272 0.00000 31 0.9487 0.00000 32 1.3485 0.00000 33 1.5978 0.00000 34 1.7356 0.00000 35 1.8153 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3555 2.00000 2 -23.8224 2.00000 3 -23.7677 2.00000 4 -23.2479 2.00000 5 -14.2173 2.00000 6 -13.1238 2.00000 7 -12.9136 2.00000 8 -11.0180 2.00000 9 -10.4104 2.00000 10 -9.6191 2.00000 11 -9.4726 2.00000 12 -9.3168 2.00000 13 -9.2063 2.00000 14 -9.0013 2.00000 15 -8.7369 2.00000 16 -8.5857 2.00000 17 -8.1415 2.00000 18 -7.7057 2.00000 19 -7.4788 2.00000 20 -7.2366 2.00000 21 -6.9811 2.00000 22 -6.8741 2.00000 23 -6.2445 2.00223 24 -6.1519 2.01375 25 -5.9035 1.98196 26 0.2231 0.00000 27 0.3890 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.0088932 -3.2207471 -2.0317160 0.4236450 -0.1046786 -0.8184944 in kB -6.4229577 -5.1602080 -3.2551693 0.6787545 -0.1677136 -1.3113732 external PRESSURE = -4.9461117 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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0.410E-04 -.104E-04 -.303E+02 -.396E+02 -.190E+02 0.318E+02 0.416E+02 0.207E+02 -.158E+01 -.199E+01 -.182E+01 -.596E-04 0.374E-04 0.202E-05 0.187E+02 -.657E+00 -.871E+01 -.210E+02 -.362E+01 0.112E+02 0.214E+01 0.407E+01 -.238E+01 0.605E-04 0.595E-04 0.671E-05 ----------------------------------------------------------------------------------------------- -.777E+00 -.103E+02 -.947E+01 0.107E-13 0.742E-13 0.284E-13 0.780E+00 0.103E+02 0.947E+01 -.785E-03 -.511E-05 -.693E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71475 2.40597 4.91861 -0.162385 -0.142540 0.091493 5.98768 4.68066 4.19611 -0.167669 -0.111229 -0.092470 3.08917 3.48897 6.80763 -0.026204 0.096793 0.036524 3.54357 5.48483 5.10541 0.196690 0.140151 -0.133655 3.32419 2.22280 5.77202 -0.006345 -0.001330 0.023240 6.15506 3.06809 4.51163 -0.069512 -0.048960 -0.026432 2.92102 5.11536 6.57762 -0.079560 -0.002187 0.149018 4.96481 5.95844 4.40587 -0.049559 0.115620 0.208728 3.39326 0.99390 6.60607 0.060009 0.035858 -0.025974 2.20287 2.15314 4.79142 0.030611 0.001023 0.020609 6.63468 2.35532 3.30570 0.018940 0.096426 -0.165492 7.11088 2.84118 5.62853 0.029410 0.185341 0.066387 1.46921 5.48326 6.57642 0.194419 -0.060711 0.037743 3.70893 5.87164 7.60204 -0.149612 -0.174371 0.049706 3.49336 8.83599 4.86346 0.126748 0.268608 -0.145849 4.48524 6.60120 3.15422 0.349944 -0.150631 -0.166944 5.71166 6.91327 5.28320 -0.131472 -0.033666 -0.060325 3.19053 8.25114 5.20463 -0.164452 -0.214194 0.133695 ----------------------------------------------------------------------------------- total drift: 0.002185 0.029002 0.000878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2162833270 eV energy without entropy= -91.2327849776 energy(sigma->0) = -91.22178388 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.984 0.004 4.221 2 1.236 2.966 0.005 4.207 3 1.240 2.960 0.006 4.206 4 1.239 2.968 0.005 4.213 5 0.672 0.953 0.303 1.927 6 0.671 0.955 0.307 1.932 7 0.675 0.957 0.302 1.933 8 0.673 0.948 0.298 1.919 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.70 1.23 26.10 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 153.649 User time (sec): 152.897 System time (sec): 0.752 Elapsed time (sec): 153.816 Maximum memory used (kb): 892708. Average memory used (kb): N/A Minor page faults: 141217 Major page faults: 0 Voluntary context switches: 2467