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 02:46:50 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 0.466 0.241 0.488- 5 1.64 6 1.65 2 0.526 0.491 0.408- 6 1.64 8 1.64 3 0.314 0.353 0.681- 5 1.64 7 1.65 4 0.331 0.601 0.575- 18 0.97 7 1.65 5 0.327 0.228 0.575- 10 1.49 9 1.49 3 1.64 1 1.64 6 0.587 0.342 0.441- 12 1.49 11 1.49 2 1.64 1 1.65 7 0.274 0.512 0.701- 14 1.48 13 1.49 4 1.65 3 1.65 8 0.536 0.655 0.402- 16 1.48 17 1.48 15 1.50 2 1.64 9 0.332 0.103 0.656- 5 1.49 10 0.210 0.229 0.482- 5 1.49 11 0.645 0.281 0.319- 6 1.49 12 0.686 0.354 0.550- 6 1.49 13 0.126 0.527 0.706- 7 1.49 14 0.341 0.557 0.826- 7 1.48 15 0.409 0.735 0.398- 8 1.50 16 0.596 0.686 0.270- 8 1.48 17 0.622 0.704 0.513- 8 1.48 18 0.280 0.674 0.539- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466196790 0.240510620 0.487781960 0.526079070 0.491405880 0.408381670 0.314182260 0.353271850 0.680659530 0.331365780 0.600597750 0.575391710 0.327293730 0.228417170 0.574937370 0.586628150 0.342356430 0.440705230 0.274109490 0.511521860 0.701293290 0.536457550 0.655250620 0.402348400 0.331532340 0.102865520 0.655699760 0.210385740 0.228890730 0.482219350 0.645396030 0.280530580 0.318704880 0.686480540 0.353691920 0.550392560 0.126316780 0.527020370 0.705500430 0.340559440 0.557137710 0.825938030 0.409316430 0.734940180 0.398430840 0.595810900 0.685899420 0.270478990 0.621731090 0.703911040 0.513046880 0.280243950 0.674298250 0.539147140 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) 0.46619679 0.24051062 0.48778196 0.52607907 0.49140588 0.40838167 0.31418226 0.35327185 0.68065953 0.33136578 0.60059775 0.57539171 0.32729373 0.22841717 0.57493737 0.58662815 0.34235643 0.44070523 0.27410949 0.51152186 0.70129329 0.53645755 0.65525062 0.40234840 0.33153234 0.10286552 0.65569976 0.21038574 0.22889073 0.48221935 0.64539603 0.28053058 0.31870488 0.68648054 0.35369192 0.55039256 0.12631678 0.52702037 0.70550043 0.34055944 0.55713771 0.82593803 0.40931643 0.73494018 0.39843084 0.59581090 0.68589942 0.27047899 0.62173109 0.70391104 0.51304688 0.28024395 0.67429825 0.53914714 position of ions in cartesian coordinates (Angst): 4.66196790 2.40510620 4.87781960 5.26079070 4.91405880 4.08381670 3.14182260 3.53271850 6.80659530 3.31365780 6.00597750 5.75391710 3.27293730 2.28417170 5.74937370 5.86628150 3.42356430 4.40705230 2.74109490 5.11521860 7.01293290 5.36457550 6.55250620 4.02348400 3.31532340 1.02865520 6.55699760 2.10385740 2.28890730 4.82219350 6.45396030 2.80530580 3.18704880 6.86480540 3.53691920 5.50392560 1.26316780 5.27020370 7.05500430 3.40559440 5.57137710 8.25938030 4.09316430 7.34940180 3.98430840 5.95810900 6.85899420 2.70478990 6.21731090 7.03911040 5.13046880 2.80243950 6.74298250 5.39147140 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3696931E+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 = 1022.36862955 -Hartree energ DENC = -2815.06438010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14867052 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00512899 eigenvalues EBANDS = -270.47947395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.69313502 eV energy without entropy = 369.69826401 energy(sigma->0) = 369.69484469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3652256E+03 (-0.3519516E+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 = 1022.36862955 -Hartree energ DENC = -2815.06438010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14867052 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00177328 eigenvalues EBANDS = -635.71199231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.46751893 eV energy without entropy = 4.46574566 energy(sigma->0) = 4.46692784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9999987E+02 (-0.9967279E+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 = 1022.36862955 -Hartree energ DENC = -2815.06438010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14867052 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02502479 eigenvalues EBANDS = -735.73511330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53235054 eV energy without entropy = -95.55737533 energy(sigma->0) = -95.54069214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4450780E+01 (-0.4439802E+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 = 1022.36862955 -Hartree energ DENC = -2815.06438010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14867052 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03632153 eigenvalues EBANDS = -740.19718962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98313013 eV energy without entropy = -100.01945166 energy(sigma->0) = -99.99523730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8636039E-01 (-0.8631802E-01) number of electron 49.9999985 magnetization augmentation part 2.6745424 magnetization Broyden mixing: rms(total) = 0.22255E+01 rms(broyden)= 0.22245E+01 rms(prec ) = 0.27355E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2815.06438010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14867052 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03559489 eigenvalues EBANDS = -740.28282337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.06949051 eV energy without entropy = -100.10508541 energy(sigma->0) = -100.08135548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8587608E+01 (-0.3024257E+01) number of electron 49.9999987 magnetization augmentation part 2.1192519 magnetization Broyden mixing: rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01 rms(prec ) = 0.12998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 1.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2918.00396677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82631198 PAW double counting = 3109.03960363 -3047.45516085 entropy T*S EENTRO = 0.02916177 eigenvalues EBANDS = -633.92161325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.48188273 eV energy without entropy = -91.51104451 energy(sigma->0) = -91.49160333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8585822E+00 (-0.1776509E+00) number of electron 49.9999987 magnetization augmentation part 2.0314773 magnetization Broyden mixing: rms(total) = 0.48077E+00 rms(broyden)= 0.48071E+00 rms(prec ) = 0.58976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 1.1325 1.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2945.30396076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95197934 PAW double counting = 4742.98252594 -4681.52602285 entropy T*S EENTRO = 0.02970469 eigenvalues EBANDS = -607.76130761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62330049 eV energy without entropy = -90.65300519 energy(sigma->0) = -90.63320206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4001689E+00 (-0.5575346E-01) number of electron 49.9999987 magnetization augmentation part 2.0528007 magnetization Broyden mixing: rms(total) = 0.16456E+00 rms(broyden)= 0.16454E+00 rms(prec ) = 0.22993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.1755 1.1082 1.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2961.12599592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.21080450 PAW double counting = 5468.51473025 -5407.06629519 entropy T*S EENTRO = 0.03005257 eigenvalues EBANDS = -592.79020855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22313159 eV energy without entropy = -90.25318416 energy(sigma->0) = -90.23314911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9393545E-01 (-0.1322744E-01) number of electron 49.9999987 magnetization augmentation part 2.0565302 magnetization Broyden mixing: rms(total) = 0.43871E-01 rms(broyden)= 0.43849E-01 rms(prec ) = 0.90815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 2.3586 1.1174 1.1174 1.3599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2977.27377874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20828317 PAW double counting = 5752.14995632 -5690.75329497 entropy T*S EENTRO = 0.02720368 eigenvalues EBANDS = -577.49134635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12919613 eV energy without entropy = -90.15639981 energy(sigma->0) = -90.13826402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8423797E-02 (-0.4404469E-02) number of electron 49.9999987 magnetization augmentation part 2.0468393 magnetization Broyden mixing: rms(total) = 0.33435E-01 rms(broyden)= 0.33421E-01 rms(prec ) = 0.60653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 2.2390 2.2390 0.9638 1.1854 1.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2985.59611215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55494508 PAW double counting = 5786.57634238 -5725.19301103 entropy T*S EENTRO = 0.02608644 eigenvalues EBANDS = -569.49280380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12077233 eV energy without entropy = -90.14685877 energy(sigma->0) = -90.12946781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5060267E-02 (-0.1550168E-02) number of electron 49.9999987 magnetization augmentation part 2.0538812 magnetization Broyden mixing: rms(total) = 0.17826E-01 rms(broyden)= 0.17814E-01 rms(prec ) = 0.36734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 2.5471 2.3243 0.9943 0.9943 1.1163 1.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2987.59518619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50808191 PAW double counting = 5722.78909042 -5661.36115523 entropy T*S EENTRO = 0.02788400 eigenvalues EBANDS = -567.49832827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12583260 eV energy without entropy = -90.15371660 energy(sigma->0) = -90.13512727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.8919554E-03 (-0.4588005E-03) number of electron 49.9999988 magnetization augmentation part 2.0514508 magnetization Broyden mixing: rms(total) = 0.13886E-01 rms(broyden)= 0.13884E-01 rms(prec ) = 0.26321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 2.6492 2.6492 0.9231 1.1696 1.1696 1.0966 1.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2990.50320925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61848591 PAW double counting = 5738.28148926 -5676.85662426 entropy T*S EENTRO = 0.02704126 eigenvalues EBANDS = -564.69768821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12672456 eV energy without entropy = -90.15376582 energy(sigma->0) = -90.13573831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4498576E-02 (-0.7238898E-03) number of electron 49.9999988 magnetization augmentation part 2.0486813 magnetization Broyden mixing: rms(total) = 0.11555E-01 rms(broyden)= 0.11542E-01 rms(prec ) = 0.18991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 2.9821 2.3855 1.6538 1.1816 1.1816 0.9554 0.9548 0.9548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2992.15197795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63548251 PAW double counting = 5730.14523124 -5668.71298653 entropy T*S EENTRO = 0.02458044 eigenvalues EBANDS = -563.07533360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13122313 eV energy without entropy = -90.15580357 energy(sigma->0) = -90.13941661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2332119E-02 (-0.1239940E-03) number of electron 49.9999988 magnetization augmentation part 2.0489493 magnetization Broyden mixing: rms(total) = 0.86820E-02 rms(broyden)= 0.86808E-02 rms(prec ) = 0.13579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6591 4.0667 2.3579 2.3579 1.1707 1.1707 0.9156 0.9887 0.9518 0.9518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.05039783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65529744 PAW double counting = 5731.99281295 -5670.55711490 entropy T*S EENTRO = 0.02410845 eigenvalues EBANDS = -562.20204210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13355525 eV energy without entropy = -90.15766370 energy(sigma->0) = -90.14159140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.2137588E-02 (-0.7481679E-04) number of electron 49.9999988 magnetization augmentation part 2.0493078 magnetization Broyden mixing: rms(total) = 0.33343E-02 rms(broyden)= 0.33300E-02 rms(prec ) = 0.69744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7636 5.0596 2.6745 2.1650 1.5365 1.1523 1.1523 0.9453 0.9453 1.0027 1.0027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.65207991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66061936 PAW double counting = 5728.77817199 -5667.34183043 entropy T*S EENTRO = 0.02360634 eigenvalues EBANDS = -561.60796094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13569284 eV energy without entropy = -90.15929917 energy(sigma->0) = -90.14356162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2335018E-02 (-0.4306108E-04) number of electron 49.9999988 magnetization augmentation part 2.0495936 magnetization Broyden mixing: rms(total) = 0.35745E-02 rms(broyden)= 0.35693E-02 rms(prec ) = 0.59314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7378 5.2848 2.5573 2.5573 1.5654 0.9835 0.9835 1.1048 1.1048 1.0549 1.0549 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.69168416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64930476 PAW double counting = 5726.80389575 -5665.36810843 entropy T*S EENTRO = 0.02266145 eigenvalues EBANDS = -561.55787797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13802786 eV energy without entropy = -90.16068931 energy(sigma->0) = -90.14558168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.7088793E-03 (-0.1057612E-04) number of electron 49.9999988 magnetization augmentation part 2.0496241 magnetization Broyden mixing: rms(total) = 0.34653E-02 rms(broyden)= 0.34614E-02 rms(prec ) = 0.58097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7144 5.3397 2.7332 2.7332 1.0412 1.0412 1.5156 1.1668 1.1668 1.3196 0.9976 0.7588 0.7588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.76871393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65108555 PAW double counting = 5728.17990743 -5666.74429283 entropy T*S EENTRO = 0.02153267 eigenvalues EBANDS = -561.48203638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13873674 eV energy without entropy = -90.16026941 energy(sigma->0) = -90.14591430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.2711977E-03 (-0.2056748E-04) number of electron 49.9999988 magnetization augmentation part 2.0496022 magnetization Broyden mixing: rms(total) = 0.27158E-02 rms(broyden)= 0.27129E-02 rms(prec ) = 0.51237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6809 5.4298 2.9057 2.7015 1.7259 1.3135 1.1573 1.1573 0.9683 0.8631 0.9771 0.9771 0.8375 0.8375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.76961932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65068327 PAW double counting = 5728.57019128 -5667.13464563 entropy T*S EENTRO = 0.02070522 eigenvalues EBANDS = -561.48010350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13900794 eV energy without entropy = -90.15971316 energy(sigma->0) = -90.14590968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6586796E-04 (-0.3341355E-05) number of electron 49.9999988 magnetization augmentation part 2.0496186 magnetization Broyden mixing: rms(total) = 0.25247E-02 rms(broyden)= 0.25242E-02 rms(prec ) = 0.49721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7840 5.5878 3.2513 2.6995 1.9258 1.9258 1.0339 1.0339 1.3541 1.3541 1.1795 1.1795 0.9574 0.7464 0.7464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.75665564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64941670 PAW double counting = 5728.66002126 -5667.22435887 entropy T*S EENTRO = 0.02050204 eigenvalues EBANDS = -561.49178005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13907380 eV energy without entropy = -90.15957584 energy(sigma->0) = -90.14590782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.1676768E-03 (-0.2089968E-04) number of electron 49.9999988 magnetization augmentation part 2.0493494 magnetization Broyden mixing: rms(total) = 0.59011E-02 rms(broyden)= 0.58981E-02 rms(prec ) = 0.82515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 5.5978 3.2441 2.6938 1.8934 1.8934 1.0321 1.0321 1.3654 1.3654 1.1785 1.1785 0.9569 0.7476 0.7476 0.0309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.77051077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65064893 PAW double counting = 5731.46485793 -5670.02982054 entropy T*S EENTRO = 0.01924787 eigenvalues EBANDS = -561.47744566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13924148 eV energy without entropy = -90.15848936 energy(sigma->0) = -90.14565744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.2324779E-04 (-0.2702311E-05) number of electron 49.9999988 magnetization augmentation part 2.0493700 magnetization Broyden mixing: rms(total) = 0.54499E-02 rms(broyden)= 0.54497E-02 rms(prec ) = 0.77413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5879 5.5438 3.1831 2.7019 1.9844 1.9844 1.0362 1.0362 1.3256 1.3256 1.1833 1.1833 0.9563 0.7318 0.7318 0.2485 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.77630819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65063551 PAW double counting = 5731.23793113 -5669.80289229 entropy T*S EENTRO = 0.01983147 eigenvalues EBANDS = -561.47219661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13921823 eV energy without entropy = -90.15904970 energy(sigma->0) = -90.14582872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7301704E-05 (-0.8126092E-06) number of electron 49.9999988 magnetization augmentation part 2.0493700 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1022.36862955 -Hartree energ DENC = -2993.77213424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65052630 PAW double counting = 5731.23732751 -5669.80222493 entropy T*S EENTRO = 0.01973135 eigenvalues EBANDS = -561.47623227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13922553 eV energy without entropy = -90.15895688 energy(sigma->0) = -90.14580265 -------------------------------------------------------------------------------------------------------- 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 -79.6194 2 -79.5218 3 -79.6484 4 -79.8153 5 -93.0988 6 -93.0592 7 -93.0371 8 -92.5617 9 -39.6204 10 -39.6157 11 -39.6025 12 -39.6103 13 -39.6398 14 -39.5556 15 -39.5387 16 -39.2803 17 -39.6004 18 -44.1989 E-fermi : -5.6698 XC(G=0): -2.6138 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3920 2.00000 2 -23.9662 2.00000 3 -23.6255 2.00000 4 -23.2579 2.00000 5 -14.0761 2.00000 6 -13.3642 2.00000 7 -12.6876 2.00000 8 -11.5381 2.00000 9 -10.4615 2.00000 10 -9.9978 2.00000 11 -9.3737 2.00000 12 -9.2564 2.00000 13 -8.9030 2.00000 14 -8.8909 2.00000 15 -8.3172 2.00000 16 -8.1208 2.00000 17 -7.8927 2.00000 18 -7.3450 2.00000 19 -7.2167 2.00000 20 -6.9664 2.00000 21 -6.7667 2.00000 22 -6.3120 2.00005 23 -6.1232 2.00615 24 -6.0468 2.02276 25 -5.8262 1.97065 26 -0.0394 0.00000 27 0.2621 0.00000 28 0.4982 0.00000 29 0.6531 0.00000 30 0.8777 0.00000 31 1.2310 0.00000 32 1.3462 0.00000 33 1.5410 0.00000 34 1.6245 0.00000 35 1.7513 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3925 2.00000 2 -23.9668 2.00000 3 -23.6260 2.00000 4 -23.2583 2.00000 5 -14.0763 2.00000 6 -13.3646 2.00000 7 -12.6880 2.00000 8 -11.5388 2.00000 9 -10.4604 2.00000 10 -9.9989 2.00000 11 -9.3762 2.00000 12 -9.2562 2.00000 13 -8.9024 2.00000 14 -8.8907 2.00000 15 -8.3178 2.00000 16 -8.1216 2.00000 17 -7.8935 2.00000 18 -7.3453 2.00000 19 -7.2173 2.00000 20 -6.9686 2.00000 21 -6.7675 2.00000 22 -6.3138 2.00005 23 -6.1254 2.00589 24 -6.0431 2.02402 25 -5.8300 1.98061 26 0.1382 0.00000 27 0.2939 0.00000 28 0.4923 0.00000 29 0.6383 0.00000 30 0.7883 0.00000 31 0.9989 0.00000 32 1.3026 0.00000 33 1.4052 0.00000 34 1.6320 0.00000 35 1.6970 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-204.62117 -0.08479 -0.25114 -0.43997 Local -1352.94191 -3299.94203 -1088.38602 38.06894 197.00958 1152.51315 n-local 15.06436 16.62535 16.44180 -0.79136 0.00998 1.42194 augment 7.81168 6.08258 8.04653 0.65207 0.59881 0.13422 Kinetic 757.82982 714.97023 765.47091 8.96329 10.26055 7.24854 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2754961 -3.7395055 -1.1199716 0.7317083 -0.2537500 -1.2945446 in kB -3.6457482 -5.9913510 -1.7943930 1.1723264 -0.4065525 -2.0740900 external PRESSURE = -3.8104974 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1392255340 eV energy without entropy= -90.1589568804 energy(sigma->0) = -90.14580265 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.231 2.981 0.005 4.217 3 1.235 2.973 0.005 4.213 4 1.244 2.962 0.010 4.216 5 0.671 0.954 0.306 1.930 6 0.669 0.953 0.307 1.929 7 0.675 0.967 0.304 1.945 8 0.684 0.975 0.212 1.870 9 0.152 0.001 0.000 0.152 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 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.154 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.742 User time (sec): 158.890 System time (sec): 0.852 Elapsed time (sec): 159.940 Maximum memory used (kb): 887724. Average memory used (kb): N/A Minor page faults: 142258 Major page faults: 0 Voluntary context switches: 3432