vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:34:52 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 0.221 0.489- 6 1.65 5 1.65 2 0.555 0.464 0.403- 6 1.63 8 1.64 3 0.327 0.353 0.680- 7 1.65 5 1.65 4 0.369 0.587 0.547- 7 1.65 8 1.66 5 0.331 0.224 0.577- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.600 0.313 0.445- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.299 0.516 0.678- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.504 0.611 0.453- 16 1.48 17 1.50 2 1.64 4 1.66 9 0.327 0.101 0.661- 5 1.49 10 0.216 0.231 0.482- 5 1.50 11 0.660 0.256 0.322- 6 1.48 12 0.693 0.322 0.560- 6 1.49 13 0.152 0.541 0.668- 7 1.49 14 0.355 0.569 0.805- 7 1.49 15 0.352 0.820 0.426- 18 0.74 16 0.483 0.683 0.325- 8 1.48 17 0.606 0.683 0.536- 8 1.50 18 0.310 0.778 0.471- 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) 0.470578040 0.220997080 0.489304550 0.554925040 0.464006550 0.402898100 0.327413590 0.353465440 0.679616200 0.369459600 0.586780690 0.547482100 0.331397110 0.223608360 0.577320190 0.599809140 0.312755790 0.444750580 0.298711770 0.515803110 0.678015860 0.503946760 0.611151010 0.453421900 0.326698080 0.100677440 0.661177960 0.216219860 0.231409760 0.482175510 0.660326270 0.256289740 0.321850610 0.693375190 0.321629650 0.560416330 0.152182010 0.540783600 0.668495940 0.354974990 0.569343260 0.804840830 0.351851360 0.819895650 0.426071400 0.482647180 0.682950190 0.325465440 0.605798730 0.682574060 0.536399260 0.309771390 0.778396590 0.471355160 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) 0.47057804 0.22099708 0.48930455 0.55492504 0.46400655 0.40289810 0.32741359 0.35346544 0.67961620 0.36945960 0.58678069 0.54748210 0.33139711 0.22360836 0.57732019 0.59980914 0.31275579 0.44475058 0.29871177 0.51580311 0.67801586 0.50394676 0.61115101 0.45342190 0.32669808 0.10067744 0.66117796 0.21621986 0.23140976 0.48217551 0.66032627 0.25628974 0.32185061 0.69337519 0.32162965 0.56041633 0.15218201 0.54078360 0.66849594 0.35497499 0.56934326 0.80484083 0.35185136 0.81989565 0.42607140 0.48264718 0.68295019 0.32546544 0.60579873 0.68257406 0.53639926 0.30977139 0.77839659 0.47135516 position of ions in cartesian coordinates (Angst): 4.70578040 2.20997080 4.89304550 5.54925040 4.64006550 4.02898100 3.27413590 3.53465440 6.79616200 3.69459600 5.86780690 5.47482100 3.31397110 2.23608360 5.77320190 5.99809140 3.12755790 4.44750580 2.98711770 5.15803110 6.78015860 5.03946760 6.11151010 4.53421900 3.26698080 1.00677440 6.61177960 2.16219860 2.31409760 4.82175510 6.60326270 2.56289740 3.21850610 6.93375190 3.21629650 5.60416330 1.52182010 5.40783600 6.68495940 3.54974990 5.69343260 8.04840830 3.51851360 8.19895650 4.26071400 4.82647180 6.82950190 3.25465440 6.05798730 6.82574060 5.36399260 3.09771390 7.78396590 4.71355160 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 : 624 total energy-change (2. order) : 0.3767172E+03 (-0.1427627E+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 = 1108.64780511 -Hartree energ DENC = -2899.62853386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.31757699 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00267092 eigenvalues EBANDS = -265.34181875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.71717657 eV energy without entropy = 376.71984748 energy(sigma->0) = 376.71806687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3732556E+03 (-0.3611982E+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 = 1108.64780511 -Hartree energ DENC = -2899.62853386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.31757699 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00650198 eigenvalues EBANDS = -638.60660294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.46156527 eV energy without entropy = 3.45506329 energy(sigma->0) = 3.45939794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9991092E+02 (-0.9958326E+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 = 1108.64780511 -Hartree energ DENC = -2899.62853386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.31757699 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01521399 eigenvalues EBANDS = -738.52623950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.44935928 eV energy without entropy = -96.46457327 energy(sigma->0) = -96.45443061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4432824E+01 (-0.4422299E+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 = 1108.64780511 -Hartree energ DENC = -2899.62853386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.31757699 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02074355 eigenvalues EBANDS = -742.96459289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.88218311 eV energy without entropy = -100.90292666 energy(sigma->0) = -100.88909762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8816008E-01 (-0.8812176E-01) number of electron 50.0000092 magnetization augmentation part 2.6966116 magnetization Broyden mixing: rms(total) = 0.22639E+01 rms(broyden)= 0.22631E+01 rms(prec ) = 0.27666E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -2899.62853386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.31757699 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02033344 eigenvalues EBANDS = -743.05234286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.97034318 eV energy without entropy = -100.99067663 energy(sigma->0) = -100.97712100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8605696E+01 (-0.3072800E+01) number of electron 50.0000079 magnetization augmentation part 2.1286757 magnetization Broyden mixing: rms(total) = 0.11863E+01 rms(broyden)= 0.11860E+01 rms(prec ) = 0.13190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 1.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3001.40643680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.08750487 PAW double counting = 3147.57158123 -3085.95259553 entropy T*S EENTRO = 0.01991158 eigenvalues EBANDS = -637.96756854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.36464690 eV energy without entropy = -92.38455848 energy(sigma->0) = -92.37128409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8656338E+00 (-0.1669038E+00) number of electron 50.0000078 magnetization augmentation part 2.0420173 magnetization Broyden mixing: rms(total) = 0.48137E+00 rms(broyden)= 0.48130E+00 rms(prec ) = 0.58640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1126 1.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3027.95658894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23844183 PAW double counting = 4850.88889483 -4789.39097524 entropy T*S EENTRO = 0.01721258 eigenvalues EBANDS = -612.57895447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.49901311 eV energy without entropy = -91.51622569 energy(sigma->0) = -91.50475064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3821343E+00 (-0.5700775E-01) number of electron 50.0000078 magnetization augmentation part 2.0618544 magnetization Broyden mixing: rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00 rms(prec ) = 0.22286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.1817 1.1099 1.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3043.81339809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53256468 PAW double counting = 5612.83415384 -5551.34483418 entropy T*S EENTRO = 0.01541860 eigenvalues EBANDS = -597.62374002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.11687885 eV energy without entropy = -91.13229745 energy(sigma->0) = -91.12201838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8420893E-01 (-0.1317101E-01) number of electron 50.0000077 magnetization augmentation part 2.0632700 magnetization Broyden mixing: rms(total) = 0.42856E-01 rms(broyden)= 0.42835E-01 rms(prec ) = 0.86763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 2.4641 1.0923 1.0923 1.7065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3059.79127234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52936642 PAW double counting = 5908.15995421 -5846.72546173 entropy T*S EENTRO = 0.01530169 eigenvalues EBANDS = -582.50351448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03266992 eV energy without entropy = -91.04797161 energy(sigma->0) = -91.03777048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.9611511E-02 (-0.4665503E-02) number of electron 50.0000077 magnetization augmentation part 2.0529562 magnetization Broyden mixing: rms(total) = 0.30521E-01 rms(broyden)= 0.30509E-01 rms(prec ) = 0.53387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6277 2.4627 2.4627 0.9347 1.1391 1.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3070.07626850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93415668 PAW double counting = 5922.97173502 -5861.55103474 entropy T*S EENTRO = 0.01551411 eigenvalues EBANDS = -572.60011730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02305841 eV energy without entropy = -91.03857253 energy(sigma->0) = -91.02822978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4594979E-02 (-0.1169930E-02) number of electron 50.0000077 magnetization augmentation part 2.0595945 magnetization Broyden mixing: rms(total) = 0.13851E-01 rms(broyden)= 0.13843E-01 rms(prec ) = 0.29686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6556 2.7982 2.1266 1.7926 0.9338 1.1412 1.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3071.25403607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83758055 PAW double counting = 5836.74203749 -5775.27559353 entropy T*S EENTRO = 0.01538799 eigenvalues EBANDS = -571.37598613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02765339 eV energy without entropy = -91.04304138 energy(sigma->0) = -91.03278272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3268990E-02 (-0.3662024E-03) number of electron 50.0000077 magnetization augmentation part 2.0617626 magnetization Broyden mixing: rms(total) = 0.14540E-01 rms(broyden)= 0.14538E-01 rms(prec ) = 0.22429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7416 3.4229 2.6482 1.8309 1.0146 1.0146 1.1300 1.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3074.06120327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91951013 PAW double counting = 5850.04585588 -5788.57150486 entropy T*S EENTRO = 0.01535327 eigenvalues EBANDS = -568.66188984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03092238 eV energy without entropy = -91.04627565 energy(sigma->0) = -91.03604014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.3601406E-02 (-0.2436796E-03) number of electron 50.0000077 magnetization augmentation part 2.0576283 magnetization Broyden mixing: rms(total) = 0.53113E-02 rms(broyden)= 0.53047E-02 rms(prec ) = 0.98505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7949 4.2300 2.5422 2.2158 1.1286 1.1286 0.9952 1.0592 1.0592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3075.71451016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94420986 PAW double counting = 5855.22306050 -5793.75366005 entropy T*S EENTRO = 0.01541159 eigenvalues EBANDS = -567.03199183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03452379 eV energy without entropy = -91.04993538 energy(sigma->0) = -91.03966098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2620016E-02 (-0.6557895E-04) number of electron 50.0000077 magnetization augmentation part 2.0567751 magnetization Broyden mixing: rms(total) = 0.57309E-02 rms(broyden)= 0.57299E-02 rms(prec ) = 0.81006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8702 5.2008 2.6219 2.3912 1.5015 1.0880 1.0880 0.9147 1.0130 1.0130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.54992647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96747708 PAW double counting = 5866.41906303 -5804.95139475 entropy T*S EENTRO = 0.01540229 eigenvalues EBANDS = -566.22072128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03714380 eV energy without entropy = -91.05254609 energy(sigma->0) = -91.04227790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2486494E-02 (-0.2661785E-04) number of electron 50.0000077 magnetization augmentation part 2.0571125 magnetization Broyden mixing: rms(total) = 0.35156E-02 rms(broyden)= 0.35153E-02 rms(prec ) = 0.48873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9885 6.3405 2.8057 2.4511 2.0441 1.1097 1.1097 0.9499 0.9499 1.0622 1.0622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.72948413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96418817 PAW double counting = 5863.67617037 -5802.20946725 entropy T*S EENTRO = 0.01539249 eigenvalues EBANDS = -566.03938626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.03963030 eV energy without entropy = -91.05502279 energy(sigma->0) = -91.04476113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1160840E-02 (-0.3886817E-04) number of electron 50.0000077 magnetization augmentation part 2.0588444 magnetization Broyden mixing: rms(total) = 0.26782E-02 rms(broyden)= 0.26759E-02 rms(prec ) = 0.35220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0349 6.7402 3.2549 2.5831 2.0354 1.1252 1.1252 1.3982 1.1415 1.1415 0.9191 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.52724988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94644797 PAW double counting = 5855.74359647 -5794.27364540 entropy T*S EENTRO = 0.01537389 eigenvalues EBANDS = -566.22827050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04079114 eV energy without entropy = -91.05616503 energy(sigma->0) = -91.04591577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5520806E-03 (-0.1154179E-04) number of electron 50.0000077 magnetization augmentation part 2.0582596 magnetization Broyden mixing: rms(total) = 0.10394E-02 rms(broyden)= 0.10383E-02 rms(prec ) = 0.13503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 7.1682 3.5946 2.6214 2.1608 1.7986 1.1072 1.1072 1.1068 1.1068 0.9185 0.9185 0.7566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.58045094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94947519 PAW double counting = 5858.80400812 -5797.33516363 entropy T*S EENTRO = 0.01537309 eigenvalues EBANDS = -566.17754135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04134322 eV energy without entropy = -91.05671631 energy(sigma->0) = -91.04646758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1483283E-03 (-0.2500033E-05) number of electron 50.0000077 magnetization augmentation part 2.0581409 magnetization Broyden mixing: rms(total) = 0.78517E-03 rms(broyden)= 0.78502E-03 rms(prec ) = 0.10217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0462 7.4110 4.0007 2.5582 2.3436 1.9298 1.0934 1.0934 1.1433 1.1433 1.0204 1.0204 0.9215 0.9215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.55868519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94871562 PAW double counting = 5859.23325448 -5797.76428127 entropy T*S EENTRO = 0.01537518 eigenvalues EBANDS = -566.19882667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04149154 eV energy without entropy = -91.05686672 energy(sigma->0) = -91.04661660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.8432227E-04 (-0.1648748E-05) number of electron 50.0000077 magnetization augmentation part 2.0580361 magnetization Broyden mixing: rms(total) = 0.27808E-03 rms(broyden)= 0.27733E-03 rms(prec ) = 0.40074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0281 7.5845 4.2739 2.5940 2.5940 1.7750 1.4844 1.1344 1.1344 1.1588 1.1588 0.9219 0.9219 0.8906 0.7670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.54584759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94838414 PAW double counting = 5859.36510039 -5797.89629619 entropy T*S EENTRO = 0.01538129 eigenvalues EBANDS = -566.21125422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04157587 eV energy without entropy = -91.05695715 energy(sigma->0) = -91.04670296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3603847E-04 (-0.7103423E-06) number of electron 50.0000077 magnetization augmentation part 2.0581167 magnetization Broyden mixing: rms(total) = 0.42599E-03 rms(broyden)= 0.42588E-03 rms(prec ) = 0.53769E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0044 7.7669 4.6070 2.6472 2.6472 1.7736 1.7736 1.0116 1.0116 1.1127 1.1127 0.9856 0.9856 0.9357 0.9357 0.7587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.52623989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94725474 PAW double counting = 5859.15334876 -5797.68436628 entropy T*S EENTRO = 0.01537897 eigenvalues EBANDS = -566.22994452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04161190 eV energy without entropy = -91.05699088 energy(sigma->0) = -91.04673823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1117588E-04 (-0.1273767E-06) number of electron 50.0000077 magnetization augmentation part 2.0581387 magnetization Broyden mixing: rms(total) = 0.31579E-03 rms(broyden)= 0.31577E-03 rms(prec ) = 0.39860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0428 7.9043 4.8513 2.8473 2.6713 1.9549 1.9549 1.1634 1.1634 1.1642 1.1642 1.1192 1.1192 0.9258 0.9258 0.8778 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.52690900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94731416 PAW double counting = 5859.32382158 -5797.85483674 entropy T*S EENTRO = 0.01537644 eigenvalues EBANDS = -566.22934583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04162308 eV energy without entropy = -91.05699952 energy(sigma->0) = -91.04674856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 389 total energy-change (2. order) :-0.9881956E-05 (-0.4571180E-06) number of electron 50.0000077 magnetization augmentation part 2.0581387 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1108.64780511 -Hartree energ DENC = -3076.53895776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94799781 PAW double counting = 5859.76503998 -5798.29618038 entropy T*S EENTRO = 0.01537409 eigenvalues EBANDS = -566.21786300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.04163296 eV energy without entropy = -91.05700705 energy(sigma->0) = -91.04675766 -------------------------------------------------------------------------------------------------------- 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 -79.6794 2 -79.6502 3 -79.7062 4 -79.7413 5 -93.1624 6 -93.0758 7 -93.1804 8 -93.1967 9 -39.6861 10 -39.6447 11 -39.6731 12 -39.6363 13 -39.6938 14 -39.6993 15 -40.4357 16 -39.7115 17 -39.7067 18 -40.5244 E-fermi : -5.7331 XC(G=0): -2.5792 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3124 2.00000 2 -23.7865 2.00000 3 -23.7672 2.00000 4 -23.2214 2.00000 5 -14.2717 2.00000 6 -13.0643 2.00000 7 -12.9940 2.00000 8 -11.0383 2.00000 9 -10.4599 2.00000 10 -9.9164 2.00000 11 -9.5689 2.00000 12 -9.2663 2.00000 13 -9.1317 2.00000 14 -8.9334 2.00000 15 -8.5549 2.00000 16 -8.4754 2.00000 17 -8.0244 2.00000 18 -7.6317 2.00000 19 -7.5887 2.00000 20 -7.1366 2.00000 21 -6.9469 2.00000 22 -6.7227 2.00000 23 -6.2087 2.00392 24 -6.1760 2.00753 25 -5.8959 1.98702 26 0.1575 0.00000 27 0.3330 0.00000 28 0.4475 0.00000 29 0.6101 0.00000 30 0.8053 0.00000 31 1.3152 0.00000 32 1.4389 0.00000 33 1.4854 0.00000 34 1.5721 0.00000 35 1.7163 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3128 2.00000 2 -23.7870 2.00000 3 -23.7676 2.00000 4 -23.2219 2.00000 5 -14.2719 2.00000 6 -13.0647 2.00000 7 -12.9942 2.00000 8 -11.0389 2.00000 9 -10.4591 2.00000 10 -9.9166 2.00000 11 -9.5700 2.00000 12 -9.2668 2.00000 13 -9.1329 2.00000 14 -8.9335 2.00000 15 -8.5550 2.00000 16 -8.4764 2.00000 17 -8.0248 2.00000 18 -7.6326 2.00000 19 -7.5897 2.00000 20 -7.1376 2.00000 21 -6.9477 2.00000 22 -6.7240 2.00000 23 -6.2087 2.00393 24 -6.1733 2.00792 25 -5.9022 2.00151 26 0.2640 0.00000 27 0.3837 0.00000 28 0.4745 0.00000 29 0.6530 0.00000 30 0.7872 0.00000 31 0.9603 0.00000 32 1.3722 0.00000 33 1.5326 0.00000 34 1.5843 0.00000 35 1.7269 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-204.88968 -0.04752 -0.11607 -0.66063 Local -1419.62135 -3504.03180 -987.40892 110.62151 107.21535 1179.38570 n-local 13.79124 14.34650 16.16029 0.37431 0.12585 0.49809 augment 7.71110 6.92413 7.76483 -0.10109 0.07131 0.77518 Kinetic 751.64171 733.37888 757.53761 -3.68802 3.20762 24.35621 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7917712 -0.6474584 -4.1099395 -1.6726100 -0.0746910 0.4789689 in kB -4.4729125 -1.0373432 -6.5848519 -2.6798178 -0.1196683 0.7673932 external PRESSURE = -4.0317025 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 = -91.0416329626 eV energy without entropy= -91.0570070527 energy(sigma->0) = -91.04675766 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.970 0.005 4.212 2 1.237 2.981 0.005 4.224 3 1.239 2.964 0.005 4.208 4 1.234 2.974 0.005 4.213 5 0.672 0.950 0.299 1.921 6 0.673 0.962 0.310 1.946 7 0.672 0.953 0.303 1.928 8 0.673 0.950 0.301 1.924 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.161 0.001 0.000 0.162 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.71 1.23 26.12 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.248 User time (sec): 156.440 System time (sec): 0.808 Elapsed time (sec): 157.601 Maximum memory used (kb): 892472. Average memory used (kb): N/A Minor page faults: 132089 Major page faults: 0 Voluntary context switches: 4123