vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:30:40 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 0.468 0.222 0.483- 5 1.64 6 1.66 2 0.526 0.476 0.414- 6 1.63 8 1.69 3 0.330 0.362 0.672- 7 1.63 5 1.65 4 0.347 0.599 0.554- 18 1.04 7 1.67 8 2.03 5 0.331 0.229 0.573- 9 1.48 10 1.50 1 1.64 3 1.65 6 0.590 0.328 0.443- 11 1.50 12 1.51 2 1.63 1 1.66 7 0.288 0.518 0.687- 13 1.46 14 1.47 3 1.63 4 1.67 8 0.504 0.642 0.431- 16 1.49 17 1.50 15 1.64 2 1.69 4 2.03 9 0.329 0.112 0.664- 5 1.48 10 0.214 0.233 0.481- 5 1.50 11 0.654 0.273 0.320- 6 1.50 12 0.689 0.341 0.555- 6 1.51 13 0.143 0.538 0.683- 7 1.46 14 0.346 0.570 0.811- 7 1.47 15 0.394 0.763 0.425- 8 1.64 16 0.532 0.680 0.290- 8 1.49 17 0.599 0.696 0.533- 8 1.50 18 0.327 0.692 0.511- 4 1.04 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) 0.468437880 0.221997650 0.482937550 0.525819880 0.475843290 0.414020080 0.330362930 0.361608990 0.671559400 0.346970440 0.599133860 0.554022840 0.331415900 0.228792800 0.573255810 0.589550160 0.328147650 0.442743810 0.287878820 0.517764250 0.687148140 0.503514700 0.642012380 0.431316800 0.329186090 0.111553750 0.664230090 0.213666620 0.232768050 0.481008490 0.653977300 0.272984460 0.319630160 0.688635180 0.340565290 0.555370920 0.143018200 0.537853890 0.682889320 0.346219990 0.570079570 0.811042370 0.393721860 0.763045330 0.425223590 0.531550430 0.679834790 0.290138490 0.599284710 0.696131550 0.533102820 0.326875010 0.692400410 0.511417300 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) 0.46843788 0.22199765 0.48293755 0.52581988 0.47584329 0.41402008 0.33036293 0.36160899 0.67155940 0.34697044 0.59913386 0.55402284 0.33141590 0.22879280 0.57325581 0.58955016 0.32814765 0.44274381 0.28787882 0.51776425 0.68714814 0.50351470 0.64201238 0.43131680 0.32918609 0.11155375 0.66423009 0.21366662 0.23276805 0.48100849 0.65397730 0.27298446 0.31963016 0.68863518 0.34056529 0.55537092 0.14301820 0.53785389 0.68288932 0.34621999 0.57007957 0.81104237 0.39372186 0.76304533 0.42522359 0.53155043 0.67983479 0.29013849 0.59928471 0.69613155 0.53310282 0.32687501 0.69240041 0.51141730 position of ions in cartesian coordinates (Angst): 4.68437880 2.21997650 4.82937550 5.25819880 4.75843290 4.14020080 3.30362930 3.61608990 6.71559400 3.46970440 5.99133860 5.54022840 3.31415900 2.28792800 5.73255810 5.89550160 3.28147650 4.42743810 2.87878820 5.17764250 6.87148140 5.03514700 6.42012380 4.31316800 3.29186090 1.11553750 6.64230090 2.13666620 2.32768050 4.81008490 6.53977300 2.72984460 3.19630160 6.88635180 3.40565290 5.55370920 1.43018200 5.37853890 6.82889320 3.46219990 5.70079570 8.11042370 3.93721860 7.63045330 4.25223590 5.31550430 6.79834790 2.90138490 5.99284710 6.96131550 5.33102820 3.26875010 6.92400410 5.11417300 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 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) : 0.3733044E+03 (-0.1430886E+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 = 1139.75216646 -Hartree energ DENC = -2932.27878682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67931447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01197571 eigenvalues EBANDS = -267.58504678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.30444103 eV energy without entropy = 373.29246532 energy(sigma->0) = 373.30044913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3692466E+03 (-0.3571941E+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 = 1139.75216646 -Hartree energ DENC = -2932.27878682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67931447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00330040 eigenvalues EBANDS = -636.82302031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.05779218 eV energy without entropy = 4.05449178 energy(sigma->0) = 4.05669205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9775830E+02 (-0.9740053E+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 = 1139.75216646 -Hartree energ DENC = -2932.27878682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67931447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01178412 eigenvalues EBANDS = -734.58980136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.70050515 eV energy without entropy = -93.71228927 energy(sigma->0) = -93.70443319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4809774E+01 (-0.4796184E+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 = 1139.75216646 -Hartree energ DENC = -2932.27878682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67931447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159853 eigenvalues EBANDS = -739.39938990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.51027927 eV energy without entropy = -98.52187781 energy(sigma->0) = -98.51414545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1046385E+00 (-0.1045979E+00) number of electron 50.0000029 magnetization augmentation part 2.6606860 magnetization Broyden mixing: rms(total) = 0.21855E+01 rms(broyden)= 0.21845E+01 rms(prec ) = 0.26829E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -2932.27878682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67931447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159811 eigenvalues EBANDS = -739.50402800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.61491779 eV energy without entropy = -98.62651591 energy(sigma->0) = -98.61878383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8230550E+01 (-0.2869424E+01) number of electron 50.0000025 magnetization augmentation part 2.1107980 magnetization Broyden mixing: rms(total) = 0.11222E+01 rms(broyden)= 0.11219E+01 rms(prec ) = 0.12590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 1.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3031.16920709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.16281400 PAW double counting = 3069.91333399 -3008.24363706 entropy T*S EENTRO = 0.01174408 eigenvalues EBANDS = -637.44673365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38436806 eV energy without entropy = -90.39611215 energy(sigma->0) = -90.38828276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8437879E+00 (-0.1759331E+00) number of electron 50.0000025 magnetization augmentation part 2.0253486 magnetization Broyden mixing: rms(total) = 0.46713E+00 rms(broyden)= 0.46707E+00 rms(prec ) = 0.57395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 1.1304 1.4295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3056.93897005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21978267 PAW double counting = 4628.11399333 -4566.55094047 entropy T*S EENTRO = 0.01163224 eigenvalues EBANDS = -612.78339550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.54058013 eV energy without entropy = -89.55221236 energy(sigma->0) = -89.54445754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3794361E+00 (-0.6009216E-01) number of electron 50.0000025 magnetization augmentation part 2.0472135 magnetization Broyden mixing: rms(total) = 0.15425E+00 rms(broyden)= 0.15424E+00 rms(prec ) = 0.21742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 2.1644 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3071.99935758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44140403 PAW double counting = 5320.91558935 -5259.34956148 entropy T*S EENTRO = 0.01161316 eigenvalues EBANDS = -598.56814916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16114403 eV energy without entropy = -89.17275719 energy(sigma->0) = -89.16501508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8361676E-01 (-0.1222800E-01) number of electron 50.0000025 magnetization augmentation part 2.0499290 magnetization Broyden mixing: rms(total) = 0.42976E-01 rms(broyden)= 0.42954E-01 rms(prec ) = 0.90114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 2.3661 1.1161 1.1161 1.3672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3087.42193090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38684959 PAW double counting = 5593.28198383 -5531.76451936 entropy T*S EENTRO = 0.01161411 eigenvalues EBANDS = -583.95884221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07752727 eV energy without entropy = -89.08914138 energy(sigma->0) = -89.08139864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.1094001E-01 (-0.4678349E-02) number of electron 50.0000025 magnetization augmentation part 2.0382967 magnetization Broyden mixing: rms(total) = 0.32723E-01 rms(broyden)= 0.32709E-01 rms(prec ) = 0.58830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5844 2.3734 2.3734 0.9183 1.1284 1.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3096.53339598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76146864 PAW double counting = 5637.15386830 -5575.65255504 entropy T*S EENTRO = 0.01161560 eigenvalues EBANDS = -575.19490644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.06658726 eV energy without entropy = -89.07820286 energy(sigma->0) = -89.07045913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2415009E-02 (-0.1015632E-02) number of electron 50.0000025 magnetization augmentation part 2.0436128 magnetization Broyden mixing: rms(total) = 0.11994E-01 rms(broyden)= 0.11989E-01 rms(prec ) = 0.32024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5596 2.7181 2.2066 0.9679 1.1648 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3098.42019193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71428400 PAW double counting = 5568.74413866 -5507.20143743 entropy T*S EENTRO = 0.01161562 eigenvalues EBANDS = -573.30472884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.06900227 eV energy without entropy = -89.08061789 energy(sigma->0) = -89.07287414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2270228E-02 (-0.2818274E-03) number of electron 50.0000025 magnetization augmentation part 2.0441622 magnetization Broyden mixing: rms(total) = 0.10864E-01 rms(broyden)= 0.10863E-01 rms(prec ) = 0.22533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6310 2.8990 2.6944 1.4411 0.9472 1.1911 1.1221 1.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3101.03592798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79532722 PAW double counting = 5573.68914468 -5512.14074334 entropy T*S EENTRO = 0.01161546 eigenvalues EBANDS = -570.77800620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07127250 eV energy without entropy = -89.08288796 energy(sigma->0) = -89.07514432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.5303603E-02 (-0.1681923E-03) number of electron 50.0000025 magnetization augmentation part 2.0436646 magnetization Broyden mixing: rms(total) = 0.63981E-02 rms(broyden)= 0.63966E-02 rms(prec ) = 0.12002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7285 3.8419 2.3682 2.3682 0.9325 1.1093 1.1093 1.0494 1.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3102.68150958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79781570 PAW double counting = 5562.93229992 -5501.37654331 entropy T*S EENTRO = 0.01161517 eigenvalues EBANDS = -569.14757167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07657610 eV energy without entropy = -89.08819127 energy(sigma->0) = -89.08044783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2575796E-02 (-0.6666789E-04) number of electron 50.0000025 magnetization augmentation part 2.0425344 magnetization Broyden mixing: rms(total) = 0.39224E-02 rms(broyden)= 0.39212E-02 rms(prec ) = 0.73779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8099 4.7632 2.6238 2.2502 0.9137 1.1558 1.1841 1.1841 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.75623555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83180781 PAW double counting = 5574.77514199 -5513.22184141 entropy T*S EENTRO = 0.01161540 eigenvalues EBANDS = -568.10695780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.07915190 eV energy without entropy = -89.09076730 energy(sigma->0) = -89.08302370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.3062300E-02 (-0.6245568E-04) number of electron 50.0000025 magnetization augmentation part 2.0425663 magnetization Broyden mixing: rms(total) = 0.30448E-02 rms(broyden)= 0.30430E-02 rms(prec ) = 0.47156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 5.7361 2.7255 2.1020 1.7469 0.9368 0.9368 1.1462 1.1462 1.0901 1.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.93967709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81975893 PAW double counting = 5569.23461889 -5507.68203696 entropy T*S EENTRO = 0.01161565 eigenvalues EBANDS = -567.91381129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08221420 eV energy without entropy = -89.09382985 energy(sigma->0) = -89.08608608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.8814364E-03 (-0.9315587E-05) number of electron 50.0000025 magnetization augmentation part 2.0428141 magnetization Broyden mixing: rms(total) = 0.13593E-02 rms(broyden)= 0.13590E-02 rms(prec ) = 0.26214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9341 6.2628 2.8981 2.4490 1.9710 1.1335 1.1335 1.1667 1.1667 1.1691 0.9299 0.9951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.90944787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81477451 PAW double counting = 5570.54962025 -5508.99626066 entropy T*S EENTRO = 0.01161551 eigenvalues EBANDS = -567.94071503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08309563 eV energy without entropy = -89.09471115 energy(sigma->0) = -89.08696747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1031500E-02 (-0.1836190E-04) number of electron 50.0000025 magnetization augmentation part 2.0429322 magnetization Broyden mixing: rms(total) = 0.15861E-02 rms(broyden)= 0.15849E-02 rms(prec ) = 0.21951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9476 6.7973 3.2730 2.5580 2.0277 1.4517 1.0869 1.0869 1.1516 1.1516 0.9526 0.9526 0.8809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.94908140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81364161 PAW double counting = 5572.21791724 -5510.66464434 entropy T*S EENTRO = 0.01161543 eigenvalues EBANDS = -567.90089332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08412713 eV energy without entropy = -89.09574256 energy(sigma->0) = -89.08799894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.2339267E-03 (-0.3489755E-05) number of electron 50.0000025 magnetization augmentation part 2.0429342 magnetization Broyden mixing: rms(total) = 0.77734E-03 rms(broyden)= 0.77684E-03 rms(prec ) = 0.10898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9452 7.0900 3.6518 2.6106 2.1260 1.3539 1.1381 1.1381 0.9168 0.9168 1.0981 1.0981 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.93605854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81278610 PAW double counting = 5571.49241098 -5509.93930623 entropy T*S EENTRO = 0.01161549 eigenvalues EBANDS = -567.91312652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08436106 eV energy without entropy = -89.09597655 energy(sigma->0) = -89.08823289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.1228204E-03 (-0.2239256E-05) number of electron 50.0000025 magnetization augmentation part 2.0429753 magnetization Broyden mixing: rms(total) = 0.48897E-03 rms(broyden)= 0.48854E-03 rms(prec ) = 0.68185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9700 7.2994 4.0248 2.4645 2.4645 1.6411 1.0830 1.0830 1.1767 1.1767 1.1936 1.1936 0.9539 0.9539 0.8717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.91376384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81152615 PAW double counting = 5571.48394238 -5509.93065959 entropy T*S EENTRO = 0.01161549 eigenvalues EBANDS = -567.93446213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08448388 eV energy without entropy = -89.09609937 energy(sigma->0) = -89.08835571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.9930177E-04 (-0.1577486E-05) number of electron 50.0000025 magnetization augmentation part 2.0428738 magnetization Broyden mixing: rms(total) = 0.48079E-03 rms(broyden)= 0.48057E-03 rms(prec ) = 0.62845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9904 7.5412 4.3247 2.8390 2.6401 1.9459 1.3128 1.1501 1.1501 0.9403 0.9403 0.8981 1.0856 1.0856 1.0010 1.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.90970090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81173931 PAW double counting = 5571.34630291 -5509.79325726 entropy T*S EENTRO = 0.01161550 eigenvalues EBANDS = -567.93860040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08458318 eV energy without entropy = -89.09619868 energy(sigma->0) = -89.08845502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2411111E-04 (-0.3029925E-06) number of electron 50.0000025 magnetization augmentation part 2.0428437 magnetization Broyden mixing: rms(total) = 0.34978E-03 rms(broyden)= 0.34976E-03 rms(prec ) = 0.44720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9954 7.7788 4.6603 2.6995 2.6995 1.9955 1.1608 1.1608 1.4679 1.1699 1.1699 1.1442 1.1442 0.9424 0.9424 0.8952 0.8952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.91049129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81197009 PAW double counting = 5571.39725504 -5509.84423673 entropy T*S EENTRO = 0.01161549 eigenvalues EBANDS = -567.93803756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08460729 eV energy without entropy = -89.09622279 energy(sigma->0) = -89.08847912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.9049159E-05 (-0.5272751E-06) number of electron 50.0000025 magnetization augmentation part 2.0428437 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.75216646 -Hartree energ DENC = -3103.91207339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81198802 PAW double counting = 5571.35341073 -5509.80037171 entropy T*S EENTRO = 0.01161548 eigenvalues EBANDS = -567.93650314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08461634 eV energy without entropy = -89.09623182 energy(sigma->0) = -89.08848817 -------------------------------------------------------------------------------------------------------- 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 -79.5610 2 -79.2027 3 -79.9921 4 -80.5835 5 -93.1989 6 -92.9429 7 -93.4840 8 -93.0138 9 -39.7078 10 -39.7136 11 -39.4567 12 -39.4115 13 -40.1251 14 -40.1184 15 -39.0756 16 -38.9193 17 -39.5205 18 -43.5498 E-fermi : -5.0974 XC(G=0): -2.5867 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9380 2.00000 2 -24.1426 2.00000 3 -23.6500 2.00000 4 -23.0343 2.00000 5 -14.7561 2.00000 6 -13.4161 2.00000 7 -13.1464 2.00000 8 -11.6380 2.00000 9 -10.6236 2.00000 10 -10.2399 2.00000 11 -9.6164 2.00000 12 -9.3039 2.00000 13 -9.2323 2.00000 14 -8.8937 2.00000 15 -8.3599 2.00000 16 -8.3502 2.00000 17 -8.1740 2.00000 18 -7.5228 2.00000 19 -7.3476 2.00000 20 -7.0125 2.00000 21 -6.8043 2.00000 22 -6.4509 2.00000 23 -6.2339 2.00000 24 -5.8062 2.00001 25 -5.2615 1.99018 26 -0.0623 -0.00000 27 0.1078 -0.00000 28 0.2471 0.00000 29 0.6552 0.00000 30 0.8976 0.00000 31 1.0818 0.00000 32 1.3280 0.00000 33 1.5469 0.00000 34 1.6087 0.00000 35 1.6282 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.9386 2.00000 2 -24.1430 2.00000 3 -23.6506 2.00000 4 -23.0347 2.00000 5 -14.7564 2.00000 6 -13.4165 2.00000 7 -13.1466 2.00000 8 -11.6386 2.00000 9 -10.6229 2.00000 10 -10.2406 2.00000 11 -9.6170 2.00000 12 -9.3040 2.00000 13 -9.2339 2.00000 14 -8.8931 2.00000 15 -8.3600 2.00000 16 -8.3510 2.00000 17 -8.1751 2.00000 18 -7.5235 2.00000 19 -7.3486 2.00000 20 -7.0139 2.00000 21 -6.8055 2.00000 22 -6.4524 2.00000 23 -6.2337 2.00000 24 -5.8082 2.00001 25 -5.2626 1.99271 26 0.0396 -0.00000 27 0.2025 -0.00000 28 0.2658 0.00000 29 0.6207 0.00000 30 0.7136 0.00000 31 1.0327 0.00000 32 1.1627 0.00000 33 1.4783 0.00000 34 1.5305 0.00000 35 1.7135 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1307.03457 -3604.05719 -1057.59870 129.30989 152.96207 1173.19656 n-local 13.47347 14.98041 16.29692 -2.00482 1.40961 1.94353 augment 7.97313 6.16992 7.94221 0.57141 0.21362 0.39812 Kinetic 758.01149 717.72261 763.75664 6.55137 5.45784 13.03663 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9486998 -3.9605809 -2.3925466 0.7358122 -0.4557996 -1.5837990 in kB -3.1221627 -6.3455530 -3.8332839 1.1789016 -0.7302719 -2.5375268 external PRESSURE = -4.4336665 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.471E+02 0.205E+03 0.735E+02 0.513E+02 -.226E+03 -.840E+02 -.406E+01 0.210E+02 0.106E+02 0.216E-03 -.802E-03 -.569E-03 -.857E+02 -.346E+02 0.145E+03 0.781E+02 0.352E+02 -.155E+03 0.763E+01 -.390E+00 0.100E+02 -.358E-03 0.235E-03 0.326E-04 0.556E+02 0.725E+02 -.185E+03 -.469E+02 -.798E+02 0.201E+03 -.869E+01 0.722E+01 -.160E+02 -.133E-03 0.350E-03 -.355E-03 0.869E+02 -.121E+03 -.106E+02 -.786E+02 0.109E+03 0.246E+01 -.829E+01 0.117E+02 0.794E+01 0.517E-03 -.660E-03 -.403E-03 0.119E+03 0.142E+03 -.137E+02 -.121E+03 -.145E+03 0.133E+02 0.202E+01 0.263E+01 0.307E+00 0.122E-03 -.777E-03 -.770E-03 -.177E+03 0.655E+02 0.450E+02 0.180E+03 -.653E+02 -.452E+02 -.330E+01 -.819E-01 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.0846163422 eV energy without entropy= -89.0962318200 energy(sigma->0) = -89.08848817 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.240 2.960 0.006 4.206 2 1.233 2.971 0.004 4.208 3 1.236 2.978 0.005 4.218 4 1.247 2.958 0.007 4.212 5 0.673 0.954 0.301 1.928 6 0.668 0.946 0.303 1.917 7 0.679 0.974 0.302 1.956 8 0.658 0.891 0.231 1.780 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.155 0.001 0.000 0.156 14 0.154 0.001 0.000 0.155 15 0.149 0.001 0.000 0.150 16 0.153 0.001 0.000 0.154 17 0.150 0.001 0.000 0.150 18 0.127 0.005 0.000 0.133 -------------------------------------------------- tot 9.13 15.64 1.16 25.93 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 159.140 User time (sec): 158.196 System time (sec): 0.944 Elapsed time (sec): 159.351 Maximum memory used (kb): 884000. Average memory used (kb): N/A Minor page faults: 176218 Major page faults: 0 Voluntary context switches: 4704