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 00:20:53 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 0.467 0.232 0.487- 5 1.64 6 1.65 2 0.517 0.484 0.404- 6 1.64 8 1.65 3 0.323 0.360 0.679- 7 1.63 5 1.65 4 0.343 0.605 0.577- 18 0.97 7 1.66 5 0.330 0.230 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.338 0.438- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.279 0.515 0.701- 14 1.48 13 1.48 3 1.63 4 1.66 8 0.525 0.649 0.403- 16 1.48 17 1.49 15 1.51 2 1.65 9 0.329 0.108 0.662- 5 1.49 10 0.214 0.234 0.484- 5 1.49 11 0.649 0.281 0.317- 6 1.49 12 0.682 0.350 0.551- 6 1.49 13 0.132 0.530 0.697- 7 1.48 14 0.339 0.561 0.828- 7 1.48 15 0.399 0.731 0.392- 8 1.51 16 0.591 0.682 0.274- 8 1.48 17 0.605 0.697 0.518- 8 1.49 18 0.301 0.685 0.542- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467366450 0.231994480 0.486621960 0.517480940 0.483503050 0.404168790 0.323286630 0.359709370 0.678531090 0.343091520 0.605102680 0.577048720 0.330258950 0.230112820 0.576989400 0.584171910 0.337883850 0.438461400 0.279260200 0.515458380 0.700740750 0.525075710 0.648592790 0.402559220 0.329013980 0.108069290 0.661979330 0.213845390 0.234198030 0.484479090 0.649477310 0.281227110 0.316789780 0.681683450 0.350478710 0.550996680 0.131833250 0.530335800 0.697220200 0.338756290 0.561101530 0.827885230 0.398612880 0.730970690 0.392413950 0.590587100 0.681772870 0.274166190 0.605455920 0.696572180 0.518497760 0.300828230 0.685434320 0.541508440 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) 0.46736645 0.23199448 0.48662196 0.51748094 0.48350305 0.40416879 0.32328663 0.35970937 0.67853109 0.34309152 0.60510268 0.57704872 0.33025895 0.23011282 0.57698940 0.58417191 0.33788385 0.43846140 0.27926020 0.51545838 0.70074075 0.52507571 0.64859279 0.40255922 0.32901398 0.10806929 0.66197933 0.21384539 0.23419803 0.48447909 0.64947731 0.28122711 0.31678978 0.68168345 0.35047871 0.55099668 0.13183325 0.53033580 0.69722020 0.33875629 0.56110153 0.82788523 0.39861288 0.73097069 0.39241395 0.59058710 0.68177287 0.27416619 0.60545592 0.69657218 0.51849776 0.30082823 0.68543432 0.54150844 position of ions in cartesian coordinates (Angst): 4.67366450 2.31994480 4.86621960 5.17480940 4.83503050 4.04168790 3.23286630 3.59709370 6.78531090 3.43091520 6.05102680 5.77048720 3.30258950 2.30112820 5.76989400 5.84171910 3.37883850 4.38461400 2.79260200 5.15458380 7.00740750 5.25075710 6.48592790 4.02559220 3.29013980 1.08069290 6.61979330 2.13845390 2.34198030 4.84479090 6.49477310 2.81227110 3.16789780 6.81683450 3.50478710 5.50996680 1.31833250 5.30335800 6.97220200 3.38756290 5.61101530 8.27885230 3.98612880 7.30970690 3.92413950 5.90587100 6.81772870 2.74166190 6.05455920 6.96572180 5.18497760 3.00828230 6.85434320 5.41508440 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4060 (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) : 0.3707063E+03 (-0.1431448E+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 = 1055.75276171 -Hartree energ DENC = -2848.55146749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25854352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00403213 eigenvalues EBANDS = -269.47431742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.70630619 eV energy without entropy = 370.71033832 energy(sigma->0) = 370.70765023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3663003E+03 (-0.3535206E+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 = 1055.75276171 -Hartree energ DENC = -2848.55146749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25854352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00404463 eigenvalues EBANDS = -635.78273763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.40596273 eV energy without entropy = 4.40191811 energy(sigma->0) = 4.40461453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9985215E+02 (-0.9953898E+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 = 1055.75276171 -Hartree energ DENC = -2848.55146749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25854352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02508752 eigenvalues EBANDS = -735.65593334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44619009 eV energy without entropy = -95.47127760 energy(sigma->0) = -95.45455259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4352571E+01 (-0.4342311E+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 = 1055.75276171 -Hartree energ DENC = -2848.55146749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25854352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03612413 eigenvalues EBANDS = -740.01954132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.79876146 eV energy without entropy = -99.83488559 energy(sigma->0) = -99.81080283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8316977E-01 (-0.8313583E-01) number of electron 49.9999977 magnetization augmentation part 2.6692844 magnetization Broyden mixing: rms(total) = 0.22175E+01 rms(broyden)= 0.22165E+01 rms(prec ) = 0.27247E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -2848.55146749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25854352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03546421 eigenvalues EBANDS = -740.10205118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.88193123 eV energy without entropy = -99.91739544 energy(sigma->0) = -99.89375263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) : 0.8483454E+01 (-0.2991834E+01) number of electron 49.9999985 magnetization augmentation part 2.1163041 magnetization Broyden mixing: rms(total) = 0.11592E+01 rms(broyden)= 0.11589E+01 rms(prec ) = 0.12956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 1.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -2950.69961509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88739259 PAW double counting = 3101.00579755 -3039.40765146 entropy T*S EENTRO = 0.02214266 eigenvalues EBANDS = -634.59445648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39847732 eV energy without entropy = -91.42061998 energy(sigma->0) = -91.40585821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8560416E+00 (-0.1729810E+00) number of electron 49.9999986 magnetization augmentation part 2.0292008 magnetization Broyden mixing: rms(total) = 0.47891E+00 rms(broyden)= 0.47885E+00 rms(prec ) = 0.58808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 1.1269 1.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -2977.63255718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99416615 PAW double counting = 4723.71598540 -4662.24283659 entropy T*S EENTRO = 0.01820070 eigenvalues EBANDS = -608.78330713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54243574 eV energy without entropy = -90.56063644 energy(sigma->0) = -90.54850264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3989140E+00 (-0.5611141E-01) number of electron 49.9999985 magnetization augmentation part 2.0508006 magnetization Broyden mixing: rms(total) = 0.16364E+00 rms(broyden)= 0.16362E+00 rms(prec ) = 0.22891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.1891 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -2993.30440265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.24536903 PAW double counting = 5439.34357615 -5377.87783002 entropy T*S EENTRO = 0.01620207 eigenvalues EBANDS = -593.95434922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14352172 eV energy without entropy = -90.15972379 energy(sigma->0) = -90.14892241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9398912E-01 (-0.1340628E-01) number of electron 49.9999984 magnetization augmentation part 2.0542206 magnetization Broyden mixing: rms(total) = 0.43541E-01 rms(broyden)= 0.43518E-01 rms(prec ) = 0.91210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.4131 1.1057 1.1057 1.5429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3009.59107784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25150384 PAW double counting = 5725.96158039 -5664.54861532 entropy T*S EENTRO = 0.01416221 eigenvalues EBANDS = -578.52499879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04953259 eV energy without entropy = -90.06369480 energy(sigma->0) = -90.05425333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9234752E-02 (-0.5707598E-02) number of electron 49.9999985 magnetization augmentation part 2.0424755 magnetization Broyden mixing: rms(total) = 0.34649E-01 rms(broyden)= 0.34634E-01 rms(prec ) = 0.58685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5963 2.3760 2.3760 0.9351 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3019.64520064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65773885 PAW double counting = 5759.93738650 -5698.53890664 entropy T*S EENTRO = 0.01289338 eigenvalues EBANDS = -568.85212219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04029784 eV energy without entropy = -90.05319122 energy(sigma->0) = -90.04459564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4090154E-02 (-0.1260382E-02) number of electron 49.9999984 magnetization augmentation part 2.0482450 magnetization Broyden mixing: rms(total) = 0.13392E-01 rms(broyden)= 0.13388E-01 rms(prec ) = 0.32097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5703 2.6783 2.1367 0.9699 1.2671 1.1849 1.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3020.42537491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55993115 PAW double counting = 5687.84383845 -5626.39949111 entropy T*S EENTRO = 0.01295366 eigenvalues EBANDS = -568.02415815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04438800 eV energy without entropy = -90.05734166 energy(sigma->0) = -90.04870588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2385343E-02 (-0.4644243E-03) number of electron 49.9999984 magnetization augmentation part 2.0498951 magnetization Broyden mixing: rms(total) = 0.13400E-01 rms(broyden)= 0.13397E-01 rms(prec ) = 0.24024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5685 2.7020 2.7020 0.9533 1.2018 1.2018 1.1094 1.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3023.10060103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64744717 PAW double counting = 5697.48274030 -5636.03189294 entropy T*S EENTRO = 0.01285339 eigenvalues EBANDS = -565.44523313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04677334 eV energy without entropy = -90.05962673 energy(sigma->0) = -90.05105780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3548789E-02 (-0.1909043E-03) number of electron 49.9999984 magnetization augmentation part 2.0477842 magnetization Broyden mixing: rms(total) = 0.73695E-02 rms(broyden)= 0.73676E-02 rms(prec ) = 0.14501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 3.9815 2.4706 2.2562 0.9320 1.0779 1.0779 1.0614 1.0614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3024.27479883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64909450 PAW double counting = 5688.78223583 -5627.32912043 entropy T*S EENTRO = 0.01261139 eigenvalues EBANDS = -564.27825750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05032213 eV energy without entropy = -90.06293352 energy(sigma->0) = -90.05452593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3405229E-02 (-0.1177030E-03) number of electron 49.9999984 magnetization augmentation part 2.0467890 magnetization Broyden mixing: rms(total) = 0.58485E-02 rms(broyden)= 0.58469E-02 rms(prec ) = 0.90172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7478 4.5927 2.4427 2.4427 1.1752 1.1752 1.0977 0.8946 0.9548 0.9548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3025.78522971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68966715 PAW double counting = 5701.74595828 -5640.29254273 entropy T*S EENTRO = 0.01254807 eigenvalues EBANDS = -562.81204132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05372736 eV energy without entropy = -90.06627543 energy(sigma->0) = -90.05791005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.2630492E-02 (-0.3929255E-04) number of electron 49.9999984 magnetization augmentation part 2.0463155 magnetization Broyden mixing: rms(total) = 0.40179E-02 rms(broyden)= 0.40172E-02 rms(prec ) = 0.60425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8602 5.7985 2.7267 2.2026 1.7238 1.0777 1.0777 1.1165 1.1165 0.9274 0.8350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3026.12638684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69242336 PAW double counting = 5699.41269780 -5637.96157622 entropy T*S EENTRO = 0.01257747 eigenvalues EBANDS = -562.47400632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05635785 eV energy without entropy = -90.06893532 energy(sigma->0) = -90.06055034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1428375E-02 (-0.5394712E-04) number of electron 49.9999984 magnetization augmentation part 2.0478546 magnetization Broyden mixing: rms(total) = 0.30891E-02 rms(broyden)= 0.30862E-02 rms(prec ) = 0.43110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9255 6.2091 3.0162 2.5310 1.9215 1.1045 1.1045 1.1714 1.1714 1.1099 0.9205 0.9205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3025.95575604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67420863 PAW double counting = 5693.61457801 -5632.16031228 entropy T*S EENTRO = 0.01261820 eigenvalues EBANDS = -562.63103565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05778622 eV energy without entropy = -90.07040442 energy(sigma->0) = -90.06199229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.8928720E-03 (-0.2010853E-04) number of electron 49.9999984 magnetization augmentation part 2.0476439 magnetization Broyden mixing: rms(total) = 0.13667E-02 rms(broyden)= 0.13657E-02 rms(prec ) = 0.17914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9502 6.7386 3.4383 2.5057 2.1530 1.0886 1.0886 1.4049 1.1452 1.1452 0.9139 0.9139 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3026.02514624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67555975 PAW double counting = 5696.87914764 -5635.42618454 entropy T*S EENTRO = 0.01257763 eigenvalues EBANDS = -562.56254625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05867910 eV energy without entropy = -90.07125673 energy(sigma->0) = -90.06287164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2736542E-03 (-0.3701598E-05) number of electron 49.9999984 magnetization augmentation part 2.0476562 magnetization Broyden mixing: rms(total) = 0.75546E-03 rms(broyden)= 0.75522E-03 rms(prec ) = 0.10013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0516 7.3052 4.0680 2.5837 2.5837 1.8503 1.0801 1.0801 1.1470 1.1470 1.0195 1.0195 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3025.97646638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67258717 PAW double counting = 5696.81679445 -5635.36355453 entropy T*S EENTRO = 0.01259035 eigenvalues EBANDS = -562.60881672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05895275 eV energy without entropy = -90.07154310 energy(sigma->0) = -90.06314953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 502 total energy-change (2. order) :-0.1696075E-03 (-0.2911653E-05) number of electron 49.9999984 magnetization augmentation part 2.0474852 magnetization Broyden mixing: rms(total) = 0.38691E-03 rms(broyden)= 0.38666E-03 rms(prec ) = 0.49924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9879 7.4571 4.2962 2.6628 2.4134 1.8619 1.0725 1.0725 1.1553 1.1553 1.0319 1.0319 0.9574 0.9293 0.7332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3025.97406479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67322168 PAW double counting = 5698.27427651 -5636.82122149 entropy T*S EENTRO = 0.01259175 eigenvalues EBANDS = -562.61183893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05912236 eV energy without entropy = -90.07171411 energy(sigma->0) = -90.06331961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1636508E-04 (-0.2438333E-06) number of electron 49.9999984 magnetization augmentation part 2.0474326 magnetization Broyden mixing: rms(total) = 0.35822E-03 rms(broyden)= 0.35816E-03 rms(prec ) = 0.44258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0187 7.6582 4.4195 2.6320 2.2941 1.8002 1.8002 1.0897 1.0897 1.1831 1.1831 1.3174 1.0126 1.0126 0.9194 0.8694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3025.98334429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67374129 PAW double counting = 5698.40375018 -5636.95082038 entropy T*S EENTRO = 0.01258736 eigenvalues EBANDS = -562.60296579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05913872 eV energy without entropy = -90.07172608 energy(sigma->0) = -90.06333451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.4052236E-04 (-0.7202844E-06) number of electron 49.9999984 magnetization augmentation part 2.0474629 magnetization Broyden mixing: rms(total) = 0.34118E-03 rms(broyden)= 0.34105E-03 rms(prec ) = 0.43641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0121 7.8600 4.6800 2.9312 2.4910 2.2291 1.7087 1.0665 1.0665 1.1422 1.1422 1.1158 1.1158 0.9375 0.9375 0.8851 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3025.98069633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67359607 PAW double counting = 5697.63663948 -5636.18358160 entropy T*S EENTRO = 0.01258570 eigenvalues EBANDS = -562.60563546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05917924 eV energy without entropy = -90.07176494 energy(sigma->0) = -90.06337448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4838715E-05 (-0.1324490E-06) number of electron 49.9999984 magnetization augmentation part 2.0474629 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.75276171 -Hartree energ DENC = -3025.97826165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67351108 PAW double counting = 5697.65034730 -5636.19723614 entropy T*S EENTRO = 0.01258869 eigenvalues EBANDS = -562.60804627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05918408 eV energy without entropy = -90.07177278 energy(sigma->0) = -90.06338031 -------------------------------------------------------------------------------------------------------- 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 -79.5981 2 -79.4377 3 -79.7784 4 -79.9301 5 -93.1357 6 -93.0058 7 -93.1444 8 -92.5790 9 -39.7119 10 -39.6280 11 -39.5384 12 -39.4713 13 -39.8133 14 -39.7318 15 -39.5578 16 -39.1730 17 -39.4567 18 -44.1663 E-fermi : -5.5894 XC(G=0): -2.6156 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4565 2.00000 2 -23.9903 2.00000 3 -23.6545 2.00000 4 -23.2434 2.00000 5 -14.1353 2.00000 6 -13.3395 2.00000 7 -12.7724 2.00000 8 -11.5372 2.00000 9 -10.4776 2.00000 10 -10.0829 2.00000 11 -9.4171 2.00000 12 -9.2796 2.00000 13 -8.9282 2.00000 14 -8.9079 2.00000 15 -8.3069 2.00000 16 -8.1719 2.00000 17 -7.9542 2.00000 18 -7.3219 2.00000 19 -7.2748 2.00000 20 -6.9590 2.00000 21 -6.8006 2.00000 22 -6.2695 2.00002 23 -6.1703 2.00032 24 -6.0860 2.00250 25 -5.7561 1.99630 26 -0.0476 0.00000 27 0.2797 0.00000 28 0.4112 0.00000 29 0.6559 0.00000 30 0.8522 0.00000 31 1.2139 0.00000 32 1.3375 0.00000 33 1.5226 0.00000 34 1.6211 0.00000 35 1.7124 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4570 2.00000 2 -23.9909 2.00000 3 -23.6549 2.00000 4 -23.2439 2.00000 5 -14.1355 2.00000 6 -13.3400 2.00000 7 -12.7726 2.00000 8 -11.5380 2.00000 9 -10.4764 2.00000 10 -10.0840 2.00000 11 -9.4190 2.00000 12 -9.2797 2.00000 13 -8.9284 2.00000 14 -8.9072 2.00000 15 -8.3073 2.00000 16 -8.1727 2.00000 17 -7.9551 2.00000 18 -7.3224 2.00000 19 -7.2756 2.00000 20 -6.9612 2.00000 21 -6.8016 2.00000 22 -6.2711 2.00002 23 -6.1673 2.00034 24 -6.0882 2.00238 25 -5.7592 2.00302 26 0.1402 0.00000 27 0.2833 0.00000 28 0.4184 0.00000 29 0.6381 0.00000 30 0.7607 0.00000 31 0.9736 0.00000 32 1.2585 0.00000 33 1.4225 0.00000 34 1.6013 0.00000 35 1.6960 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-204.56195 -0.07792 -0.24621 -0.49650 Local -1226.25142 -3384.79110 -1196.09844 71.53968 172.97487 1173.18848 n-local 15.02654 16.39486 16.46576 -1.27569 -0.11151 1.03155 augment 7.89484 5.96075 8.06698 0.66224 0.57192 0.26947 Kinetic 759.45151 712.94934 766.04871 9.40723 9.66479 9.13475 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8407145 -3.7184393 -1.5793593 0.9733565 -0.0835439 -1.2917078 in kB -2.9491510 -5.9575991 -2.5304136 1.5594897 -0.1338522 -2.0695450 external PRESSURE = -3.8123879 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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0.007644 3.43092 6.05103 5.77049 -0.179776 0.202488 0.175614 3.30259 2.30113 5.76989 -0.045911 0.043066 -0.056415 5.84172 3.37884 4.38461 0.029502 0.075566 0.034077 2.79260 5.15458 7.00741 -0.022848 0.061044 -0.033263 5.25076 6.48593 4.02559 0.057988 0.128921 -0.065346 3.29014 1.08069 6.61979 0.054309 0.002826 -0.046279 2.13845 2.34198 4.84479 -0.064374 -0.024247 -0.003733 6.49477 2.81227 3.16790 -0.098144 0.028869 0.069575 6.81683 3.50479 5.50997 0.008416 0.085143 -0.069849 1.31833 5.30336 6.97220 -0.186747 -0.025305 0.080816 3.38756 5.61102 8.27885 0.009995 -0.029215 0.215990 3.98613 7.30971 3.92414 0.180358 -0.255606 -0.169174 5.90587 6.81773 2.74166 0.335349 0.075540 -0.198367 6.05456 6.96572 5.18498 0.006343 0.062532 -0.043499 3.00828 6.85434 5.41508 -0.067745 -0.273049 0.223574 ----------------------------------------------------------------------------------- total drift: -0.000510 0.009440 -0.014454 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0591840837 eV energy without entropy= -90.0717727754 energy(sigma->0) = -90.06338031 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.212 2 1.232 2.978 0.005 4.214 3 1.235 2.978 0.005 4.217 4 1.244 2.960 0.010 4.214 5 0.672 0.956 0.305 1.932 6 0.669 0.953 0.306 1.928 7 0.676 0.969 0.305 1.950 8 0.680 0.960 0.210 1.850 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.152 16 0.154 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.150 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 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): 159.257 User time (sec): 158.389 System time (sec): 0.868 Elapsed time (sec): 159.405 Maximum memory used (kb): 890372. Average memory used (kb): N/A Minor page faults: 170306 Major page faults: 0 Voluntary context switches: 2426