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 07:30:41 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 0.465 0.260 0.490- 6 1.63 5 1.64 2 0.552 0.504 0.424- 6 1.63 8 1.64 3 0.289 0.348 0.677- 5 1.64 7 1.64 4 0.254 0.582 0.557- 18 0.97 7 1.66 5 0.325 0.230 0.569- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.348 0.447- 11 1.48 12 1.49 2 1.63 1 1.63 7 0.246 0.504 0.703- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.575 0.665 0.400- 16 1.50 15 1.50 17 1.50 2 1.64 9 0.343 0.104 0.647- 5 1.49 10 0.217 0.215 0.468- 5 1.49 11 0.647 0.290 0.320- 6 1.48 12 0.699 0.343 0.553- 6 1.49 13 0.106 0.513 0.753- 7 1.49 14 0.345 0.559 0.800- 7 1.49 15 0.447 0.737 0.431- 8 1.50 16 0.614 0.691 0.258- 8 1.50 17 0.685 0.715 0.488- 8 1.50 18 0.205 0.665 0.547- 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) 0.465165480 0.259775480 0.490192770 0.552364370 0.503790350 0.423932900 0.288558000 0.347630520 0.676687190 0.254039120 0.582239830 0.557159510 0.325050480 0.229581160 0.569421380 0.595554740 0.348127550 0.446688320 0.246002300 0.503827340 0.702709770 0.574767220 0.664715280 0.399780680 0.342680770 0.103670240 0.646500630 0.217240670 0.215181460 0.467868400 0.647393570 0.290216680 0.320353420 0.698875990 0.342771440 0.553292830 0.106211060 0.513407790 0.753256990 0.344621190 0.558800410 0.799886380 0.447163020 0.736942230 0.430767470 0.614244670 0.691089240 0.258011500 0.685047170 0.715467480 0.487943130 0.205106150 0.665283350 0.546604920 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) 0.46516548 0.25977548 0.49019277 0.55236437 0.50379035 0.42393290 0.28855800 0.34763052 0.67668719 0.25403912 0.58223983 0.55715951 0.32505048 0.22958116 0.56942138 0.59555474 0.34812755 0.44668832 0.24600230 0.50382734 0.70270977 0.57476722 0.66471528 0.39978068 0.34268077 0.10367024 0.64650063 0.21724067 0.21518146 0.46786840 0.64739357 0.29021668 0.32035342 0.69887599 0.34277144 0.55329283 0.10621106 0.51340779 0.75325699 0.34462119 0.55880041 0.79988638 0.44716302 0.73694223 0.43076747 0.61424467 0.69108924 0.25801150 0.68504717 0.71546748 0.48794313 0.20510615 0.66528335 0.54660492 position of ions in cartesian coordinates (Angst): 4.65165480 2.59775480 4.90192770 5.52364370 5.03790350 4.23932900 2.88558000 3.47630520 6.76687190 2.54039120 5.82239830 5.57159510 3.25050480 2.29581160 5.69421380 5.95554740 3.48127550 4.46688320 2.46002300 5.03827340 7.02709770 5.74767220 6.64715280 3.99780680 3.42680770 1.03670240 6.46500630 2.17240670 2.15181460 4.67868400 6.47393570 2.90216680 3.20353420 6.98875990 3.42771440 5.53292830 1.06211060 5.13407790 7.53256990 3.44621190 5.58800410 7.99886380 4.47163020 7.36942230 4.30767470 6.14244670 6.91089240 2.58011500 6.85047170 7.15467480 4.87943130 2.05106150 6.65283350 5.46604920 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3680075E+03 (-0.1429492E+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 = 898.96631813 -Hartree energ DENC = -2692.35781932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84314298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00136401 eigenvalues EBANDS = -271.17029637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.00752743 eV energy without entropy = 368.00616341 energy(sigma->0) = 368.00707275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3664881E+03 (-0.3551006E+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 = 898.96631813 -Hartree energ DENC = -2692.35781932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84314298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00424904 eigenvalues EBANDS = -637.66127987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.51942894 eV energy without entropy = 1.51517991 energy(sigma->0) = 1.51801260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9755280E+02 (-0.9726520E+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 = 898.96631813 -Hartree energ DENC = -2692.35781932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84314298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02633919 eigenvalues EBANDS = -735.23616635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03336738 eV energy without entropy = -96.05970657 energy(sigma->0) = -96.04214711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4276366E+01 (-0.4267331E+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 = 898.96631813 -Hartree energ DENC = -2692.35781932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84314298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02994441 eigenvalues EBANDS = -739.51613709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30973290 eV energy without entropy = -100.33967731 energy(sigma->0) = -100.31971437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8345124E-01 (-0.8341717E-01) number of electron 49.9999946 magnetization augmentation part 2.6853028 magnetization Broyden mixing: rms(total) = 0.22365E+01 rms(broyden)= 0.22354E+01 rms(prec ) = 0.27496E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2692.35781932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84314298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02981697 eigenvalues EBANDS = -739.59946089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39318414 eV energy without entropy = -100.42300111 energy(sigma->0) = -100.40312313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8711705E+01 (-0.3118923E+01) number of electron 49.9999952 magnetization augmentation part 2.1211427 magnetization Broyden mixing: rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01 rms(prec ) = 0.13109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2796.61246647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61104102 PAW double counting = 3120.13253941 -3058.56863924 entropy T*S EENTRO = 0.02643724 eigenvalues EBANDS = -631.87186049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68147920 eV energy without entropy = -91.70791644 energy(sigma->0) = -91.69029161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8626436E+00 (-0.1786506E+00) number of electron 49.9999951 magnetization augmentation part 2.0378942 magnetization Broyden mixing: rms(total) = 0.48442E+00 rms(broyden)= 0.48433E+00 rms(prec ) = 0.59586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 1.1153 1.4086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2823.31369004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71961704 PAW double counting = 4755.15646697 -4693.71467201 entropy T*S EENTRO = 0.02616587 eigenvalues EBANDS = -606.29419274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81883559 eV energy without entropy = -90.84500146 energy(sigma->0) = -90.82755754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4111560E+00 (-0.5427129E-01) number of electron 49.9999951 magnetization augmentation part 2.0559825 magnetization Broyden mixing: rms(total) = 0.17737E+00 rms(broyden)= 0.17734E+00 rms(prec ) = 0.24474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 2.1175 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2839.43463709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00361166 PAW double counting = 5482.38335954 -5420.95645772 entropy T*S EENTRO = 0.02479645 eigenvalues EBANDS = -591.02982175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40767958 eV energy without entropy = -90.43247603 energy(sigma->0) = -90.41594506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9075328E-01 (-0.1539583E-01) number of electron 49.9999951 magnetization augmentation part 2.0653616 magnetization Broyden mixing: rms(total) = 0.57145E-01 rms(broyden)= 0.57062E-01 rms(prec ) = 0.10925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3335 2.2615 1.1279 1.1279 0.8166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2853.90547507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92732816 PAW double counting = 5797.17679384 -5735.79735683 entropy T*S EENTRO = 0.02651106 eigenvalues EBANDS = -577.34619680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31692630 eV energy without entropy = -90.34343736 energy(sigma->0) = -90.32576332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1465790E-01 (-0.3593040E-02) number of electron 49.9999951 magnetization augmentation part 2.0573811 magnetization Broyden mixing: rms(total) = 0.34771E-01 rms(broyden)= 0.34759E-01 rms(prec ) = 0.71278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 2.1786 1.7918 1.0507 1.0507 0.7621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2860.45937414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23798479 PAW double counting = 5844.25316424 -5782.89506008 entropy T*S EENTRO = 0.02473700 eigenvalues EBANDS = -571.06518954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30226840 eV energy without entropy = -90.32700540 energy(sigma->0) = -90.31051407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1666602E-02 (-0.1351318E-02) number of electron 49.9999951 magnetization augmentation part 2.0517585 magnetization Broyden mixing: rms(total) = 0.22673E-01 rms(broyden)= 0.22652E-01 rms(prec ) = 0.47699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 2.3905 2.3905 1.0741 1.0741 0.8254 0.8254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2865.41415727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37568846 PAW double counting = 5815.31909775 -5753.94421934 entropy T*S EENTRO = 0.02430349 eigenvalues EBANDS = -566.26611742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30393500 eV energy without entropy = -90.32823849 energy(sigma->0) = -90.31203617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3168331E-02 (-0.3150052E-03) number of electron 49.9999951 magnetization augmentation part 2.0544729 magnetization Broyden mixing: rms(total) = 0.14379E-01 rms(broyden)= 0.14341E-01 rms(prec ) = 0.30591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.5265 2.5265 1.1859 1.1859 0.9804 0.7389 0.7389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2868.07965288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42349765 PAW double counting = 5781.15841648 -5719.75922895 entropy T*S EENTRO = 0.02515576 eigenvalues EBANDS = -563.67676072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30710334 eV energy without entropy = -90.33225910 energy(sigma->0) = -90.31548859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3002524E-02 (-0.2156654E-03) number of electron 49.9999951 magnetization augmentation part 2.0562331 magnetization Broyden mixing: rms(total) = 0.11121E-01 rms(broyden)= 0.11108E-01 rms(prec ) = 0.21107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 3.0840 2.3609 1.7850 1.1591 1.1591 0.9653 0.7313 0.7313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2869.42630457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43895575 PAW double counting = 5768.72319878 -5707.31293100 entropy T*S EENTRO = 0.02450789 eigenvalues EBANDS = -562.35900204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31010586 eV energy without entropy = -90.33461375 energy(sigma->0) = -90.31827516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) :-0.4112615E-02 (-0.3021766E-03) number of electron 49.9999951 magnetization augmentation part 2.0538797 magnetization Broyden mixing: rms(total) = 0.62453E-02 rms(broyden)= 0.62348E-02 rms(prec ) = 0.11478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 4.0608 2.4461 2.1147 1.1374 1.1374 0.9622 0.8432 0.7058 0.7058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2871.62439528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49279060 PAW double counting = 5777.63910997 -5716.23140744 entropy T*S EENTRO = 0.02474190 eigenvalues EBANDS = -560.21652756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31421847 eV energy without entropy = -90.33896037 energy(sigma->0) = -90.32246577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1590667E-02 (-0.4144425E-04) number of electron 49.9999951 magnetization augmentation part 2.0537006 magnetization Broyden mixing: rms(total) = 0.52595E-02 rms(broyden)= 0.52578E-02 rms(prec ) = 0.86526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5965 4.2843 2.4088 2.4088 1.1699 1.1699 1.0708 1.0708 0.9374 0.7220 0.7220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2871.88073021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48265320 PAW double counting = 5772.90475991 -5711.49397864 entropy T*S EENTRO = 0.02461539 eigenvalues EBANDS = -559.95459812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31580914 eV energy without entropy = -90.34042453 energy(sigma->0) = -90.32401427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.2475508E-02 (-0.9927469E-04) number of electron 49.9999951 magnetization augmentation part 2.0549909 magnetization Broyden mixing: rms(total) = 0.39569E-02 rms(broyden)= 0.39523E-02 rms(prec ) = 0.61135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6901 5.5149 2.7080 2.0567 1.8283 1.1014 1.1014 0.9544 0.9544 0.9361 0.7177 0.7177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2872.03920843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47503561 PAW double counting = 5770.15783061 -5708.74560159 entropy T*S EENTRO = 0.02470768 eigenvalues EBANDS = -559.79251786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31828465 eV energy without entropy = -90.34299233 energy(sigma->0) = -90.32652054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1003815E-02 (-0.1956572E-04) number of electron 49.9999951 magnetization augmentation part 2.0548993 magnetization Broyden mixing: rms(total) = 0.38250E-02 rms(broyden)= 0.38234E-02 rms(prec ) = 0.52183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 5.6641 2.8703 2.1810 1.9469 1.1549 1.1549 0.9990 0.8877 0.7175 0.7175 0.8789 0.8789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2871.99155458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46601878 PAW double counting = 5767.94311469 -5706.53098988 entropy T*S EENTRO = 0.02460880 eigenvalues EBANDS = -559.83195560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31928846 eV energy without entropy = -90.34389727 energy(sigma->0) = -90.32749140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.5644695E-03 (-0.1197615E-04) number of electron 49.9999951 magnetization augmentation part 2.0548252 magnetization Broyden mixing: rms(total) = 0.19019E-02 rms(broyden)= 0.19008E-02 rms(prec ) = 0.27485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7290 6.2159 2.9715 2.4062 1.6390 1.6390 1.0206 1.0206 1.1515 1.1515 0.7206 0.7206 0.9100 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2872.04024593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46586631 PAW double counting = 5769.86339187 -5708.45094218 entropy T*S EENTRO = 0.02464824 eigenvalues EBANDS = -559.78404057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31985293 eV energy without entropy = -90.34450118 energy(sigma->0) = -90.32806901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.4533246E-03 (-0.1301452E-04) number of electron 49.9999951 magnetization augmentation part 2.0543586 magnetization Broyden mixing: rms(total) = 0.12780E-02 rms(broyden)= 0.12759E-02 rms(prec ) = 0.16839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7575 6.7401 3.3169 2.5035 2.0950 0.9974 0.9974 1.2820 1.1412 1.1412 1.0327 0.9592 0.9592 0.7196 0.7196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2872.08601950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46897413 PAW double counting = 5772.27314871 -5710.86118065 entropy T*S EENTRO = 0.02462485 eigenvalues EBANDS = -559.74132313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32030626 eV energy without entropy = -90.34493111 energy(sigma->0) = -90.32851454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1587838E-03 (-0.1548390E-05) number of electron 49.9999951 magnetization augmentation part 2.0543785 magnetization Broyden mixing: rms(total) = 0.10289E-02 rms(broyden)= 0.10288E-02 rms(prec ) = 0.13345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8052 7.1900 3.8811 2.5708 2.2495 1.0879 1.0879 1.1753 1.1753 1.2220 1.1071 1.1071 0.7204 0.7204 0.9103 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2872.07599957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46788604 PAW double counting = 5771.97591456 -5710.56376910 entropy T*S EENTRO = 0.02463473 eigenvalues EBANDS = -559.75060103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32046504 eV energy without entropy = -90.34509978 energy(sigma->0) = -90.32867662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.7470714E-04 (-0.1288938E-05) number of electron 49.9999951 magnetization augmentation part 2.0544086 magnetization Broyden mixing: rms(total) = 0.40783E-03 rms(broyden)= 0.40738E-03 rms(prec ) = 0.55158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8834 7.5593 4.4419 2.5531 2.5531 2.0523 1.0947 1.0947 1.1129 1.1129 1.1127 1.1127 1.1056 0.7203 0.7203 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2872.06609279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46725878 PAW double counting = 5771.45342066 -5710.04129294 entropy T*S EENTRO = 0.02462582 eigenvalues EBANDS = -559.75992861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32053975 eV energy without entropy = -90.34516557 energy(sigma->0) = -90.32874836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.6036517E-04 (-0.1179986E-05) number of electron 49.9999951 magnetization augmentation part 2.0544344 magnetization Broyden mixing: rms(total) = 0.22043E-03 rms(broyden)= 0.21996E-03 rms(prec ) = 0.27930E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8447 7.7188 4.5313 2.6087 2.6087 1.9018 1.1081 1.1081 1.0875 1.0875 1.2951 1.1330 1.1330 0.7209 0.7209 0.9000 0.8479 0.8479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2872.05444838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46703978 PAW double counting = 5770.95739983 -5709.54539137 entropy T*S EENTRO = 0.02462342 eigenvalues EBANDS = -559.77129271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32060012 eV energy without entropy = -90.34522353 energy(sigma->0) = -90.32880792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4858296E-05 (-0.1601424E-06) number of electron 49.9999951 magnetization augmentation part 2.0544344 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 898.96631813 -Hartree energ DENC = -2872.05397860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46697795 PAW double counting = 5770.81357419 -5709.40152767 entropy T*S EENTRO = 0.02462325 eigenvalues EBANDS = -559.77174343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32060497 eV energy without entropy = -90.34522823 energy(sigma->0) = -90.32881272 -------------------------------------------------------------------------------------------------------- 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 -79.6442 2 -79.6071 3 -79.6468 4 -79.5336 5 -93.0601 6 -93.0410 7 -92.9520 8 -92.6567 9 -39.5768 10 -39.5832 11 -39.5921 12 -39.6007 13 -39.5420 14 -39.4668 15 -39.5347 16 -39.5638 17 -39.5499 18 -43.9542 E-fermi : -5.6917 XC(G=0): -2.6666 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1908 2.00000 2 -23.9351 2.00000 3 -23.6112 2.00000 4 -23.2998 2.00000 5 -14.1217 2.00000 6 -13.4050 2.00000 7 -12.4917 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-.962E+01 0.303E+02 0.135E+02 -.695E-03 -.921E-03 0.261E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65165 2.59775 4.90193 0.017337 -0.026410 0.032302 5.52364 5.03790 4.23933 0.016988 0.029227 -0.068024 2.88558 3.47631 6.76687 -0.083918 0.070761 0.023033 2.54039 5.82240 5.57160 0.031680 0.012649 -0.021099 3.25050 2.29581 5.69421 0.067872 -0.114446 -0.061496 5.95555 3.48128 4.46688 -0.036655 0.032049 -0.030003 2.46002 5.03827 7.02710 -0.002692 0.072941 -0.040268 5.74767 6.64715 3.99781 -0.016182 0.192898 0.050564 3.42681 1.03670 6.46501 -0.006320 -0.000279 0.025217 2.17241 2.15181 4.67868 -0.033475 0.042520 -0.003036 6.47394 2.90217 3.20353 0.016106 -0.009353 -0.095635 6.98876 3.42771 5.53293 0.034829 -0.036567 0.109360 1.06211 5.13408 7.53257 -0.004809 -0.085967 0.125517 3.44621 5.58800 7.99886 -0.047117 0.018067 0.021150 4.47163 7.36942 4.30767 0.189404 -0.066461 -0.052125 6.14245 6.91089 2.58012 -0.037503 -0.052909 0.003879 6.85047 7.15467 4.87943 -0.091662 -0.046751 -0.012269 2.05106 6.65283 5.46605 -0.013884 -0.031968 -0.007067 ----------------------------------------------------------------------------------- total drift: 0.008350 0.009681 0.003322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3206049734 eV energy without entropy= -90.3452282270 energy(sigma->0) = -90.32881272 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.222 2 1.231 2.985 0.004 4.220 3 1.234 2.980 0.005 4.219 4 1.244 2.950 0.010 4.204 5 0.670 0.958 0.312 1.940 6 0.669 0.963 0.317 1.949 7 0.674 0.961 0.302 1.937 8 0.685 0.974 0.204 1.863 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 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): 157.232 User time (sec): 156.272 System time (sec): 0.960 Elapsed time (sec): 157.348 Maximum memory used (kb): 884968. Average memory used (kb): N/A Minor page faults: 187080 Major page faults: 0 Voluntary context switches: 2217