vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:31:27 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 0.237 0.475- 5 1.64 6 1.64 2 0.544 0.475 0.374- 6 1.64 8 1.65 3 0.334 0.377 0.660- 5 1.64 7 1.64 4 0.281 0.634 0.602- 18 0.99 7 1.63 5 0.329 0.245 0.563- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.268 0.517 0.715- 13 1.49 14 1.49 4 1.63 3 1.64 8 0.530 0.639 0.380- 16 1.49 15 1.50 17 1.50 2 1.65 9 0.323 0.123 0.647- 5 1.48 10 0.214 0.253 0.469- 5 1.48 11 0.667 0.258 0.325- 6 1.48 12 0.684 0.352 0.550- 6 1.49 13 0.123 0.499 0.737- 7 1.49 14 0.341 0.551 0.841- 7 1.49 15 0.387 0.677 0.359- 8 1.50 16 0.613 0.700 0.272- 8 1.49 17 0.572 0.689 0.514- 8 1.50 18 0.338 0.714 0.615- 4 0.99 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) 0.467497880 0.236979830 0.475318920 0.543628380 0.474885600 0.374358390 0.334437090 0.377323830 0.659847490 0.280664140 0.634152740 0.602371890 0.329310140 0.245164630 0.562711620 0.595352900 0.330898460 0.432259470 0.268372360 0.517154220 0.715089230 0.529938820 0.638924390 0.379691680 0.322629860 0.123319520 0.646725890 0.214071660 0.252829330 0.469460380 0.667430810 0.258053080 0.325030110 0.684069600 0.352121400 0.550362780 0.122521840 0.499115650 0.737222720 0.340868100 0.550597210 0.841189020 0.386681800 0.676819770 0.358537420 0.612952750 0.700318940 0.271799970 0.571879100 0.689438930 0.514402490 0.337778900 0.714420420 0.614678510 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) 0.46749788 0.23697983 0.47531892 0.54362838 0.47488560 0.37435839 0.33443709 0.37732383 0.65984749 0.28066414 0.63415274 0.60237189 0.32931014 0.24516463 0.56271162 0.59535290 0.33089846 0.43225947 0.26837236 0.51715422 0.71508923 0.52993882 0.63892439 0.37969168 0.32262986 0.12331952 0.64672589 0.21407166 0.25282933 0.46946038 0.66743081 0.25805308 0.32503011 0.68406960 0.35212140 0.55036278 0.12252184 0.49911565 0.73722272 0.34086810 0.55059721 0.84118902 0.38668180 0.67681977 0.35853742 0.61295275 0.70031894 0.27179997 0.57187910 0.68943893 0.51440249 0.33777890 0.71442042 0.61467851 position of ions in cartesian coordinates (Angst): 4.67497880 2.36979830 4.75318920 5.43628380 4.74885600 3.74358390 3.34437090 3.77323830 6.59847490 2.80664140 6.34152740 6.02371890 3.29310140 2.45164630 5.62711620 5.95352900 3.30898460 4.32259470 2.68372360 5.17154220 7.15089230 5.29938820 6.38924390 3.79691680 3.22629860 1.23319520 6.46725890 2.14071660 2.52829330 4.69460380 6.67430810 2.58053080 3.25030110 6.84069600 3.52121400 5.50362780 1.22521840 4.99115650 7.37222720 3.40868100 5.50597210 8.41189020 3.86681800 6.76819770 3.58537420 6.12952750 7.00318940 2.71799970 5.71879100 6.89438930 5.14402490 3.37778900 7.14420420 6.14678510 -------------------------------------------------------------------------------------------------------- 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 1340 Maximum index for augmentation-charges 4059 (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) : 0.3684086E+03 (-0.1429623E+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 = 918.76066867 -Hartree energ DENC = -2712.64351804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94060121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00545451 eigenvalues EBANDS = -270.36849833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.40861699 eV energy without entropy = 368.41407150 energy(sigma->0) = 368.41043516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3641180E+03 (-0.3492958E+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 = 918.76066867 -Hartree energ DENC = -2712.64351804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94060121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00456894 eigenvalues EBANDS = -634.49652569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.29061308 eV energy without entropy = 4.28604414 energy(sigma->0) = 4.28909010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9984872E+02 (-0.9951215E+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 = 918.76066867 -Hartree energ DENC = -2712.64351804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94060121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02030629 eigenvalues EBANDS = -734.36098205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55810593 eV energy without entropy = -95.57841222 energy(sigma->0) = -95.56487469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4585974E+01 (-0.4575731E+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 = 918.76066867 -Hartree energ DENC = -2712.64351804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94060121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03102940 eigenvalues EBANDS = -738.95767897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14407974 eV energy without entropy = -100.17510914 energy(sigma->0) = -100.15442287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8921263E-01 (-0.8917239E-01) number of electron 49.9999894 magnetization augmentation part 2.6707488 magnetization Broyden mixing: rms(total) = 0.22308E+01 rms(broyden)= 0.22298E+01 rms(prec ) = 0.27397E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2712.64351804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94060121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03047923 eigenvalues EBANDS = -739.04634143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23329236 eV energy without entropy = -100.26377160 energy(sigma->0) = -100.24345211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8606259E+01 (-0.3072427E+01) number of electron 49.9999911 magnetization augmentation part 2.1116710 magnetization Broyden mixing: rms(total) = 0.11748E+01 rms(broyden)= 0.11744E+01 rms(prec ) = 0.13091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1738 1.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2815.66303557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66744804 PAW double counting = 3120.65108034 -3059.07121116 entropy T*S EENTRO = 0.02101484 eigenvalues EBANDS = -632.62814977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62703340 eV energy without entropy = -91.64804824 energy(sigma->0) = -91.63403835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8363293E+00 (-0.1821833E+00) number of electron 49.9999913 magnetization augmentation part 2.0238502 magnetization Broyden mixing: rms(total) = 0.48344E+00 rms(broyden)= 0.48337E+00 rms(prec ) = 0.59103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 1.1348 1.3926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2842.23638570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76780557 PAW double counting = 4775.90775234 -4714.45068134 entropy T*S EENTRO = 0.02088145 eigenvalues EBANDS = -607.19589627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79070410 eV energy without entropy = -90.81158554 energy(sigma->0) = -90.79766458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3882634E+00 (-0.5626707E-01) number of electron 49.9999912 magnetization augmentation part 2.0466282 magnetization Broyden mixing: rms(total) = 0.16881E+00 rms(broyden)= 0.16880E+00 rms(prec ) = 0.23115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.2086 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2857.46410534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00595598 PAW double counting = 5498.74484532 -5437.29206008 entropy T*S EENTRO = 0.02012715 eigenvalues EBANDS = -592.81302356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40244066 eV energy without entropy = -90.42256781 energy(sigma->0) = -90.40914971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8972264E-01 (-0.1422833E-01) number of electron 49.9999912 magnetization augmentation part 2.0502354 magnetization Broyden mixing: rms(total) = 0.43763E-01 rms(broyden)= 0.43739E-01 rms(prec ) = 0.87887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 2.3419 1.1121 1.1121 1.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2873.73572487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04026916 PAW double counting = 5815.88372211 -5754.48658818 entropy T*S EENTRO = 0.02008775 eigenvalues EBANDS = -577.43030386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31271802 eV energy without entropy = -90.33280577 energy(sigma->0) = -90.31941394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.6565790E-02 (-0.4206996E-02) number of electron 49.9999912 magnetization augmentation part 2.0396709 magnetization Broyden mixing: rms(total) = 0.31143E-01 rms(broyden)= 0.31130E-01 rms(prec ) = 0.55376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 2.2607 2.2607 0.8981 1.1098 1.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2882.17258268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38629861 PAW double counting = 5847.94144732 -5786.55681486 entropy T*S EENTRO = 0.01996540 eigenvalues EBANDS = -569.32028589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30615223 eV energy without entropy = -90.32611764 energy(sigma->0) = -90.31280737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3522962E-02 (-0.6726048E-03) number of electron 49.9999912 magnetization augmentation part 2.0410923 magnetization Broyden mixing: rms(total) = 0.15925E-01 rms(broyden)= 0.15923E-01 rms(prec ) = 0.34929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 2.6765 2.0439 1.0624 1.0624 1.1835 1.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2883.94292602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37407634 PAW double counting = 5801.38474824 -5739.96961227 entropy T*S EENTRO = 0.01993375 eigenvalues EBANDS = -567.57171510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30967520 eV energy without entropy = -90.32960895 energy(sigma->0) = -90.31631978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3169060E-02 (-0.6268715E-03) number of electron 49.9999912 magnetization augmentation part 2.0450897 magnetization Broyden mixing: rms(total) = 0.11814E-01 rms(broyden)= 0.11804E-01 rms(prec ) = 0.23003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 2.7134 2.5935 0.9598 1.1444 1.1444 1.0973 1.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2886.33577688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43759910 PAW double counting = 5795.94838851 -5734.51974104 entropy T*S EENTRO = 0.01995445 eigenvalues EBANDS = -565.25908826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31284426 eV energy without entropy = -90.33279870 energy(sigma->0) = -90.31949574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3227646E-02 (-0.9356645E-04) number of electron 49.9999912 magnetization augmentation part 2.0451397 magnetization Broyden mixing: rms(total) = 0.79436E-02 rms(broyden)= 0.79431E-02 rms(prec ) = 0.15053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 3.6348 2.4351 2.1528 0.9351 1.0867 1.0867 1.1094 1.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2887.27525094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41912865 PAW double counting = 5774.24356482 -5712.80899448 entropy T*S EENTRO = 0.01991794 eigenvalues EBANDS = -564.31025776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31607190 eV energy without entropy = -90.33598984 energy(sigma->0) = -90.32271122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3083494E-02 (-0.1666572E-03) number of electron 49.9999912 magnetization augmentation part 2.0432596 magnetization Broyden mixing: rms(total) = 0.56450E-02 rms(broyden)= 0.56410E-02 rms(prec ) = 0.92629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7481 4.4989 2.5982 2.3006 1.1508 1.1508 1.0433 0.9141 1.0382 1.0382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2888.83148066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46024635 PAW double counting = 5789.12037585 -5727.68797513 entropy T*S EENTRO = 0.01987350 eigenvalues EBANDS = -562.79601516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31915540 eV energy without entropy = -90.33902889 energy(sigma->0) = -90.32577989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.2541084E-02 (-0.6029903E-04) number of electron 49.9999912 magnetization augmentation part 2.0428195 magnetization Broyden mixing: rms(total) = 0.33544E-02 rms(broyden)= 0.33523E-02 rms(prec ) = 0.52872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7484 5.1484 2.6814 2.2448 1.0566 1.0566 1.3555 1.0912 1.0912 0.9181 0.8401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.19058135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46288186 PAW double counting = 5789.71500744 -5728.28426318 entropy T*S EENTRO = 0.01985707 eigenvalues EBANDS = -562.44041818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32169648 eV energy without entropy = -90.34155355 energy(sigma->0) = -90.32831550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1046654E-02 (-0.2646963E-04) number of electron 49.9999912 magnetization augmentation part 2.0436784 magnetization Broyden mixing: rms(total) = 0.29571E-02 rms(broyden)= 0.29557E-02 rms(prec ) = 0.43214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8591 6.0009 3.0035 2.5314 1.7992 1.1186 1.1186 1.0358 1.0358 0.9075 0.9494 0.9494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.19011272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45542129 PAW double counting = 5787.05383821 -5725.62061431 entropy T*S EENTRO = 0.01984560 eigenvalues EBANDS = -562.43694107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32274313 eV energy without entropy = -90.34258873 energy(sigma->0) = -90.32935833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.9845908E-03 (-0.1389125E-04) number of electron 49.9999912 magnetization augmentation part 2.0441236 magnetization Broyden mixing: rms(total) = 0.20420E-02 rms(broyden)= 0.20416E-02 rms(prec ) = 0.27585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 6.3778 3.0201 2.4525 2.0496 0.9960 0.9960 1.0965 1.0965 1.0373 1.0373 0.9894 0.8705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.25983446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45386582 PAW double counting = 5788.11541151 -5726.68149314 entropy T*S EENTRO = 0.01984103 eigenvalues EBANDS = -562.36733834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32372772 eV energy without entropy = -90.34356876 energy(sigma->0) = -90.33034140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2530612E-03 (-0.9994953E-05) number of electron 49.9999912 magnetization augmentation part 2.0437202 magnetization Broyden mixing: rms(total) = 0.10333E-02 rms(broyden)= 0.10314E-02 rms(prec ) = 0.14569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9196 6.9499 3.6032 2.5493 2.3310 1.4360 0.9821 0.9821 1.0844 1.0844 1.0700 1.0700 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.25317717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45323466 PAW double counting = 5788.64279710 -5727.20909522 entropy T*S EENTRO = 0.01983600 eigenvalues EBANDS = -562.37339603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32398079 eV energy without entropy = -90.34381679 energy(sigma->0) = -90.33059279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 503 total energy-change (2. order) :-0.2029780E-03 (-0.2198233E-05) number of electron 49.9999912 magnetization augmentation part 2.0437115 magnetization Broyden mixing: rms(total) = 0.76799E-03 rms(broyden)= 0.76789E-03 rms(prec ) = 0.98308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9372 7.2969 3.9810 2.6192 2.3570 1.8516 0.9911 0.9911 1.1051 1.1051 1.0376 1.0376 0.9387 0.9043 0.9043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.22271726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45173997 PAW double counting = 5788.95022410 -5727.51627476 entropy T*S EENTRO = 0.01982423 eigenvalues EBANDS = -562.40279991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32418376 eV energy without entropy = -90.34400800 energy(sigma->0) = -90.33079184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6117622E-04 (-0.1062593E-05) number of electron 49.9999912 magnetization augmentation part 2.0435832 magnetization Broyden mixing: rms(total) = 0.45720E-03 rms(broyden)= 0.45701E-03 rms(prec ) = 0.58170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9420 7.5586 4.1845 2.7219 2.3798 1.6499 1.0163 1.0163 1.1334 1.1334 1.3463 1.1350 1.1350 0.8993 0.9102 0.9102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.23963021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45319118 PAW double counting = 5789.45362544 -5728.02019260 entropy T*S EENTRO = 0.01982458 eigenvalues EBANDS = -562.38688320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32424494 eV energy without entropy = -90.34406952 energy(sigma->0) = -90.33085313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.3356966E-04 (-0.3786706E-06) number of electron 49.9999912 magnetization augmentation part 2.0435606 magnetization Broyden mixing: rms(total) = 0.34012E-03 rms(broyden)= 0.34007E-03 rms(prec ) = 0.43644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9795 7.7888 4.6246 2.6333 2.6333 2.0753 1.9362 1.0020 1.0020 1.1216 1.1216 1.0598 1.0598 0.9286 0.9286 0.8781 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.23646216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45303082 PAW double counting = 5788.98699674 -5727.55379094 entropy T*S EENTRO = 0.01983158 eigenvalues EBANDS = -562.38970442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32427851 eV energy without entropy = -90.34411009 energy(sigma->0) = -90.33088904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1593266E-04 (-0.3325771E-06) number of electron 49.9999912 magnetization augmentation part 2.0436210 magnetization Broyden mixing: rms(total) = 0.17365E-03 rms(broyden)= 0.17354E-03 rms(prec ) = 0.22231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9338 7.8068 4.7229 2.6934 2.6934 2.0597 2.0422 0.9792 0.9792 0.9970 0.9970 1.0763 1.0763 1.0113 1.0113 0.9207 0.9207 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.22551144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45243591 PAW double counting = 5788.48323962 -5727.04997154 entropy T*S EENTRO = 0.01983242 eigenvalues EBANDS = -562.40013927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32429444 eV energy without entropy = -90.34412686 energy(sigma->0) = -90.33090525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2478938E-05 (-0.1471294E-06) number of electron 49.9999912 magnetization augmentation part 2.0436210 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 918.76066867 -Hartree energ DENC = -2889.22253864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45228352 PAW double counting = 5788.35161396 -5726.91824600 entropy T*S EENTRO = 0.01982722 eigenvalues EBANDS = -562.40305685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32429692 eV energy without entropy = -90.34412414 energy(sigma->0) = -90.33090599 -------------------------------------------------------------------------------------------------------- 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 -79.6366 2 -79.6574 3 -79.6645 4 -79.7098 5 -93.0930 6 -93.0481 7 -92.9493 8 -92.7348 9 -39.7145 10 -39.6859 11 -39.5768 12 -39.5660 13 -39.4855 14 -39.6025 15 -39.5087 16 -39.6772 17 -39.7559 18 -43.8254 E-fermi : -5.7439 XC(G=0): -2.6440 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2378 2.00000 2 -24.0056 2.00000 3 -23.6426 2.00000 4 -23.3205 2.00000 5 -14.0533 2.00000 6 -13.4397 2.00000 7 -12.6138 2.00000 8 -11.5513 2.00000 9 -10.4939 2.00000 10 -9.8563 2.00000 11 -9.4459 2.00000 12 -9.3383 2.00000 13 -8.9413 2.00000 14 -8.5650 2.00000 15 -8.5089 2.00000 16 -8.1846 2.00000 17 -7.8454 2.00000 18 -7.5712 2.00000 19 -7.1230 2.00000 20 -6.8867 2.00000 21 -6.8563 2.00000 22 -6.4338 2.00001 23 -6.2719 2.00121 24 -6.1028 2.02928 25 -5.8998 1.96909 26 -0.0578 0.00000 27 0.0784 0.00000 28 0.5807 0.00000 29 0.6611 0.00000 30 0.7174 0.00000 31 1.1755 0.00000 32 1.3650 0.00000 33 1.5347 0.00000 34 1.5992 0.00000 35 1.8017 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2382 2.00000 2 -24.0061 2.00000 3 -23.6431 2.00000 4 -23.3210 2.00000 5 -14.0535 2.00000 6 -13.4400 2.00000 7 -12.6142 2.00000 8 -11.5518 2.00000 9 -10.4933 2.00000 10 -9.8566 2.00000 11 -9.4475 2.00000 12 -9.3393 2.00000 13 -8.9413 2.00000 14 -8.5655 2.00000 15 -8.5084 2.00000 16 -8.1848 2.00000 17 -7.8465 2.00000 18 -7.5716 2.00000 19 -7.1252 2.00000 20 -6.8879 2.00000 21 -6.8578 2.00000 22 -6.4354 2.00001 23 -6.2734 2.00117 24 -6.0975 2.03139 25 -5.9048 1.98230 26 -0.0114 0.00000 27 0.1720 0.00000 28 0.5444 0.00000 29 0.7054 0.00000 30 0.7491 0.00000 31 0.9842 0.00000 32 1.3145 0.00000 33 1.4453 0.00000 34 1.6612 0.00000 35 1.7283 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2383 2.00000 2 -24.0061 2.00000 3 -23.6431 2.00000 4 -23.3210 2.00000 5 -14.0528 2.00000 6 -13.4397 2.00000 7 -12.6165 2.00000 8 -11.5520 2.00000 9 -10.4904 2.00000 10 -9.8559 2.00000 11 -9.4457 2.00000 12 -9.3432 2.00000 13 -8.9407 2.00000 14 -8.5651 2.00000 15 -8.5133 2.00000 16 -8.1859 2.00000 17 -7.8479 2.00000 18 -7.5705 2.00000 19 -7.1240 2.00000 20 -6.8844 2.00000 21 -6.8535 2.00000 22 -6.4394 2.00001 23 -6.2702 2.00126 24 -6.1036 2.02900 25 -5.8945 1.95385 26 -0.0813 0.00000 27 0.1222 0.00000 28 0.5059 0.00000 29 0.6599 0.00000 30 0.9885 0.00000 31 1.0159 0.00000 32 1.1235 0.00000 33 1.5241 0.00000 34 1.6103 0.00000 35 1.6723 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2384 2.00000 2 -24.0060 2.00000 3 -23.6431 2.00000 4 -23.3209 2.00000 5 -14.0536 2.00000 6 -13.4398 2.00000 7 -12.6143 2.00000 8 -11.5520 2.00000 9 -10.4937 2.00000 10 -9.8570 2.00000 11 -9.4473 2.00000 12 -9.3382 2.00000 13 -8.9415 2.00000 14 -8.5648 2.00000 15 -8.5092 2.00000 16 -8.1850 2.00000 17 -7.8465 2.00000 18 -7.5720 2.00000 19 -7.1256 2.00000 20 -6.8845 2.00000 21 -6.8574 2.00000 22 -6.4351 2.00001 23 -6.2731 2.00118 24 -6.1037 2.02895 25 -5.9010 1.97248 26 0.0009 0.00000 27 0.1658 0.00000 28 0.4971 0.00000 29 0.7109 0.00000 30 0.7233 0.00000 31 1.0443 0.00000 32 1.2753 0.00000 33 1.4700 0.00000 34 1.6441 0.00000 35 1.6988 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2382 2.00000 2 -24.0061 2.00000 3 -23.6431 2.00000 4 -23.3210 2.00000 5 -14.0528 2.00000 6 -13.4397 2.00000 7 -12.6165 2.00000 8 -11.5518 2.00000 9 -10.4895 2.00000 10 -9.8557 2.00000 11 -9.4469 2.00000 12 -9.3438 2.00000 13 -8.9402 2.00000 14 -8.5650 2.00000 15 -8.5124 2.00000 16 -8.1855 2.00000 17 -7.8484 2.00000 18 -7.5703 2.00000 19 -7.1250 2.00000 20 -6.8853 2.00000 21 -6.8541 2.00000 22 -6.4401 2.00001 23 -6.2712 2.00123 24 -6.0972 2.03150 25 -5.8989 1.96679 26 -0.0526 0.00000 27 0.1968 0.00000 28 0.5893 0.00000 29 0.6689 0.00000 30 0.8480 0.00000 31 1.0912 0.00000 32 1.1995 0.00000 33 1.3246 0.00000 34 1.5613 0.00000 35 1.6306 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2381 2.00000 2 -24.0060 2.00000 3 -23.6431 2.00000 4 -23.3212 2.00000 5 -14.0528 2.00000 6 -13.4396 2.00000 7 -12.6165 2.00000 8 -11.5521 2.00000 9 -10.4899 2.00000 10 -9.8563 2.00000 11 -9.4467 2.00000 12 -9.3428 2.00000 13 -8.9403 2.00000 14 -8.5643 2.00000 15 -8.5132 2.00000 16 -8.1857 2.00000 17 -7.8484 2.00000 18 -7.5707 2.00000 19 -7.1253 2.00000 20 -6.8819 2.00000 21 -6.8538 2.00000 22 -6.4399 2.00001 23 -6.2709 2.00124 24 -6.1034 2.02905 25 -5.8946 1.95425 26 -0.0207 0.00000 27 0.1748 0.00000 28 0.4776 0.00000 29 0.7127 0.00000 30 0.8453 0.00000 31 1.0480 0.00000 32 1.1736 0.00000 33 1.4531 0.00000 34 1.5167 0.00000 35 1.7039 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2383 2.00000 2 -24.0060 2.00000 3 -23.6430 2.00000 4 -23.3211 2.00000 5 -14.0535 2.00000 6 -13.4399 2.00000 7 -12.6144 2.00000 8 -11.5519 2.00000 9 -10.4928 2.00000 10 -9.8568 2.00000 11 -9.4484 2.00000 12 -9.3387 2.00000 13 -8.9410 2.00000 14 -8.5648 2.00000 15 -8.5082 2.00000 16 -8.1847 2.00000 17 -7.8471 2.00000 18 -7.5718 2.00000 19 -7.1271 2.00000 20 -6.8852 2.00000 21 -6.8578 2.00000 22 -6.4359 2.00001 23 -6.2739 2.00115 24 -6.0975 2.03141 25 -5.9052 1.98333 26 0.0170 0.00000 27 0.2488 0.00000 28 0.6085 0.00000 29 0.6505 0.00000 30 0.8438 0.00000 31 0.9742 0.00000 32 1.2311 0.00000 33 1.3403 0.00000 34 1.4977 0.00000 35 1.6466 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2379 2.00000 2 -24.0056 2.00000 3 -23.6426 2.00000 4 -23.3207 2.00000 5 -14.0526 2.00000 6 -13.4394 2.00000 7 -12.6163 2.00000 8 -11.5516 2.00000 9 -10.4888 2.00000 10 -9.8558 2.00000 11 -9.4475 2.00000 12 -9.3430 2.00000 13 -8.9395 2.00000 14 -8.5638 2.00000 15 -8.5117 2.00000 16 -8.1851 2.00000 17 -7.8486 2.00000 18 -7.5698 2.00000 19 -7.1264 2.00000 20 -6.8823 2.00000 21 -6.8533 2.00000 22 -6.4403 2.00001 23 -6.2711 2.00123 24 -6.0968 2.03166 25 -5.8986 1.96590 26 -0.0043 0.00000 27 0.2401 0.00000 28 0.5794 0.00000 29 0.6233 0.00000 30 0.9498 0.00000 31 1.1316 0.00000 32 1.1933 0.00000 33 1.3396 0.00000 34 1.5275 0.00000 35 1.6019 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.670 -16.748 -0.048 -0.022 0.006 0.060 0.027 -0.008 -16.748 20.550 0.061 0.028 -0.008 -0.077 -0.035 0.010 -0.048 0.061 -10.242 0.012 -0.037 12.650 -0.015 0.050 -0.022 0.028 0.012 -10.241 0.060 -0.015 12.649 -0.080 0.006 -0.008 -0.037 0.060 -10.333 0.050 -0.080 12.771 0.060 -0.077 12.650 -0.015 0.050 -15.543 0.021 -0.067 0.027 -0.035 -0.015 12.649 -0.080 0.021 -15.541 0.108 -0.008 0.010 0.050 -0.080 12.771 -0.067 0.108 -15.706 total augmentation occupancy for first ion, spin component: 1 3.013 0.574 0.167 0.076 -0.022 0.068 0.031 -0.009 0.574 0.141 0.155 0.070 -0.019 0.031 0.014 -0.004 0.167 0.155 2.277 -0.021 0.072 0.286 -0.015 0.051 0.076 0.070 -0.021 2.290 -0.123 -0.015 0.287 -0.083 -0.022 -0.019 0.072 -0.123 2.458 0.051 -0.083 0.410 0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014 0.031 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023 -0.009 -0.004 0.051 -0.083 0.410 0.014 -0.023 0.076 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -31.96098 1076.16511 -125.44555 -57.12205 -41.07408 -591.50589 Hartree 733.16851 1464.70694 691.35508 -61.15370 -25.71736 -435.64462 E(xc) -204.37277 -203.41764 -204.50542 0.10462 0.03005 -0.26368 Local -1288.07111 -3084.59409 -1161.67904 126.76734 67.22968 1018.46234 n-local 17.17460 16.91882 16.22679 0.27937 -0.86012 -0.24798 augment 7.61613 5.95040 8.23118 -0.64356 0.02388 0.24558 Kinetic 755.94619 713.72741 766.20887 -8.38591 -0.30905 8.18802 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9663715 -3.0099959 -2.0750341 -0.1538907 -0.6769981 -0.7662288 in kB -4.7526532 -4.8225471 -3.3245726 -0.2465602 -1.0846710 -1.2276345 external PRESSURE = -4.2999243 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.362E+02 0.191E+03 0.640E+02 0.388E+02 -.211E+03 -.729E+02 -.240E+01 0.196E+02 0.886E+01 0.331E-04 -.385E-03 0.199E-03 -.547E+02 -.436E+02 0.136E+03 0.469E+02 0.396E+02 -.149E+03 0.781E+01 0.401E+01 0.129E+02 0.250E-03 0.127E-03 0.159E-04 0.163E+02 0.524E+02 -.138E+03 -.227E+01 -.537E+02 0.147E+03 -.141E+02 0.115E+01 -.855E+01 -.164E-03 -.291E-03 0.894E-04 0.100E+03 -.147E+03 0.392E+02 -.121E+03 0.140E+03 -.673E+02 0.212E+02 0.826E+01 0.279E+02 -.176E-03 0.359E-03 -.432E-04 0.120E+03 0.135E+03 -.663E+01 -.122E+03 -.137E+03 0.618E+01 0.238E+01 0.221E+01 0.526E+00 -.304E-03 -.317E-03 0.130E-03 -.166E+03 0.621E+02 0.236E+02 0.169E+03 -.632E+02 -.233E+02 -.365E+01 0.989E+00 -.359E+00 0.523E-03 -.482E-03 0.189E-03 0.835E+02 -.338E+02 -.153E+03 -.854E+02 0.356E+02 0.156E+03 0.172E+01 -.219E+01 -.222E+01 -.996E-04 0.538E-03 -.235E-03 -.310E+02 -.145E+03 0.477E+02 0.301E+02 0.149E+03 -.477E+02 0.690E+00 -.355E+01 -.311E-01 -.419E-04 0.749E-03 0.695E-04 0.116E+02 0.426E+02 -.264E+02 -.117E+02 -.454E+02 0.283E+02 0.135E+00 0.263E+01 -.182E+01 -.312E-04 -.418E-04 -.685E-05 0.449E+02 0.137E+02 0.279E+02 -.475E+02 -.135E+02 -.300E+02 0.246E+01 -.159E+00 0.202E+01 -.126E-04 -.474E-04 0.484E-04 -.338E+02 0.261E+02 0.341E+02 0.354E+02 -.277E+02 -.365E+02 -.156E+01 0.158E+01 0.232E+01 0.442E-04 -.728E-04 -.443E-05 -.432E+02 0.212E+01 -.306E+02 0.450E+02 -.165E+01 0.331E+02 -.187E+01 -.428E+00 -.248E+01 0.541E-04 -.364E-04 0.295E-04 0.488E+02 0.691E+00 -.206E+02 -.519E+02 -.116E+01 0.211E+02 0.313E+01 0.338E+00 -.465E+00 -.173E-04 0.494E-05 0.478E-05 -.116E+02 -.138E+02 -.472E+02 0.131E+02 0.146E+02 0.498E+02 -.151E+01 -.662E+00 -.266E+01 -.777E-06 0.304E-04 0.183E-04 0.285E+02 -.253E+02 0.240E+02 -.313E+02 0.260E+02 -.244E+02 0.300E+01 -.751E+00 0.402E+00 0.129E-04 0.771E-04 0.323E-04 -.236E+02 -.257E+02 0.308E+02 0.254E+02 0.270E+02 -.330E+02 -.170E+01 -.128E+01 0.226E+01 -.261E-05 0.740E-04 -.451E-05 -.242E+02 -.289E+02 -.247E+02 0.252E+02 0.299E+02 0.273E+02 -.864E+00 -.101E+01 -.271E+01 -.231E-04 0.701E-04 0.824E-05 -.403E+02 -.878E+02 -.149E+02 0.440E+02 0.931E+02 0.156E+02 -.431E+01 -.629E+01 -.741E+00 -.239E-03 -.278E-03 -.466E-04 ----------------------------------------------------------------------------------------------- -.105E+02 -.244E+02 -.351E+02 -.568E-13 0.142E-13 0.604E-13 0.105E+02 0.244E+02 0.351E+02 -.195E-03 0.788E-04 0.494E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67498 2.36980 4.75319 0.125945 -0.014160 -0.083018 5.43628 4.74886 3.74358 0.062402 0.050891 -0.057780 3.34437 3.77324 6.59847 -0.073486 -0.097159 0.016284 2.80664 6.34153 6.02372 0.654225 1.474542 -0.260216 3.29310 2.45165 5.62712 0.009978 0.101258 0.072689 5.95353 3.30898 4.32259 0.098395 -0.056993 0.002958 2.68372 5.17154 7.15089 -0.133652 -0.375408 0.526049 5.29939 6.38924 3.79692 -0.298482 0.016062 -0.045614 3.22630 1.23320 6.46726 -0.024540 -0.087508 0.083851 2.14072 2.52829 4.69460 -0.097200 0.025485 -0.036166 6.67431 2.58053 3.25030 -0.007010 0.008182 -0.062674 6.84070 3.52121 5.50363 -0.050350 0.049707 0.010285 1.22522 4.99116 7.37223 -0.009262 -0.131333 0.039000 3.40868 5.50597 8.41189 -0.014706 0.070483 -0.060513 3.86682 6.76820 3.58537 0.178228 -0.021958 -0.075083 6.12953 7.00319 2.71800 0.070922 -0.039830 0.078881 5.71879 6.89439 5.14402 0.087131 0.030169 -0.061033 3.37779 7.14420 6.14679 -0.578536 -1.002431 -0.087897 ----------------------------------------------------------------------------------- total drift: -0.000375 -0.026644 0.010195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3242969214 eV energy without entropy= -90.3441241377 energy(sigma->0) = -90.33090599 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.217 2 1.232 2.980 0.005 4.216 3 1.235 2.979 0.005 4.218 4 1.243 2.949 0.010 4.202 5 0.673 0.964 0.311 1.947 6 0.671 0.959 0.310 1.940 7 0.674 0.972 0.312 1.958 8 0.686 0.974 0.204 1.863 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.146 0.005 0.000 0.152 -------------------------------------------------- tot 9.16 15.76 1.16 26.08 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): 161.892 User time (sec): 161.056 System time (sec): 0.836 Elapsed time (sec): 162.051 Maximum memory used (kb): 884712. Average memory used (kb): N/A Minor page faults: 149489 Major page faults: 0 Voluntary context switches: 4120