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 02:15:49 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 0.470 0.225 0.491- 6 1.64 5 1.65 2 0.569 0.465 0.407- 6 1.64 8 1.64 3 0.323 0.352 0.679- 5 1.65 7 1.65 4 0.366 0.579 0.537- 7 1.65 8 1.66 5 0.330 0.223 0.578- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.604 0.310 0.447- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.515 0.672- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.504 0.609 0.450- 16 1.48 17 1.50 2 1.64 4 1.66 9 0.329 0.100 0.662- 5 1.49 10 0.215 0.226 0.484- 5 1.49 11 0.658 0.246 0.325- 6 1.48 12 0.701 0.315 0.561- 6 1.49 13 0.152 0.542 0.664- 7 1.49 14 0.359 0.575 0.794- 7 1.49 15 0.349 0.834 0.438- 18 0.75 16 0.475 0.679 0.322- 8 1.48 17 0.597 0.690 0.534- 8 1.50 18 0.313 0.789 0.486- 15 0.75 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) 0.469947010 0.225350860 0.490880790 0.569047010 0.464891380 0.406929370 0.322805030 0.352388830 0.679164220 0.365990690 0.578975920 0.536717470 0.330464380 0.222508000 0.578077270 0.603927610 0.310039080 0.447169210 0.297474760 0.515200550 0.672117130 0.503750650 0.609109120 0.449830900 0.329086020 0.099500910 0.661521390 0.214720190 0.225532360 0.483825350 0.658136640 0.245756460 0.325124330 0.700767770 0.314600020 0.560722830 0.151549940 0.541935450 0.664096110 0.358555890 0.574509780 0.794133450 0.348699330 0.834349190 0.438269650 0.474685640 0.678934920 0.322302790 0.597245140 0.690061950 0.534238900 0.313232390 0.788873130 0.485936780 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) 0.46994701 0.22535086 0.49088079 0.56904701 0.46489138 0.40692937 0.32280503 0.35238883 0.67916422 0.36599069 0.57897592 0.53671747 0.33046438 0.22250800 0.57807727 0.60392761 0.31003908 0.44716921 0.29747476 0.51520055 0.67211713 0.50375065 0.60910912 0.44983090 0.32908602 0.09950091 0.66152139 0.21472019 0.22553236 0.48382535 0.65813664 0.24575646 0.32512433 0.70076777 0.31460002 0.56072283 0.15154994 0.54193545 0.66409611 0.35855589 0.57450978 0.79413345 0.34869933 0.83434919 0.43826965 0.47468564 0.67893492 0.32230279 0.59724514 0.69006195 0.53423890 0.31323239 0.78887313 0.48593678 position of ions in cartesian coordinates (Angst): 4.69947010 2.25350860 4.90880790 5.69047010 4.64891380 4.06929370 3.22805030 3.52388830 6.79164220 3.65990690 5.78975920 5.36717470 3.30464380 2.22508000 5.78077270 6.03927610 3.10039080 4.47169210 2.97474760 5.15200550 6.72117130 5.03750650 6.09109120 4.49830900 3.29086020 0.99500910 6.61521390 2.14720190 2.25532360 4.83825350 6.58136640 2.45756460 3.25124330 7.00767770 3.14600020 5.60722830 1.51549940 5.41935450 6.64096110 3.58555890 5.74509780 7.94133450 3.48699330 8.34349190 4.38269650 4.74685640 6.78934920 3.22302790 5.97245140 6.90061950 5.34238900 3.13232390 7.88873130 4.85936780 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4070 (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) : 0.3761731E+03 (-0.1427695E+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 = 1103.15957953 -Hartree energ DENC = -2894.39016730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25801217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00725753 eigenvalues EBANDS = -265.57189083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.17309404 eV energy without entropy = 376.18035157 energy(sigma->0) = 376.17551321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3728496E+03 (-0.3603637E+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 = 1103.15957953 -Hartree energ DENC = -2894.39016730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25801217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00597969 eigenvalues EBANDS = -638.43477425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.32344784 eV energy without entropy = 3.31746815 energy(sigma->0) = 3.32145461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9972830E+02 (-0.9939678E+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 = 1103.15957953 -Hartree energ DENC = -2894.39016730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25801217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01521438 eigenvalues EBANDS = -738.17231193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.40485515 eV energy without entropy = -96.42006953 energy(sigma->0) = -96.40992661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4592629E+01 (-0.4580955E+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 = 1103.15957953 -Hartree energ DENC = -2894.39016730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25801217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01994687 eigenvalues EBANDS = -742.76967355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.99748428 eV energy without entropy = -101.01743115 energy(sigma->0) = -101.00413324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9331725E-01 (-0.9327629E-01) number of electron 49.9999984 magnetization augmentation part 2.6975431 magnetization Broyden mixing: rms(total) = 0.22637E+01 rms(broyden)= 0.22628E+01 rms(prec ) = 0.27657E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -2894.39016730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25801217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01958281 eigenvalues EBANDS = -742.86262675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09080154 eV energy without entropy = -101.11038435 energy(sigma->0) = -101.09732914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8600079E+01 (-0.3071153E+01) number of electron 49.9999985 magnetization augmentation part 2.1310107 magnetization Broyden mixing: rms(total) = 0.11851E+01 rms(broyden)= 0.11848E+01 rms(prec ) = 0.13173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 1.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -2996.09880948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.03574384 PAW double counting = 3149.05554240 -3087.43896729 entropy T*S EENTRO = 0.02098625 eigenvalues EBANDS = -637.85994931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.49072285 eV energy without entropy = -92.51170911 energy(sigma->0) = -92.49771827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8589384E+00 (-0.1665610E+00) number of electron 49.9999986 magnetization augmentation part 2.0439467 magnetization Broyden mixing: rms(total) = 0.48065E+00 rms(broyden)= 0.48058E+00 rms(prec ) = 0.58527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1141 1.4387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3022.65251309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19288237 PAW double counting = 4855.11108550 -4793.62058448 entropy T*S EENTRO = 0.01814426 eigenvalues EBANDS = -612.47552974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63178445 eV energy without entropy = -91.64992870 energy(sigma->0) = -91.63783253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3792113E+00 (-0.5572984E-01) number of electron 49.9999986 magnetization augmentation part 2.0631042 magnetization Broyden mixing: rms(total) = 0.16290E+00 rms(broyden)= 0.16289E+00 rms(prec ) = 0.22272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.1850 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3038.38014397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48430941 PAW double counting = 5615.32918186 -5553.84777138 entropy T*S EENTRO = 0.01589926 eigenvalues EBANDS = -597.64877910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25257318 eV energy without entropy = -91.26847244 energy(sigma->0) = -91.25787293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8324779E-01 (-0.1306797E-01) number of electron 49.9999986 magnetization augmentation part 2.0651390 magnetization Broyden mixing: rms(total) = 0.42538E-01 rms(broyden)= 0.42518E-01 rms(prec ) = 0.86247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5939 2.4728 1.0957 1.0957 1.7115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3054.23818012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47887926 PAW double counting = 5911.26396182 -5849.83577642 entropy T*S EENTRO = 0.01562352 eigenvalues EBANDS = -582.64856418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16932539 eV energy without entropy = -91.18494891 energy(sigma->0) = -91.17453323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9515373E-02 (-0.4768164E-02) number of electron 49.9999986 magnetization augmentation part 2.0544962 magnetization Broyden mixing: rms(total) = 0.30910E-01 rms(broyden)= 0.30898E-01 rms(prec ) = 0.53492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6456 2.4844 2.4844 0.9478 1.1557 1.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3064.60472460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88869942 PAW double counting = 5926.82618799 -5865.41290422 entropy T*S EENTRO = 0.01582619 eigenvalues EBANDS = -572.66762553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15981002 eV energy without entropy = -91.17563621 energy(sigma->0) = -91.16508541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5019130E-02 (-0.1416607E-02) number of electron 49.9999986 magnetization augmentation part 2.0623910 magnetization Broyden mixing: rms(total) = 0.15704E-01 rms(broyden)= 0.15695E-01 rms(prec ) = 0.30522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6597 2.8055 2.1876 1.7511 0.9319 1.1410 1.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3065.59780815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77554949 PAW double counting = 5835.78427756 -5774.32104824 entropy T*S EENTRO = 0.01573496 eigenvalues EBANDS = -571.61626550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16482915 eV energy without entropy = -91.18056411 energy(sigma->0) = -91.17007414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2699603E-02 (-0.3109640E-03) number of electron 49.9999986 magnetization augmentation part 2.0635063 magnetization Broyden mixing: rms(total) = 0.14339E-01 rms(broyden)= 0.14338E-01 rms(prec ) = 0.22244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7887 3.6265 2.6555 1.8814 0.9795 1.0795 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3068.43597870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86649809 PAW double counting = 5853.55377550 -5792.08674598 entropy T*S EENTRO = 0.01570229 eigenvalues EBANDS = -568.87551067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16752875 eV energy without entropy = -91.18323104 energy(sigma->0) = -91.17276285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.3996606E-02 (-0.3236000E-03) number of electron 49.9999986 magnetization augmentation part 2.0585911 magnetization Broyden mixing: rms(total) = 0.60668E-02 rms(broyden)= 0.60586E-02 rms(prec ) = 0.10044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 4.2912 2.5016 2.2946 1.1898 1.0126 1.0126 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.36529660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90300186 PAW double counting = 5864.58004301 -5803.11938441 entropy T*S EENTRO = 0.01573504 eigenvalues EBANDS = -566.98035499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17152536 eV energy without entropy = -91.18726040 energy(sigma->0) = -91.17677037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2441075E-02 (-0.4767021E-04) number of electron 49.9999986 magnetization augmentation part 2.0584775 magnetization Broyden mixing: rms(total) = 0.54546E-02 rms(broyden)= 0.54540E-02 rms(prec ) = 0.76936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9589 5.6070 2.6563 2.5277 1.5632 0.9204 1.0979 1.0979 1.0800 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.99606608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91791203 PAW double counting = 5871.74245013 -5810.28194757 entropy T*S EENTRO = 0.01573833 eigenvalues EBANDS = -566.36678400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17396643 eV energy without entropy = -91.18970476 energy(sigma->0) = -91.17921254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2517554E-02 (-0.3319341E-04) number of electron 49.9999986 magnetization augmentation part 2.0591539 magnetization Broyden mixing: rms(total) = 0.29042E-02 rms(broyden)= 0.29037E-02 rms(prec ) = 0.41090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9872 6.3306 2.7706 2.4339 2.0291 1.1077 1.1077 0.9586 0.9586 1.0875 1.0875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3071.15548442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91286684 PAW double counting = 5867.05927604 -5805.59934636 entropy T*S EENTRO = 0.01574548 eigenvalues EBANDS = -566.20427229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17648398 eV energy without entropy = -91.19222947 energy(sigma->0) = -91.18173248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9425861E-03 (-0.2979944E-04) number of electron 49.9999986 magnetization augmentation part 2.0606614 magnetization Broyden mixing: rms(total) = 0.27360E-02 rms(broyden)= 0.27342E-02 rms(prec ) = 0.35352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0587 6.7509 3.3134 2.5958 1.9674 1.4721 1.1759 1.1759 1.1613 1.1613 0.9360 0.9360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.91341860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89482846 PAW double counting = 5859.06370018 -5797.60055769 entropy T*S EENTRO = 0.01572232 eigenvalues EBANDS = -566.43243198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17742657 eV energy without entropy = -91.19314889 energy(sigma->0) = -91.18266734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.5100269E-03 (-0.1030498E-04) number of electron 49.9999986 magnetization augmentation part 2.0600268 magnetization Broyden mixing: rms(total) = 0.95419E-03 rms(broyden)= 0.95315E-03 rms(prec ) = 0.12550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0372 7.0962 3.6079 2.6182 2.2954 1.7555 1.1189 1.1189 1.0973 1.0973 0.8933 0.8933 0.8545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.97818804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89867822 PAW double counting = 5863.16043339 -5801.69869230 entropy T*S EENTRO = 0.01571064 eigenvalues EBANDS = -566.37060923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17793660 eV energy without entropy = -91.19364723 energy(sigma->0) = -91.18317348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1420712E-03 (-0.1703465E-05) number of electron 49.9999986 magnetization augmentation part 2.0599584 magnetization Broyden mixing: rms(total) = 0.65634E-03 rms(broyden)= 0.65626E-03 rms(prec ) = 0.85136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0567 7.4727 4.0356 2.6053 2.4099 1.7925 1.1397 1.1397 1.1219 1.1219 1.0392 1.0392 0.9098 0.9098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.94497746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89715431 PAW double counting = 5863.03968967 -5801.57777138 entropy T*S EENTRO = 0.01571286 eigenvalues EBANDS = -566.40261739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17807867 eV energy without entropy = -91.19379153 energy(sigma->0) = -91.18331629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5758173E-04 (-0.1079247E-05) number of electron 49.9999986 magnetization augmentation part 2.0598888 magnetization Broyden mixing: rms(total) = 0.29239E-03 rms(broyden)= 0.29196E-03 rms(prec ) = 0.40066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0324 7.6150 4.1866 2.5364 2.5364 1.6263 1.6263 1.1396 1.1396 1.1490 1.1490 0.9678 0.9678 0.8955 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.94160024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89726998 PAW double counting = 5863.10710360 -5801.64530481 entropy T*S EENTRO = 0.01572099 eigenvalues EBANDS = -566.40605649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17813625 eV energy without entropy = -91.19385724 energy(sigma->0) = -91.18337658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4001221E-04 (-0.4042425E-06) number of electron 49.9999986 magnetization augmentation part 2.0598827 magnetization Broyden mixing: rms(total) = 0.20626E-03 rms(broyden)= 0.20622E-03 rms(prec ) = 0.27663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0750 7.8943 4.7295 2.8157 2.5227 1.9522 1.9522 1.1118 1.1118 1.1195 1.1195 1.0617 1.0617 0.9468 0.9468 0.7785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.94160198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89731980 PAW double counting = 5863.47885953 -5802.01718196 entropy T*S EENTRO = 0.01572239 eigenvalues EBANDS = -566.40602476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17817626 eV energy without entropy = -91.19389865 energy(sigma->0) = -91.18341706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1647789E-04 (-0.2327254E-06) number of electron 49.9999986 magnetization augmentation part 2.0598516 magnetization Broyden mixing: rms(total) = 0.15200E-03 rms(broyden)= 0.15197E-03 rms(prec ) = 0.18245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0337 7.8964 4.8426 2.7395 2.7395 1.9198 1.9198 1.1522 1.1522 1.1537 1.1537 1.1177 1.1177 0.9251 0.9251 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.94813448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89782323 PAW double counting = 5863.79394450 -5802.33236459 entropy T*S EENTRO = 0.01572049 eigenvalues EBANDS = -566.39991261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17819274 eV energy without entropy = -91.19391323 energy(sigma->0) = -91.18343290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3745629E-05 (-0.7255937E-07) number of electron 49.9999986 magnetization augmentation part 2.0598516 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1103.15957953 -Hartree energ DENC = -3070.94788669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89781598 PAW double counting = 5863.67549650 -5802.21390451 entropy T*S EENTRO = 0.01571756 eigenvalues EBANDS = -566.40016606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17819649 eV energy without entropy = -91.19391405 energy(sigma->0) = -91.18343567 -------------------------------------------------------------------------------------------------------- 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 -79.6918 2 -79.6734 3 -79.7058 4 -79.7292 5 -93.1444 6 -93.1072 7 -93.1772 8 -93.1935 9 -39.6824 10 -39.6476 11 -39.6561 12 -39.6326 13 -39.7095 14 -39.7262 15 -40.4155 16 -39.7071 17 -39.7027 18 -40.5097 E-fermi : -5.7363 XC(G=0): -2.5801 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3132 2.00000 2 -23.7944 2.00000 3 -23.7627 2.00000 4 -23.2241 2.00000 5 -14.2764 2.00000 6 -13.0817 2.00000 7 -12.9992 2.00000 8 -11.0480 2.00000 9 -10.4222 2.00000 10 -9.7841 2.00000 11 -9.5815 2.00000 12 -9.2465 2.00000 13 -9.1507 2.00000 14 -8.8690 2.00000 15 -8.6420 2.00000 16 -8.5153 2.00000 17 -8.0878 2.00000 18 -7.6168 2.00000 19 -7.6048 2.00000 20 -7.1537 2.00000 21 -6.9825 2.00000 22 -6.7456 2.00000 23 -6.2123 2.00390 24 -6.1708 2.00881 25 -5.8989 1.98664 26 0.1751 0.00000 27 0.3475 0.00000 28 0.4407 0.00000 29 0.5954 0.00000 30 0.8141 0.00000 31 1.3244 0.00000 32 1.4254 0.00000 33 1.5059 0.00000 34 1.5403 0.00000 35 1.7547 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.7948 2.00000 3 -23.7632 2.00000 4 -23.2247 2.00000 5 -14.2766 2.00000 6 -13.0822 2.00000 7 -12.9994 2.00000 8 -11.0486 2.00000 9 -10.4212 2.00000 10 -9.7845 2.00000 11 -9.5826 2.00000 12 -9.2471 2.00000 13 -9.1520 2.00000 14 -8.8690 2.00000 15 -8.6423 2.00000 16 -8.5158 2.00000 17 -8.0883 2.00000 18 -7.6180 2.00000 19 -7.6055 2.00000 20 -7.1547 2.00000 21 -6.9834 2.00000 22 -6.7468 2.00000 23 -6.2135 2.00380 24 -6.1672 2.00941 25 -5.9053 2.00125 26 0.2807 0.00000 27 0.3743 0.00000 28 0.4877 0.00000 29 0.6609 0.00000 30 0.7942 0.00000 31 0.9639 0.00000 32 1.3793 0.00000 33 1.5234 0.00000 34 1.6223 0.00000 35 1.7312 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.7948 2.00000 3 -23.7632 2.00000 4 -23.2247 2.00000 5 -14.2757 2.00000 6 -13.0847 2.00000 7 -12.9996 2.00000 8 -11.0461 2.00000 9 -10.3936 2.00000 10 -9.8147 2.00000 11 -9.6024 2.00000 12 -9.2755 2.00000 13 -9.1496 2.00000 14 -8.8603 2.00000 15 -8.5735 2.00000 16 -8.5139 2.00000 17 -8.1182 2.00000 18 -7.6174 2.00000 19 -7.5938 2.00000 20 -7.1551 2.00000 21 -6.9795 2.00000 22 -6.7641 2.00000 23 -6.2241 2.00303 24 -6.1705 2.00885 25 -5.8929 1.97098 26 0.2458 0.00000 27 0.4213 0.00000 28 0.4933 0.00000 29 0.6261 0.00000 30 0.9112 0.00000 31 1.1548 0.00000 32 1.2759 0.00000 33 1.5464 0.00000 34 1.6195 0.00000 35 1.6935 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.7949 2.00000 3 -23.7631 2.00000 4 -23.2247 2.00000 5 -14.2766 2.00000 6 -13.0821 2.00000 7 -12.9995 2.00000 8 -11.0485 2.00000 9 -10.4222 2.00000 10 -9.7847 2.00000 11 -9.5820 2.00000 12 -9.2470 2.00000 13 -9.1517 2.00000 14 -8.8694 2.00000 15 -8.6424 2.00000 16 -8.5149 2.00000 17 -8.0889 2.00000 18 -7.6179 2.00000 19 -7.6055 2.00000 20 -7.1551 2.00000 21 -6.9815 2.00000 22 -6.7466 2.00000 23 -6.2139 2.00377 24 -6.1718 2.00865 25 -5.9008 1.99114 26 0.2508 0.00000 27 0.4002 0.00000 28 0.5471 0.00000 29 0.5955 0.00000 30 0.7715 0.00000 31 0.8668 0.00000 32 1.3368 0.00000 33 1.5647 0.00000 34 1.6698 0.00000 35 1.7717 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.7948 2.00000 3 -23.7631 2.00000 4 -23.2247 2.00000 5 -14.2757 2.00000 6 -13.0849 2.00000 7 -12.9996 2.00000 8 -11.0460 2.00000 9 -10.3922 2.00000 10 -9.8143 2.00000 11 -9.6034 2.00000 12 -9.2756 2.00000 13 -9.1505 2.00000 14 -8.8598 2.00000 15 -8.5737 2.00000 16 -8.5134 2.00000 17 -8.1183 2.00000 18 -7.6175 2.00000 19 -7.5940 2.00000 20 -7.1553 2.00000 21 -6.9799 2.00000 22 -6.7640 2.00000 23 -6.2246 2.00300 24 -6.1662 2.00957 25 -5.8985 1.98556 26 0.3108 0.00000 27 0.5168 0.00000 28 0.5637 0.00000 29 0.6823 0.00000 30 0.9191 0.00000 31 0.9666 0.00000 32 1.3036 0.00000 33 1.4146 0.00000 34 1.4823 0.00000 35 1.6553 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.7949 2.00000 3 -23.7632 2.00000 4 -23.2246 2.00000 5 -14.2757 2.00000 6 -13.0848 2.00000 7 -12.9995 2.00000 8 -11.0462 2.00000 9 -10.3932 2.00000 10 -9.8147 2.00000 11 -9.6025 2.00000 12 -9.2755 2.00000 13 -9.1503 2.00000 14 -8.8603 2.00000 15 -8.5733 2.00000 16 -8.5131 2.00000 17 -8.1188 2.00000 18 -7.6174 2.00000 19 -7.5938 2.00000 20 -7.1553 2.00000 21 -6.9780 2.00000 22 -6.7641 2.00000 23 -6.2246 2.00300 24 -6.1707 2.00883 25 -5.8940 1.97399 26 0.3180 0.00000 27 0.3904 0.00000 28 0.5729 0.00000 29 0.6928 0.00000 30 0.9370 0.00000 31 1.0099 0.00000 32 1.2615 0.00000 33 1.4088 0.00000 34 1.5276 0.00000 35 1.6752 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3135 2.00000 2 -23.7947 2.00000 3 -23.7632 2.00000 4 -23.2248 2.00000 5 -14.2767 2.00000 6 -13.0822 2.00000 7 -12.9994 2.00000 8 -11.0487 2.00000 9 -10.4209 2.00000 10 -9.7846 2.00000 11 -9.5826 2.00000 12 -9.2471 2.00000 13 -9.1527 2.00000 14 -8.8689 2.00000 15 -8.6421 2.00000 16 -8.5147 2.00000 17 -8.0889 2.00000 18 -7.6181 2.00000 19 -7.6056 2.00000 20 -7.1551 2.00000 21 -6.9820 2.00000 22 -6.7466 2.00000 23 -6.2141 2.00375 24 -6.1674 2.00938 25 -5.9063 2.00344 26 0.2611 0.00000 27 0.4149 0.00000 28 0.5494 0.00000 29 0.7247 0.00000 30 0.8640 0.00000 31 1.0304 0.00000 32 1.1875 0.00000 33 1.3663 0.00000 34 1.5969 0.00000 35 1.7094 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3132 2.00000 2 -23.7944 2.00000 3 -23.7628 2.00000 4 -23.2243 2.00000 5 -14.2756 2.00000 6 -13.0847 2.00000 7 -12.9993 2.00000 8 -11.0456 2.00000 9 -10.3917 2.00000 10 -9.8140 2.00000 11 -9.6031 2.00000 12 -9.2753 2.00000 13 -9.1508 2.00000 14 -8.8595 2.00000 15 -8.5731 2.00000 16 -8.5123 2.00000 17 -8.1184 2.00000 18 -7.6169 2.00000 19 -7.5933 2.00000 20 -7.1548 2.00000 21 -6.9781 2.00000 22 -6.7633 2.00000 23 -6.2248 2.00298 24 -6.1660 2.00962 25 -5.8989 1.98664 26 0.3256 0.00000 27 0.4720 0.00000 28 0.5892 0.00000 29 0.7341 0.00000 30 1.0100 0.00000 31 1.2003 0.00000 32 1.2184 0.00000 33 1.3286 0.00000 34 1.5237 0.00000 35 1.5829 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 13.681 -16.763 -0.039 -0.021 0.003 0.049 0.027 -0.003 -16.763 20.569 0.050 0.027 -0.003 -0.063 -0.034 0.004 -0.039 0.050 -10.248 0.013 -0.040 12.660 -0.017 0.053 -0.021 0.027 0.013 -10.251 0.061 -0.017 12.663 -0.081 0.003 -0.003 -0.040 0.061 -10.348 0.053 -0.081 12.793 0.049 -0.063 12.660 -0.017 0.053 -15.557 0.023 -0.071 0.027 -0.034 -0.017 12.663 -0.081 0.023 -15.562 0.110 -0.003 0.004 0.053 -0.081 12.793 -0.071 0.110 -15.737 total augmentation occupancy for first ion, spin component: 1 3.010 0.573 0.136 0.071 -0.009 0.055 0.029 -0.004 0.573 0.139 0.127 0.068 -0.009 0.025 0.013 -0.002 0.136 0.127 2.262 -0.028 0.077 0.278 -0.018 0.054 0.071 0.068 -0.028 2.289 -0.120 -0.018 0.285 -0.083 -0.009 -0.009 0.077 -0.120 2.464 0.054 -0.084 0.415 0.055 0.025 0.278 -0.018 0.054 0.038 -0.005 0.015 0.029 0.013 -0.018 0.285 -0.084 -0.005 0.041 -0.023 -0.004 -0.002 0.054 -0.083 0.415 0.015 -0.023 0.078 ------------------------ 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 131.19238 1235.53235 -263.56725 -57.06452 -80.91619 -729.21169 Hartree 833.47200 1682.86889 554.60367 -50.32280 -53.90317 -475.06522 E(xc) -204.58193 -203.98907 -204.84788 -0.02532 -0.14313 -0.66797 Local -1543.15859 -3477.73053 -879.06840 109.21853 130.08762 1179.56784 n-local 14.12360 14.72138 15.30608 0.28744 0.52379 0.91333 augment 7.67166 6.92340 7.87804 -0.09993 0.08758 0.74338 Kinetic 750.67403 732.41449 758.64534 -3.27787 4.19039 23.80777 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0737928 -1.7260452 -3.5173519 -1.2844484 -0.0731163 0.0874425 in kB -4.9247612 -2.7654305 -5.6354214 -2.0579141 -0.1171453 0.1400984 external PRESSURE = -4.4418710 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 ----------------------------------------------------------------------------------------------- -.344E+02 0.187E+03 0.653E+02 0.355E+02 -.203E+03 -.739E+02 -.109E+01 0.160E+02 0.869E+01 -.139E-04 -.377E-03 -.201E-04 -.139E+03 -.460E+02 0.154E+03 0.145E+03 0.481E+02 -.171E+03 -.566E+01 -.196E+01 0.170E+02 0.156E-03 0.969E-04 -.382E-03 0.757E+02 0.648E+02 -.199E+03 -.722E+02 -.711E+02 0.219E+03 -.353E+01 0.637E+01 -.209E+02 -.258E-04 -.941E-04 0.435E-03 0.101E+03 -.137E+03 0.230E+02 -.114E+03 0.143E+03 -.327E+02 0.131E+02 -.634E+01 0.969E+01 -.155E-03 0.203E-03 0.694E-04 0.116E+03 0.143E+03 -.107E+02 -.118E+03 -.146E+03 0.106E+02 0.267E+01 0.209E+01 0.873E-01 0.828E-04 0.794E-04 0.150E-03 -.167E+03 0.820E+02 0.365E+02 0.170E+03 -.828E+02 -.367E+02 -.326E+01 0.666E+00 0.265E+00 -.164E-03 0.934E-04 -.688E-04 0.104E+03 -.902E+02 -.135E+03 -.106E+03 0.918E+02 0.137E+03 0.181E+01 -.169E+01 -.239E+01 0.643E-04 -.113E-03 0.375E-04 -.725E+02 -.157E+03 0.588E+02 0.745E+02 0.160E+03 -.601E+02 -.209E+01 -.267E+01 0.140E+01 -.693E-04 -.157E-03 -.191E-04 0.103E+02 0.422E+02 -.278E+02 -.103E+02 -.448E+02 0.296E+02 0.318E-01 0.265E+01 -.180E+01 -.188E-04 -.677E-04 0.445E-04 0.453E+02 0.154E+02 0.274E+02 -.477E+02 -.153E+02 -.294E+02 0.244E+01 -.506E-01 0.198E+01 -.470E-04 -.979E-05 -.756E-05 -.298E+02 0.253E+02 0.402E+02 0.310E+02 -.267E+02 -.429E+02 -.116E+01 0.139E+01 0.268E+01 0.271E-04 -.412E-04 -.782E-04 -.451E+02 0.828E+01 -.294E+02 0.471E+02 -.828E+01 0.317E+02 -.204E+01 -.120E+00 -.238E+01 0.582E-04 0.899E-05 0.683E-04 0.512E+02 -.157E+02 -.108E+02 -.543E+02 0.163E+02 0.107E+02 0.314E+01 -.568E+00 0.172E+00 -.565E-04 -.206E-05 0.503E-04 -.732E+01 -.246E+02 -.485E+02 0.863E+01 0.259E+02 0.511E+02 -.130E+01 -.126E+01 -.262E+01 0.134E-04 0.312E-04 0.798E-04 0.669E+00 -.292E+02 0.223E+02 0.165E+01 0.326E+02 -.256E+02 -.237E+01 -.311E+01 0.327E+01 0.156E-04 0.277E-04 0.275E-04 0.955E+00 -.303E+02 0.452E+02 -.166E+01 0.318E+02 -.480E+02 0.604E+00 -.151E+01 0.280E+01 0.326E-05 0.525E-04 -.773E-04 -.367E+02 -.349E+02 -.188E+02 0.386E+02 0.365E+02 0.205E+02 -.194E+01 -.171E+01 -.175E+01 0.174E-04 0.535E-04 0.345E-04 0.258E+02 -.148E+02 -.604E+01 -.284E+02 0.118E+02 0.933E+01 0.248E+01 0.313E+01 -.326E+01 0.178E-04 0.276E-04 0.368E-04 ----------------------------------------------------------------------------------------------- -.182E+01 -.113E+02 -.130E+02 -.107E-13 0.995E-13 0.355E-13 0.183E+01 0.113E+02 0.130E+02 -.951E-04 -.188E-03 0.380E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69947 2.25351 4.90881 -0.022303 0.034532 0.039704 5.69047 4.64891 4.06929 0.065491 0.121349 0.008652 3.22805 3.52389 6.79164 -0.013298 0.064094 -0.005921 3.65991 5.78976 5.36717 0.143761 -0.074426 -0.015798 3.30464 2.22508 5.78077 0.029893 -0.053844 -0.022920 6.03928 3.10039 4.47169 0.041142 -0.059930 -0.005601 2.97475 5.15201 6.72117 0.026099 -0.050672 -0.057830 5.03751 6.09109 4.49831 -0.083524 -0.170347 0.107957 3.29086 0.99501 6.61521 0.024102 0.036293 -0.002997 2.14720 2.25532 4.83825 0.060545 0.006096 0.004409 6.58137 2.45756 3.25124 0.073452 -0.070638 0.029790 7.00768 3.14600 5.60723 -0.020941 -0.124694 -0.026839 1.51550 5.41935 6.64096 -0.017353 0.025964 -0.008121 3.58556 5.74510 7.94133 0.011029 -0.000784 -0.019689 3.48699 8.34349 4.38270 -0.058413 0.308896 -0.061567 4.74686 6.78935 3.22303 -0.105638 -0.033878 0.046875 5.97245 6.90062 5.34239 -0.037129 -0.138512 -0.045057 3.13232 7.88873 4.85937 -0.116914 0.180501 0.034952 ----------------------------------------------------------------------------------- total drift: 0.006846 -0.008119 -0.005834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1781964866 eV energy without entropy= -91.1939140459 energy(sigma->0) = -91.18343567 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.974 0.005 4.214 2 1.236 2.979 0.005 4.220 3 1.239 2.966 0.005 4.210 4 1.235 2.973 0.005 4.213 5 0.672 0.954 0.303 1.929 6 0.672 0.957 0.309 1.938 7 0.673 0.955 0.303 1.931 8 0.673 0.949 0.301 1.922 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.71 1.24 26.12 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 157.598 User time (sec): 156.762 System time (sec): 0.836 Elapsed time (sec): 157.789 Maximum memory used (kb): 893576. Average memory used (kb): N/A Minor page faults: 175246 Major page faults: 0 Voluntary context switches: 2401