vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:05:13 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.236 0.475- 5 1.64 6 1.65 2 0.544 0.475 0.374- 6 1.63 8 1.65 3 0.333 0.377 0.661- 5 1.64 7 1.64 4 0.281 0.635 0.601- 18 0.98 7 1.65 5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.528 0.638 0.380- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.323 0.123 0.649- 5 1.49 10 0.213 0.253 0.470- 5 1.49 11 0.667 0.260 0.323- 6 1.48 12 0.683 0.354 0.551- 6 1.49 13 0.121 0.498 0.737- 7 1.49 14 0.341 0.554 0.839- 7 1.49 15 0.387 0.677 0.358- 8 1.48 16 0.614 0.699 0.274- 8 1.49 17 0.575 0.691 0.513- 8 1.50 18 0.339 0.713 0.616- 4 0.98 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) 0.468040250 0.236041650 0.475224080 0.544379110 0.474732940 0.374169430 0.333323300 0.376630400 0.660824740 0.280999910 0.634730580 0.601140540 0.329407640 0.244651550 0.563128190 0.595882050 0.330802000 0.432000520 0.267201880 0.517000020 0.715255280 0.528197770 0.638477160 0.380263430 0.322918720 0.122660820 0.648607140 0.212866180 0.252565490 0.469881370 0.666751940 0.259584420 0.322683790 0.683369290 0.354088610 0.550677750 0.121311050 0.497978900 0.737299460 0.340754480 0.553993870 0.839214960 0.387100040 0.676749250 0.357904700 0.613802230 0.698543250 0.274387020 0.575137820 0.690559730 0.512762570 0.338642500 0.712727330 0.615633000 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) 0.46804025 0.23604165 0.47522408 0.54437911 0.47473294 0.37416943 0.33332330 0.37663040 0.66082474 0.28099991 0.63473058 0.60114054 0.32940764 0.24465155 0.56312819 0.59588205 0.33080200 0.43200052 0.26720188 0.51700002 0.71525528 0.52819777 0.63847716 0.38026343 0.32291872 0.12266082 0.64860714 0.21286618 0.25256549 0.46988137 0.66675194 0.25958442 0.32268379 0.68336929 0.35408861 0.55067775 0.12131105 0.49797890 0.73729946 0.34075448 0.55399387 0.83921496 0.38710004 0.67674925 0.35790470 0.61380223 0.69854325 0.27438702 0.57513782 0.69055973 0.51276257 0.33864250 0.71272733 0.61563300 position of ions in cartesian coordinates (Angst): 4.68040250 2.36041650 4.75224080 5.44379110 4.74732940 3.74169430 3.33323300 3.76630400 6.60824740 2.80999910 6.34730580 6.01140540 3.29407640 2.44651550 5.63128190 5.95882050 3.30802000 4.32000520 2.67201880 5.17000020 7.15255280 5.28197770 6.38477160 3.80263430 3.22918720 1.22660820 6.48607140 2.12866180 2.52565490 4.69881370 6.66751940 2.59584420 3.22683790 6.83369290 3.54088610 5.50677750 1.21311050 4.97978900 7.37299460 3.40754480 5.53993870 8.39214960 3.87100040 6.76749250 3.57904700 6.13802230 6.98543250 2.74387020 5.75137820 6.90559730 5.12762570 3.38642500 7.12727330 6.15633000 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4067 (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) : 0.3679027E+03 (-0.1429358E+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 = 911.48390105 -Hartree energ DENC = -2706.09781719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90593104 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00455481 eigenvalues EBANDS = -270.10955566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.90272243 eV energy without entropy = 367.90727723 energy(sigma->0) = 367.90424070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3632749E+03 (-0.3484795E+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 = 911.48390105 -Hartree energ DENC = -2706.09781719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90593104 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00417129 eigenvalues EBANDS = -633.39320920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.62779498 eV energy without entropy = 4.62362370 energy(sigma->0) = 4.62640455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003039E+03 (-0.9996808E+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 = 911.48390105 -Hartree energ DENC = -2706.09781719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90593104 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01787075 eigenvalues EBANDS = -733.71081015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67610650 eV energy without entropy = -95.69397725 energy(sigma->0) = -95.68206342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4477843E+01 (-0.4467602E+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 = 911.48390105 -Hartree energ DENC = -2706.09781719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90593104 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02445548 eigenvalues EBANDS = -738.19523808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15394970 eV energy without entropy = -100.17840518 energy(sigma->0) = -100.16210153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8718665E-01 (-0.8714370E-01) number of electron 49.9999891 magnetization augmentation part 2.6704368 magnetization Broyden mixing: rms(total) = 0.22225E+01 rms(broyden)= 0.22215E+01 rms(prec ) = 0.27327E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2706.09781719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90593104 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02401367 eigenvalues EBANDS = -738.28198291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24113635 eV energy without entropy = -100.26515001 energy(sigma->0) = -100.24914090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8595491E+01 (-0.3095383E+01) number of electron 49.9999908 magnetization augmentation part 2.1091623 magnetization Broyden mixing: rms(total) = 0.11689E+01 rms(broyden)= 0.11685E+01 rms(prec ) = 0.13030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 1.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2809.06187954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63752078 PAW double counting = 3106.38470276 -3044.79845574 entropy T*S EENTRO = 0.01907979 eigenvalues EBANDS = -631.94566611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64564581 eV energy without entropy = -91.66472560 energy(sigma->0) = -91.65200574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8248959E+00 (-0.1816894E+00) number of electron 49.9999910 magnetization augmentation part 2.0219039 magnetization Broyden mixing: rms(total) = 0.48377E+00 rms(broyden)= 0.48370E+00 rms(prec ) = 0.59152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 1.1373 1.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2835.33967512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72008140 PAW double counting = 4734.33443983 -4672.86428930 entropy T*S EENTRO = 0.01823848 eigenvalues EBANDS = -606.80859741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82074988 eV energy without entropy = -90.83898836 energy(sigma->0) = -90.82682938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3885708E+00 (-0.5651873E-01) number of electron 49.9999909 magnetization augmentation part 2.0451133 magnetization Broyden mixing: rms(total) = 0.16841E+00 rms(broyden)= 0.16840E+00 rms(prec ) = 0.23086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2039 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2850.49998964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95792268 PAW double counting = 5447.33309442 -5385.86515515 entropy T*S EENTRO = 0.01750066 eigenvalues EBANDS = -592.49460434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43217912 eV energy without entropy = -90.44967978 energy(sigma->0) = -90.43801268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8993385E-01 (-0.1398249E-01) number of electron 49.9999909 magnetization augmentation part 2.0483837 magnetization Broyden mixing: rms(total) = 0.43570E-01 rms(broyden)= 0.43546E-01 rms(prec ) = 0.87549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 2.3581 1.1078 1.1078 1.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2866.78972863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99489895 PAW double counting = 5756.21778062 -5694.80600124 entropy T*S EENTRO = 0.01734208 eigenvalues EBANDS = -577.09558931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34224527 eV energy without entropy = -90.35958735 energy(sigma->0) = -90.34802597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6611934E-02 (-0.4509898E-02) number of electron 49.9999910 magnetization augmentation part 2.0376357 magnetization Broyden mixing: rms(total) = 0.31716E-01 rms(broyden)= 0.31703E-01 rms(prec ) = 0.55168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 2.2884 2.2884 0.9074 1.1149 1.1149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2875.53544778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35694562 PAW double counting = 5789.55611135 -5728.15743198 entropy T*S EENTRO = 0.01696315 eigenvalues EBANDS = -568.69182595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33563334 eV energy without entropy = -90.35259649 energy(sigma->0) = -90.34128772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3697409E-02 (-0.7177423E-03) number of electron 49.9999910 magnetization augmentation part 2.0396867 magnetization Broyden mixing: rms(total) = 0.15155E-01 rms(broyden)= 0.15153E-01 rms(prec ) = 0.33821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 2.6942 1.9660 1.0901 1.0901 1.2175 1.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2877.00689614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32664737 PAW double counting = 5738.82138197 -5677.39051525 entropy T*S EENTRO = 0.01688636 eigenvalues EBANDS = -567.22588730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33933075 eV energy without entropy = -90.35621711 energy(sigma->0) = -90.34495954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3281511E-02 (-0.6472979E-03) number of electron 49.9999909 magnetization augmentation part 2.0434844 magnetization Broyden mixing: rms(total) = 0.12249E-01 rms(broyden)= 0.12239E-01 rms(prec ) = 0.23004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 2.7008 2.5996 0.9532 1.1432 1.1432 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2879.44400197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39642238 PAW double counting = 5736.75382205 -5675.31048159 entropy T*S EENTRO = 0.01694187 eigenvalues EBANDS = -564.87436725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34261226 eV energy without entropy = -90.35955413 energy(sigma->0) = -90.34825955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2945233E-02 (-0.1089897E-03) number of electron 49.9999909 magnetization augmentation part 2.0434067 magnetization Broyden mixing: rms(total) = 0.81261E-02 rms(broyden)= 0.81255E-02 rms(prec ) = 0.15253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6924 3.5884 2.4564 2.1542 0.9309 1.0901 1.0901 1.1146 1.1146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2880.24891132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37344156 PAW double counting = 5714.70521757 -5653.25613721 entropy T*S EENTRO = 0.01681480 eigenvalues EBANDS = -564.05503515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34555749 eV energy without entropy = -90.36237229 energy(sigma->0) = -90.35116243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3096040E-02 (-0.1757303E-03) number of electron 49.9999909 magnetization augmentation part 2.0414783 magnetization Broyden mixing: rms(total) = 0.60147E-02 rms(broyden)= 0.60106E-02 rms(prec ) = 0.95564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7301 4.3605 2.4904 2.4220 1.1488 1.1488 1.0525 0.8878 1.0302 1.0302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2881.82751742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41543289 PAW double counting = 5729.52644832 -5668.07912322 entropy T*S EENTRO = 0.01670146 eigenvalues EBANDS = -562.51964781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34865353 eV energy without entropy = -90.36535499 energy(sigma->0) = -90.35422069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) :-0.2528685E-02 (-0.6065467E-04) number of electron 49.9999909 magnetization augmentation part 2.0407967 magnetization Broyden mixing: rms(total) = 0.38114E-02 rms(broyden)= 0.38095E-02 rms(prec ) = 0.57029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7629 5.2243 2.6880 2.2551 1.0621 1.0621 1.4141 1.0933 1.0933 0.9143 0.8223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.26056836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42303707 PAW double counting = 5731.90562967 -5670.46074997 entropy T*S EENTRO = 0.01672239 eigenvalues EBANDS = -562.09430527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35118222 eV energy without entropy = -90.36790461 energy(sigma->0) = -90.35675635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1004889E-02 (-0.3735577E-04) number of electron 49.9999909 magnetization augmentation part 2.0419572 magnetization Broyden mixing: rms(total) = 0.33191E-02 rms(broyden)= 0.33171E-02 rms(prec ) = 0.46931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 5.7468 2.8857 2.5650 1.6965 1.1260 1.1260 1.0432 1.0432 0.8964 0.9591 0.9591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.21169472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41244633 PAW double counting = 5727.69131772 -5666.24345961 entropy T*S EENTRO = 0.01672394 eigenvalues EBANDS = -562.13657301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35218711 eV energy without entropy = -90.36891104 energy(sigma->0) = -90.35776175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.9819336E-03 (-0.1585434E-04) number of electron 49.9999909 magnetization augmentation part 2.0424175 magnetization Broyden mixing: rms(total) = 0.20830E-02 rms(broyden)= 0.20825E-02 rms(prec ) = 0.27749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8324 6.3077 3.0072 2.5235 2.0099 1.0018 1.0018 1.1115 1.1115 1.1506 0.9011 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.28090151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41113870 PAW double counting = 5728.71303747 -5667.26482034 entropy T*S EENTRO = 0.01670302 eigenvalues EBANDS = -562.06737862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35316904 eV energy without entropy = -90.36987206 energy(sigma->0) = -90.35873671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2490954E-03 (-0.9462883E-05) number of electron 49.9999909 magnetization augmentation part 2.0421300 magnetization Broyden mixing: rms(total) = 0.12672E-02 rms(broyden)= 0.12658E-02 rms(prec ) = 0.16894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9137 6.8293 3.5574 2.5487 2.2308 0.9924 0.9924 1.4464 1.1237 1.1237 0.9330 0.9330 1.0833 1.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.26077818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40949659 PAW double counting = 5729.14034084 -5667.69209525 entropy T*S EENTRO = 0.01668673 eigenvalues EBANDS = -562.08612112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35341814 eV energy without entropy = -90.37010487 energy(sigma->0) = -90.35898038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 503 total energy-change (2. order) :-0.2013864E-03 (-0.2459118E-05) number of electron 49.9999909 magnetization augmentation part 2.0420208 magnetization Broyden mixing: rms(total) = 0.43286E-03 rms(broyden)= 0.43254E-03 rms(prec ) = 0.61240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9415 7.3451 3.9590 2.6145 2.3577 1.7414 0.9912 0.9912 1.1413 1.1413 1.0567 1.0567 0.9478 0.9187 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.24177993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40869833 PAW double counting = 5729.56757796 -5668.11926751 entropy T*S EENTRO = 0.01668399 eigenvalues EBANDS = -562.10458461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35361952 eV energy without entropy = -90.37030351 energy(sigma->0) = -90.35918085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6928263E-04 (-0.1148332E-05) number of electron 49.9999909 magnetization augmentation part 2.0419123 magnetization Broyden mixing: rms(total) = 0.33238E-03 rms(broyden)= 0.33217E-03 rms(prec ) = 0.43908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9409 7.5839 4.1697 2.7495 2.2661 1.7184 1.0221 1.0221 1.2307 1.2307 1.1282 1.1282 1.0679 0.9610 0.9610 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.25088855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40959922 PAW double counting = 5730.17958733 -5668.73161276 entropy T*S EENTRO = 0.01668381 eigenvalues EBANDS = -562.09611011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35368881 eV energy without entropy = -90.37037262 energy(sigma->0) = -90.35925008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.3261768E-04 (-0.5592357E-06) number of electron 49.9999909 magnetization augmentation part 2.0418337 magnetization Broyden mixing: rms(total) = 0.49660E-03 rms(broyden)= 0.49649E-03 rms(prec ) = 0.61720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9591 7.6914 4.2946 2.5055 2.3914 2.3914 1.8679 1.0036 1.0036 1.2005 1.2005 1.0541 1.0541 0.9504 0.9504 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.25299822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40986220 PAW double counting = 5730.28574142 -5668.83808830 entropy T*S EENTRO = 0.01668571 eigenvalues EBANDS = -562.09397648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35372142 eV energy without entropy = -90.37040713 energy(sigma->0) = -90.35928333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1937781E-04 (-0.4096898E-06) number of electron 49.9999909 magnetization augmentation part 2.0418773 magnetization Broyden mixing: rms(total) = 0.44658E-03 rms(broyden)= 0.44653E-03 rms(prec ) = 0.55308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9332 7.7777 4.7150 2.7082 2.7082 2.0366 1.7497 1.0114 1.0114 1.1289 1.1289 1.0142 1.0142 1.0545 1.0545 0.9354 0.9354 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.23952640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40911313 PAW double counting = 5729.52767725 -5668.07998417 entropy T*S EENTRO = 0.01668888 eigenvalues EBANDS = -562.10676174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35374080 eV energy without entropy = -90.37042969 energy(sigma->0) = -90.35930376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1685745E-05 (-0.1748316E-06) number of electron 49.9999909 magnetization augmentation part 2.0418773 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 911.48390105 -Hartree energ DENC = -2882.23516155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40891320 PAW double counting = 5729.37288553 -5667.92507000 entropy T*S EENTRO = 0.01668791 eigenvalues EBANDS = -562.11104983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35374249 eV energy without entropy = -90.37043040 energy(sigma->0) = -90.35930512 -------------------------------------------------------------------------------------------------------- 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 -79.6234 2 -79.6329 3 -79.6828 4 -79.6840 5 -93.1282 6 -93.0568 7 -93.0164 8 -92.6847 9 -39.6604 10 -39.6411 11 -39.5977 12 -39.5906 13 -39.5846 14 -39.6838 15 -39.6568 16 -39.5761 17 -39.7060 18 -43.9263 E-fermi : -5.7346 XC(G=0): -2.6448 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2232 2.00000 2 -23.9835 2.00000 3 -23.6393 2.00000 4 -23.3085 2.00000 5 -14.0369 2.00000 6 -13.4397 2.00000 7 -12.5810 2.00000 8 -11.5395 2.00000 9 -10.4926 2.00000 10 -9.8614 2.00000 11 -9.4358 2.00000 12 -9.3253 2.00000 13 -8.9347 2.00000 14 -8.5715 2.00000 15 -8.5025 2.00000 16 -8.1941 2.00000 17 -7.8077 2.00000 18 -7.5694 2.00000 19 -7.1174 2.00000 20 -6.9070 2.00000 21 -6.8364 2.00000 22 -6.4108 2.00002 23 -6.2968 2.00052 24 -6.1332 2.01635 25 -5.8964 1.98460 26 -0.0275 0.00000 27 0.0859 0.00000 28 0.5860 0.00000 29 0.6376 0.00000 30 0.7112 0.00000 31 1.1943 0.00000 32 1.3561 0.00000 33 1.5218 0.00000 34 1.5838 0.00000 35 1.7836 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2237 2.00000 2 -23.9840 2.00000 3 -23.6398 2.00000 4 -23.3090 2.00000 5 -14.0372 2.00000 6 -13.4400 2.00000 7 -12.5815 2.00000 8 -11.5400 2.00000 9 -10.4920 2.00000 10 -9.8617 2.00000 11 -9.4373 2.00000 12 -9.3264 2.00000 13 -8.9346 2.00000 14 -8.5719 2.00000 15 -8.5021 2.00000 16 -8.1943 2.00000 17 -7.8088 2.00000 18 -7.5698 2.00000 19 -7.1197 2.00000 20 -6.9084 2.00000 21 -6.8378 2.00000 22 -6.4121 2.00002 23 -6.2984 2.00050 24 -6.1286 2.01761 25 -5.9008 1.99500 26 0.0285 0.00000 27 0.1796 0.00000 28 0.5284 0.00000 29 0.6991 0.00000 30 0.7464 0.00000 31 0.9596 0.00000 32 1.3016 0.00000 33 1.4610 0.00000 34 1.6367 0.00000 35 1.7504 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2238 2.00000 2 -23.9840 2.00000 3 -23.6397 2.00000 4 -23.3090 2.00000 5 -14.0365 2.00000 6 -13.4397 2.00000 7 -12.5837 2.00000 8 -11.5402 2.00000 9 -10.4891 2.00000 10 -9.8609 2.00000 11 -9.4356 2.00000 12 -9.3303 2.00000 13 -8.9341 2.00000 14 -8.5717 2.00000 15 -8.5067 2.00000 16 -8.1955 2.00000 17 -7.8103 2.00000 18 -7.5687 2.00000 19 -7.1183 2.00000 20 -6.9048 2.00000 21 -6.8337 2.00000 22 -6.4166 2.00002 23 -6.2959 2.00053 24 -6.1336 2.01626 25 -5.8904 1.96899 26 -0.0453 0.00000 27 0.1299 0.00000 28 0.4986 0.00000 29 0.6480 0.00000 30 0.9842 0.00000 31 1.0080 0.00000 32 1.1249 0.00000 33 1.5329 0.00000 34 1.5965 0.00000 35 1.6610 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2238 2.00000 2 -23.9840 2.00000 3 -23.6397 2.00000 4 -23.3089 2.00000 5 -14.0372 2.00000 6 -13.4398 2.00000 7 -12.5816 2.00000 8 -11.5402 2.00000 9 -10.4924 2.00000 10 -9.8622 2.00000 11 -9.4373 2.00000 12 -9.3251 2.00000 13 -8.9348 2.00000 14 -8.5713 2.00000 15 -8.5029 2.00000 16 -8.1945 2.00000 17 -7.8090 2.00000 18 -7.5702 2.00000 19 -7.1200 2.00000 20 -6.9049 2.00000 21 -6.8376 2.00000 22 -6.4125 2.00002 23 -6.2975 2.00051 24 -6.1339 2.01617 25 -5.8977 1.98780 26 0.0383 0.00000 27 0.1672 0.00000 28 0.4957 0.00000 29 0.6912 0.00000 30 0.7158 0.00000 31 1.0664 0.00000 32 1.2542 0.00000 33 1.4703 0.00000 34 1.6244 0.00000 35 1.6975 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2236 2.00000 2 -23.9840 2.00000 3 -23.6398 2.00000 4 -23.3089 2.00000 5 -14.0364 2.00000 6 -13.4397 2.00000 7 -12.5838 2.00000 8 -11.5400 2.00000 9 -10.4882 2.00000 10 -9.8608 2.00000 11 -9.4367 2.00000 12 -9.3310 2.00000 13 -8.9335 2.00000 14 -8.5715 2.00000 15 -8.5060 2.00000 16 -8.1951 2.00000 17 -7.8107 2.00000 18 -7.5684 2.00000 19 -7.1194 2.00000 20 -6.9059 2.00000 21 -6.8342 2.00000 22 -6.4170 2.00002 23 -6.2970 2.00051 24 -6.1279 2.01780 25 -5.8943 1.97925 26 -0.0119 0.00000 27 0.2052 0.00000 28 0.5851 0.00000 29 0.6516 0.00000 30 0.8413 0.00000 31 1.0765 0.00000 32 1.1893 0.00000 33 1.3429 0.00000 34 1.5186 0.00000 35 1.6089 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2235 2.00000 2 -23.9839 2.00000 3 -23.6397 2.00000 4 -23.3091 2.00000 5 -14.0365 2.00000 6 -13.4396 2.00000 7 -12.5838 2.00000 8 -11.5404 2.00000 9 -10.4886 2.00000 10 -9.8614 2.00000 11 -9.4366 2.00000 12 -9.3298 2.00000 13 -8.9336 2.00000 14 -8.5709 2.00000 15 -8.5068 2.00000 16 -8.1954 2.00000 17 -7.8108 2.00000 18 -7.5689 2.00000 19 -7.1196 2.00000 20 -6.9022 2.00000 21 -6.8340 2.00000 22 -6.4175 2.00002 23 -6.2962 2.00053 24 -6.1333 2.01632 25 -5.8906 1.96946 26 0.0167 0.00000 27 0.1864 0.00000 28 0.4681 0.00000 29 0.6932 0.00000 30 0.8400 0.00000 31 1.0357 0.00000 32 1.2084 0.00000 33 1.4193 0.00000 34 1.5328 0.00000 35 1.6997 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2237 2.00000 2 -23.9839 2.00000 3 -23.6396 2.00000 4 -23.3090 2.00000 5 -14.0372 2.00000 6 -13.4399 2.00000 7 -12.5817 2.00000 8 -11.5402 2.00000 9 -10.4914 2.00000 10 -9.8620 2.00000 11 -9.4382 2.00000 12 -9.3257 2.00000 13 -8.9343 2.00000 14 -8.5712 2.00000 15 -8.5020 2.00000 16 -8.1942 2.00000 17 -7.8095 2.00000 18 -7.5700 2.00000 19 -7.1215 2.00000 20 -6.9058 2.00000 21 -6.8379 2.00000 22 -6.4130 2.00002 23 -6.2984 2.00050 24 -6.1283 2.01768 25 -5.9012 1.99605 26 0.0556 0.00000 27 0.2558 0.00000 28 0.5858 0.00000 29 0.6447 0.00000 30 0.8483 0.00000 31 0.9734 0.00000 32 1.2119 0.00000 33 1.3336 0.00000 34 1.4814 0.00000 35 1.6840 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2233 2.00000 2 -23.9835 2.00000 3 -23.6393 2.00000 4 -23.3086 2.00000 5 -14.0363 2.00000 6 -13.4394 2.00000 7 -12.5836 2.00000 8 -11.5398 2.00000 9 -10.4876 2.00000 10 -9.8609 2.00000 11 -9.4374 2.00000 12 -9.3301 2.00000 13 -8.9327 2.00000 14 -8.5703 2.00000 15 -8.5055 2.00000 16 -8.1947 2.00000 17 -7.8110 2.00000 18 -7.5680 2.00000 19 -7.1207 2.00000 20 -6.9029 2.00000 21 -6.8335 2.00000 22 -6.4176 2.00002 23 -6.2965 2.00052 24 -6.1273 2.01797 25 -5.8940 1.97845 26 0.0382 0.00000 27 0.2492 0.00000 28 0.5680 0.00000 29 0.6072 0.00000 30 0.9412 0.00000 31 1.1247 0.00000 32 1.1901 0.00000 33 1.3433 0.00000 34 1.4953 0.00000 35 1.6735 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 13.668 -16.746 -0.048 -0.022 0.006 0.060 0.027 -0.008 -16.746 20.547 0.061 0.028 -0.008 -0.077 -0.035 0.010 -0.048 0.061 -10.241 0.011 -0.036 12.648 -0.015 0.049 -0.022 0.028 0.011 -10.239 0.060 -0.015 12.647 -0.080 0.006 -0.008 -0.036 0.060 -10.330 0.049 -0.080 12.768 0.060 -0.077 12.648 -0.015 0.049 -15.542 0.020 -0.066 0.027 -0.035 -0.015 12.647 -0.080 0.020 -15.539 0.108 -0.008 0.010 0.049 -0.080 12.768 -0.066 0.108 -15.702 total augmentation occupancy for first ion, spin component: 1 3.003 0.568 0.167 0.075 -0.021 0.068 0.030 -0.009 0.568 0.140 0.156 0.071 -0.020 0.031 0.014 -0.004 0.167 0.156 2.272 -0.022 0.071 0.285 -0.015 0.050 0.075 0.071 -0.022 2.285 -0.119 -0.015 0.285 -0.083 -0.021 -0.020 0.071 -0.119 2.446 0.050 -0.083 0.406 0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014 0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023 -0.009 -0.004 0.050 -0.083 0.406 0.014 -0.023 0.075 ------------------------ 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 -30.62898 1071.78658 -129.67580 -56.98784 -38.52193 -588.78437 Hartree 731.97549 1462.97325 687.28925 -60.01888 -26.86640 -434.43058 E(xc) -204.32388 -203.35548 -204.43285 0.10646 0.02221 -0.26741 Local -1287.61118 -3078.80080 -1153.37636 125.47053 66.59416 1014.84725 n-local 17.38904 16.53344 15.87378 0.21743 -0.44766 -0.12701 augment 7.56221 5.98004 8.22438 -0.63417 -0.03882 0.24177 Kinetic 754.97150 714.13522 766.00371 -8.28211 -1.17117 7.99463 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1327377 -3.2146932 -2.5608284 -0.1285859 -0.4296052 -0.5257227 in kB -5.0192014 -5.1505086 -4.1029012 -0.2060174 -0.6883036 -0.8423009 external PRESSURE = -4.7575370 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 ----------------------------------------------------------------------------------------------- -.360E+02 0.190E+03 0.630E+02 0.385E+02 -.210E+03 -.719E+02 -.247E+01 0.197E+02 0.892E+01 0.299E-04 -.463E-03 -.128E-03 -.549E+02 -.431E+02 0.136E+03 0.480E+02 0.393E+02 -.149E+03 0.684E+01 0.389E+01 0.132E+02 0.112E-03 0.131E-04 -.790E-03 0.170E+02 0.526E+02 -.138E+03 -.324E+01 -.541E+02 0.147E+03 -.138E+02 0.142E+01 -.881E+01 -.135E-04 -.208E-03 0.310E-03 0.101E+03 -.144E+03 0.399E+02 -.122E+03 0.136E+03 -.685E+02 0.214E+02 0.831E+01 0.286E+02 -.307E-03 0.527E-03 -.205E-04 0.118E+03 0.134E+03 -.558E+01 -.120E+03 -.136E+03 0.533E+01 0.250E+01 0.208E+01 0.260E+00 -.464E-03 -.530E-03 0.378E-04 -.165E+03 0.634E+02 0.227E+02 0.168E+03 -.641E+02 -.225E+02 -.364E+01 0.558E+00 -.205E+00 0.227E-03 0.672E-03 -.398E-03 0.849E+02 -.352E+02 -.151E+03 -.865E+02 0.370E+02 0.154E+03 0.155E+01 -.192E+01 -.273E+01 -.226E-03 0.702E-03 -.166E-05 -.277E+02 -.144E+03 0.466E+02 0.274E+02 0.148E+03 -.470E+02 0.543E+00 -.381E+01 0.357E+00 0.742E-04 -.510E-03 -.103E-03 0.113E+02 0.422E+02 -.265E+02 -.114E+02 -.448E+02 0.283E+02 0.129E+00 0.257E+01 -.181E+01 -.522E-04 -.955E-04 0.277E-04 0.446E+02 0.136E+02 0.277E+02 -.470E+02 -.134E+02 -.296E+02 0.243E+01 -.162E+00 0.197E+01 -.629E-04 -.535E-04 0.850E-05 -.335E+02 0.258E+02 0.346E+02 0.350E+02 -.274E+02 -.370E+02 -.152E+01 0.153E+01 0.237E+01 0.459E-04 -.314E-04 -.663E-04 -.430E+02 0.168E+01 -.309E+02 0.448E+02 -.121E+01 0.333E+02 -.184E+01 -.487E+00 -.249E+01 0.872E-04 0.103E-04 0.416E-04 0.485E+02 0.763E+00 -.204E+02 -.516E+02 -.122E+01 0.209E+02 0.312E+01 0.370E+00 -.461E+00 -.727E-04 0.123E-04 0.313E-04 -.119E+02 -.146E+02 -.470E+02 0.134E+02 0.154E+02 0.497E+02 -.156E+01 -.760E+00 -.264E+01 0.156E-04 0.554E-04 0.767E-04 0.286E+02 -.254E+02 0.242E+02 -.318E+02 0.262E+02 -.248E+02 0.309E+01 -.804E+00 0.456E+00 -.139E-04 0.242E-04 -.473E-05 -.243E+02 -.259E+02 0.308E+02 0.262E+02 0.272E+02 -.330E+02 -.180E+01 -.126E+01 0.222E+01 0.239E-04 0.192E-04 -.451E-04 -.248E+02 -.289E+02 -.243E+02 0.258E+02 0.300E+02 0.270E+02 -.998E+00 -.105E+01 -.265E+01 0.568E-05 0.389E-04 0.330E-04 -.423E+02 -.879E+02 -.170E+02 0.466E+02 0.938E+02 0.180E+02 -.462E+01 -.647E+01 -.970E+00 -.202E-03 -.181E-03 -.263E-04 ----------------------------------------------------------------------------------------------- -.942E+01 -.238E+02 -.355E+02 0.497E-13 0.711E-13 0.782E-13 0.942E+01 0.237E+02 0.355E+02 -.793E-03 0.236E-05 -.102E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68040 2.36042 4.75224 0.045613 0.086484 0.009036 5.44379 4.74733 3.74169 -0.070458 0.069437 -0.026915 3.33323 3.76630 6.60825 -0.071033 -0.019305 0.018791 2.81000 6.34731 6.01141 0.260487 0.656381 -0.030030 3.29408 2.44652 5.63128 -0.012046 -0.031776 0.011751 5.95882 3.30802 4.32001 -0.038322 -0.072281 0.004940 2.67202 5.17000 7.15255 -0.027336 -0.127798 0.102119 5.28198 6.38477 3.80263 0.233917 -0.025211 -0.021399 3.22919 1.22661 6.48607 -0.011095 0.037146 -0.039252 2.12866 2.52565 4.69881 0.062541 0.001699 0.058891 6.66752 2.59584 3.22684 0.018570 -0.020551 0.020309 6.83369 3.54089 5.50678 -0.017493 -0.018576 -0.018202 1.21311 4.97979 7.37299 0.025922 -0.083173 0.035511 3.40754 5.53994 8.39215 -0.017987 0.026550 0.032792 3.87100 6.76749 3.57905 -0.103951 0.027064 -0.072083 6.13802 6.98543 2.74387 0.050594 0.026537 -0.058052 5.75138 6.90560 5.12763 -0.051612 -0.007101 0.001167 3.38642 7.12727 6.15633 -0.276313 -0.525525 -0.029374 ----------------------------------------------------------------------------------- total drift: 0.000074 -0.019480 0.002677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3537424869 eV energy without entropy= -90.3704303985 energy(sigma->0) = -90.35930512 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.968 0.005 4.211 2 1.232 2.981 0.005 4.217 3 1.235 2.977 0.005 4.216 4 1.243 2.948 0.010 4.201 5 0.671 0.954 0.305 1.931 6 0.671 0.957 0.308 1.935 7 0.673 0.964 0.304 1.941 8 0.687 0.980 0.206 1.873 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 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 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 162.613 User time (sec): 161.729 System time (sec): 0.884 Elapsed time (sec): 163.159 Maximum memory used (kb): 892712. Average memory used (kb): N/A Minor page faults: 180266 Major page faults: 0 Voluntary context switches: 4876