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 08:57:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.262 0.492- 6 1.63 5 1.63 2 0.561 0.505 0.429- 6 1.63 8 1.64 3 0.282 0.349 0.671- 7 1.63 5 1.64 4 0.228 0.578 0.552- 18 0.97 7 1.65 5 0.326 0.230 0.567- 10 1.49 9 1.49 1 1.63 3 1.64 6 0.600 0.348 0.448- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.238 0.504 0.699- 14 1.49 13 1.50 3 1.63 4 1.65 8 0.585 0.665 0.402- 16 1.49 17 1.49 15 1.50 2 1.64 9 0.344 0.107 0.649- 5 1.49 10 0.220 0.214 0.465- 5 1.49 11 0.649 0.293 0.320- 6 1.48 12 0.701 0.336 0.556- 6 1.48 13 0.106 0.505 0.771- 7 1.50 14 0.343 0.566 0.785- 7 1.49 15 0.462 0.741 0.441- 8 1.50 16 0.612 0.687 0.257- 8 1.49 17 0.701 0.715 0.481- 8 1.49 18 0.185 0.666 0.547- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467715700 0.262351560 0.491557300 0.561120800 0.505174280 0.429173440 0.281539660 0.349295830 0.670937880 0.227733070 0.578334520 0.551861050 0.326474100 0.230059670 0.567000460 0.599692160 0.348146960 0.448215850 0.237832550 0.504242260 0.699236660 0.584716850 0.665184390 0.401713870 0.343978790 0.106682710 0.648610310 0.219904800 0.214204810 0.464557100 0.648653490 0.293027030 0.319684670 0.701226120 0.336317820 0.555657420 0.106359010 0.504582840 0.770820040 0.342761070 0.566006800 0.785254190 0.462057710 0.740900220 0.441411910 0.612017650 0.687347550 0.257144080 0.700834160 0.714950590 0.481106100 0.185468260 0.665707940 0.547115960 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) 0.46771570 0.26235156 0.49155730 0.56112080 0.50517428 0.42917344 0.28153966 0.34929583 0.67093788 0.22773307 0.57833452 0.55186105 0.32647410 0.23005967 0.56700046 0.59969216 0.34814696 0.44821585 0.23783255 0.50424226 0.69923666 0.58471685 0.66518439 0.40171387 0.34397879 0.10668271 0.64861031 0.21990480 0.21420481 0.46455710 0.64865349 0.29302703 0.31968467 0.70122612 0.33631782 0.55565742 0.10635901 0.50458284 0.77082004 0.34276107 0.56600680 0.78525419 0.46205771 0.74090022 0.44141191 0.61201765 0.68734755 0.25714408 0.70083416 0.71495059 0.48110610 0.18546826 0.66570794 0.54711596 position of ions in cartesian coordinates (Angst): 4.67715700 2.62351560 4.91557300 5.61120800 5.05174280 4.29173440 2.81539660 3.49295830 6.70937880 2.27733070 5.78334520 5.51861050 3.26474100 2.30059670 5.67000460 5.99692160 3.48146960 4.48215850 2.37832550 5.04242260 6.99236660 5.84716850 6.65184390 4.01713870 3.43978790 1.06682710 6.48610310 2.19904800 2.14204810 4.64557100 6.48653490 2.93027030 3.19684670 7.01226120 3.36317820 5.55657420 1.06359010 5.04582840 7.70820040 3.42761070 5.66006800 7.85254190 4.62057710 7.40900220 4.41411910 6.12017650 6.87347550 2.57144080 7.00834160 7.14950590 4.81106100 1.85468260 6.65707940 5.47115960 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 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) : 0.3668839E+03 (-0.1430611E+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 = 868.58827871 -Hartree energ DENC = -2661.59850025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82425510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01099591 eigenvalues EBANDS = -272.66598479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.88386267 eV energy without entropy = 366.87286676 energy(sigma->0) = 366.88019737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3663086E+03 (-0.3551670E+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 = 868.58827871 -Hartree energ DENC = -2661.59850025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82425510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00312748 eigenvalues EBANDS = -638.96673387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.57524517 eV energy without entropy = 0.57211769 energy(sigma->0) = 0.57420268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9661407E+02 (-0.9631961E+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 = 868.58827871 -Hartree energ DENC = -2661.59850025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82425510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02684817 eigenvalues EBANDS = -735.60452243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03882271 eV energy without entropy = -96.06567088 energy(sigma->0) = -96.04777210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4326453E+01 (-0.4316606E+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 = 868.58827871 -Hartree energ DENC = -2661.59850025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82425510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02816505 eigenvalues EBANDS = -739.93229241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36527581 eV energy without entropy = -100.39344086 energy(sigma->0) = -100.37466416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8489427E-01 (-0.8486654E-01) number of electron 50.0000166 magnetization augmentation part 2.6874815 magnetization Broyden mixing: rms(total) = 0.22420E+01 rms(broyden)= 0.22409E+01 rms(prec ) = 0.27552E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2661.59850025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82425510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02817258 eigenvalues EBANDS = -740.01719421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.45017008 eV energy without entropy = -100.47834266 energy(sigma->0) = -100.45956094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8750039E+01 (-0.3133595E+01) number of electron 50.0000138 magnetization augmentation part 2.1246455 magnetization Broyden mixing: rms(total) = 0.11756E+01 rms(broyden)= 0.11752E+01 rms(prec ) = 0.13132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 1.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2766.06394385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61568650 PAW double counting = 3126.93652790 -3065.37923182 entropy T*S EENTRO = 0.02614848 eigenvalues EBANDS = -632.05874850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70013139 eV energy without entropy = -91.72627987 energy(sigma->0) = -91.70884755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8620331E+00 (-0.1826009E+00) number of electron 50.0000133 magnetization augmentation part 2.0387470 magnetization Broyden mixing: rms(total) = 0.48581E+00 rms(broyden)= 0.48571E+00 rms(prec ) = 0.59761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 1.1245 1.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2793.01797659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74529080 PAW double counting = 4778.52706951 -4717.09818437 entropy T*S EENTRO = 0.02659246 eigenvalues EBANDS = -606.24432002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83809831 eV energy without entropy = -90.86469076 energy(sigma->0) = -90.84696246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4085920E+00 (-0.5458597E-01) number of electron 50.0000135 magnetization augmentation part 2.0581156 magnetization Broyden mixing: rms(total) = 0.18182E+00 rms(broyden)= 0.18176E+00 rms(prec ) = 0.25059E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.0914 1.0633 1.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2808.70878259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01310985 PAW double counting = 5499.92034259 -5438.50279386 entropy T*S EENTRO = 0.02598095 eigenvalues EBANDS = -591.40079314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42950629 eV energy without entropy = -90.45548725 energy(sigma->0) = -90.43816661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9114501E-01 (-0.1528712E-01) number of electron 50.0000134 magnetization augmentation part 2.0677741 magnetization Broyden mixing: rms(total) = 0.60957E-01 rms(broyden)= 0.60852E-01 rms(prec ) = 0.11405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 2.2595 1.1172 1.1172 0.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2822.59406133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91076120 PAW double counting = 5810.28486536 -5748.91540494 entropy T*S EENTRO = 0.02622769 eigenvalues EBANDS = -578.27417917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33836128 eV energy without entropy = -90.36458897 energy(sigma->0) = -90.34710385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1671900E-01 (-0.4186044E-02) number of electron 50.0000134 magnetization augmentation part 2.0599114 magnetization Broyden mixing: rms(total) = 0.35946E-01 rms(broyden)= 0.35934E-01 rms(prec ) = 0.72765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 2.2059 1.6258 1.0362 1.0362 0.7557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2829.41299048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25012887 PAW double counting = 5870.97749996 -5809.63173672 entropy T*S EENTRO = 0.02468325 eigenvalues EBANDS = -571.75265707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32164229 eV energy without entropy = -90.34632554 energy(sigma->0) = -90.32987004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1530534E-02 (-0.1526154E-02) number of electron 50.0000134 magnetization augmentation part 2.0535628 magnetization Broyden mixing: rms(total) = 0.24736E-01 rms(broyden)= 0.24712E-01 rms(prec ) = 0.50548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 2.3445 2.3445 1.0569 1.0569 0.8014 0.8014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2834.12486415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38615498 PAW double counting = 5844.55959898 -5783.19811401 entropy T*S EENTRO = 0.02438546 eigenvalues EBANDS = -567.19376398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32317282 eV energy without entropy = -90.34755828 energy(sigma->0) = -90.33130131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2746998E-02 (-0.3114497E-03) number of electron 50.0000134 magnetization augmentation part 2.0560562 magnetization Broyden mixing: rms(total) = 0.13112E-01 rms(broyden)= 0.13077E-01 rms(prec ) = 0.30667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 2.5279 2.5279 1.1794 1.1794 1.0032 0.7537 0.7537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2836.89265800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43948095 PAW double counting = 5809.39042435 -5748.00363555 entropy T*S EENTRO = 0.02474695 eigenvalues EBANDS = -564.50770842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32591982 eV energy without entropy = -90.35066677 energy(sigma->0) = -90.33416880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3458099E-02 (-0.2975409E-03) number of electron 50.0000134 magnetization augmentation part 2.0583714 magnetization Broyden mixing: rms(total) = 0.12078E-01 rms(broyden)= 0.12062E-01 rms(prec ) = 0.22058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 2.8876 2.4297 1.3556 1.1164 1.1164 0.9599 0.7295 0.7295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2838.54977784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46224131 PAW double counting = 5794.59674333 -5733.19560376 entropy T*S EENTRO = 0.02443825 eigenvalues EBANDS = -562.89084912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32937792 eV energy without entropy = -90.35381617 energy(sigma->0) = -90.33752400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2857486E-02 (-0.1491896E-03) number of electron 50.0000134 magnetization augmentation part 2.0566399 magnetization Broyden mixing: rms(total) = 0.55139E-02 rms(broyden)= 0.54967E-02 rms(prec ) = 0.12521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 4.2583 2.5025 2.0930 1.1273 1.1273 1.0125 0.9435 0.7165 0.7165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2840.10869336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50099607 PAW double counting = 5799.76150924 -5738.36363902 entropy T*S EENTRO = 0.02458356 eigenvalues EBANDS = -561.37042181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33223540 eV energy without entropy = -90.35681896 energy(sigma->0) = -90.34042992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3143087E-02 (-0.1010400E-03) number of electron 50.0000134 magnetization augmentation part 2.0554202 magnetization Broyden mixing: rms(total) = 0.51563E-02 rms(broyden)= 0.51522E-02 rms(prec ) = 0.82901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6177 4.5937 2.5577 2.3308 1.1325 1.1325 1.0205 1.0205 0.9533 0.7180 0.7180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.00385519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50432973 PAW double counting = 5798.11895387 -5736.71954213 entropy T*S EENTRO = 0.02447467 eigenvalues EBANDS = -560.48316934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33537849 eV energy without entropy = -90.35985316 energy(sigma->0) = -90.34353671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1742214E-02 (-0.4008296E-04) number of electron 50.0000134 magnetization augmentation part 2.0564871 magnetization Broyden mixing: rms(total) = 0.26160E-02 rms(broyden)= 0.26122E-02 rms(prec ) = 0.49921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7456 5.8167 2.8183 2.3564 1.7390 1.1024 1.1024 0.9930 0.9930 0.7149 0.7149 0.8512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.11116890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49804622 PAW double counting = 5797.27553831 -5735.87469927 entropy T*S EENTRO = 0.02456117 eigenvalues EBANDS = -560.37282813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33712070 eV energy without entropy = -90.36168187 energy(sigma->0) = -90.34530776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1565791E-02 (-0.3600073E-04) number of electron 50.0000134 magnetization augmentation part 2.0570971 magnetization Broyden mixing: rms(total) = 0.37119E-02 rms(broyden)= 0.37097E-02 rms(prec ) = 0.49078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7108 5.9818 2.9901 2.2162 2.1181 1.1087 1.1087 0.8792 0.8792 0.9687 0.8455 0.7166 0.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.06567224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48655316 PAW double counting = 5794.37744982 -5732.97597107 entropy T*S EENTRO = 0.02449856 eigenvalues EBANDS = -560.40897463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33868650 eV energy without entropy = -90.36318506 energy(sigma->0) = -90.34685268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4441140E-03 (-0.6351477E-05) number of electron 50.0000134 magnetization augmentation part 2.0568993 magnetization Broyden mixing: rms(total) = 0.19260E-02 rms(broyden)= 0.19255E-02 rms(prec ) = 0.26138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7602 6.2498 3.2132 2.3132 2.0356 1.4931 1.0864 1.0864 1.1370 1.1370 0.7140 0.7140 0.8837 0.8196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.07854310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48605283 PAW double counting = 5795.38162514 -5733.98009333 entropy T*S EENTRO = 0.02448070 eigenvalues EBANDS = -560.39608275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33913061 eV energy without entropy = -90.36361131 energy(sigma->0) = -90.34729084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3465323E-03 (-0.2011693E-04) number of electron 50.0000134 magnetization augmentation part 2.0562262 magnetization Broyden mixing: rms(total) = 0.17756E-02 rms(broyden)= 0.17731E-02 rms(prec ) = 0.22845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8013 6.8819 3.6255 2.5464 2.2707 1.6368 1.0023 1.0023 1.0803 1.0803 0.7147 0.7147 0.9264 0.9264 0.8096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.13928892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48978950 PAW double counting = 5797.58675979 -5736.18580154 entropy T*S EENTRO = 0.02448290 eigenvalues EBANDS = -560.33884877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33947714 eV energy without entropy = -90.36396004 energy(sigma->0) = -90.34763811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9350824E-04 (-0.1262135E-05) number of electron 50.0000134 magnetization augmentation part 2.0562734 magnetization Broyden mixing: rms(total) = 0.13431E-02 rms(broyden)= 0.13431E-02 rms(prec ) = 0.16879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8297 7.2444 3.9150 2.4561 2.4561 1.6972 1.1240 1.1240 1.1468 1.1468 1.0111 1.0111 0.7137 0.7137 0.8425 0.8425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.12697641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48929894 PAW double counting = 5797.47905502 -5736.07802834 entropy T*S EENTRO = 0.02448541 eigenvalues EBANDS = -560.35083518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33957065 eV energy without entropy = -90.36405606 energy(sigma->0) = -90.34773245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.6389235E-04 (-0.3757704E-05) number of electron 50.0000134 magnetization augmentation part 2.0563579 magnetization Broyden mixing: rms(total) = 0.36392E-03 rms(broyden)= 0.36165E-03 rms(prec ) = 0.47828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8758 7.5237 4.3895 2.6506 2.6506 1.9491 1.1328 1.1328 1.3743 1.1216 1.1216 0.9401 0.9401 0.7138 0.7138 0.8404 0.8184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.11982778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48897163 PAW double counting = 5796.81197691 -5735.41108073 entropy T*S EENTRO = 0.02448647 eigenvalues EBANDS = -560.35759096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33963454 eV energy without entropy = -90.36412101 energy(sigma->0) = -90.34779670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3027094E-04 (-0.3445879E-06) number of electron 50.0000134 magnetization augmentation part 2.0563722 magnetization Broyden mixing: rms(total) = 0.22858E-03 rms(broyden)= 0.22847E-03 rms(prec ) = 0.29285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8426 7.7172 4.5458 2.6335 2.4982 1.9666 1.6315 1.0837 1.0837 1.0589 1.0589 1.0272 1.0272 0.7137 0.7137 0.8990 0.8990 0.7663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.11372614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48874495 PAW double counting = 5796.37156178 -5734.97070940 entropy T*S EENTRO = 0.02448884 eigenvalues EBANDS = -560.36345475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33966481 eV energy without entropy = -90.36415366 energy(sigma->0) = -90.34782776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4134542E-05 (-0.1248911E-06) number of electron 50.0000134 magnetization augmentation part 2.0563722 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.58827871 -Hartree energ DENC = -2841.10694671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48835673 PAW double counting = 5796.22352306 -5734.82256723 entropy T*S EENTRO = 0.02449051 eigenvalues EBANDS = -560.36995521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33966895 eV energy without entropy = -90.36415945 energy(sigma->0) = -90.34783245 -------------------------------------------------------------------------------------------------------- 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 -79.6695 2 -79.6313 3 -79.5747 4 -79.6089 5 -93.0683 6 -93.0332 7 -92.9308 8 -92.6751 9 -39.5894 10 -39.5848 11 -39.5870 12 -39.5737 13 -39.4694 14 -39.4476 15 -39.5859 16 -39.6185 17 -39.6263 18 -43.9784 E-fermi : -5.6812 XC(G=0): -2.6745 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1947 2.00000 2 -23.9818 2.00000 3 -23.6017 2.00000 4 -23.3005 2.00000 5 -14.1531 2.00000 6 -13.4295 2.00000 7 -12.5141 2.00000 8 -11.5052 2.00000 9 -10.4372 2.00000 10 -9.8512 2.00000 11 -9.4264 2.00000 12 -9.2905 2.00000 13 -8.8001 2.00000 14 -8.5676 2.00000 15 -8.4858 2.00000 16 -8.0488 2.00000 17 -7.8540 2.00000 18 -7.3928 2.00000 19 -7.2119 2.00000 20 -7.0956 2.00000 21 -6.7246 2.00000 22 -6.3976 2.00001 23 -6.2024 2.00143 24 -5.8741 2.04201 25 -5.8317 1.95356 26 -0.1055 0.00000 27 0.1523 0.00000 28 0.4792 0.00000 29 0.6532 0.00000 30 0.9797 0.00000 31 1.1959 0.00000 32 1.3806 0.00000 33 1.5035 0.00000 34 1.6119 0.00000 35 1.7169 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1952 2.00000 2 -23.9822 2.00000 3 -23.6023 2.00000 4 -23.3009 2.00000 5 -14.1533 2.00000 6 -13.4300 2.00000 7 -12.5143 2.00000 8 -11.5062 2.00000 9 -10.4356 2.00000 10 -9.8522 2.00000 11 -9.4259 2.00000 12 -9.2942 2.00000 13 -8.8001 2.00000 14 -8.5649 2.00000 15 -8.4869 2.00000 16 -8.0503 2.00000 17 -7.8550 2.00000 18 -7.3928 2.00000 19 -7.2118 2.00000 20 -7.0967 2.00000 21 -6.7271 2.00000 22 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-.414E+01 0.322E+02 0.156E+02 0.202E-02 -.386E-02 0.188E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67716 2.62352 4.91557 -0.053977 -0.057990 -0.002236 5.61121 5.05174 4.29173 -0.058213 0.090102 0.016417 2.81540 3.49296 6.70938 0.107607 -0.176538 -0.109690 2.27733 5.78335 5.51861 -0.103565 0.170543 -0.034521 3.26474 2.30060 5.67000 -0.143845 0.128685 0.208926 5.99692 3.48147 4.48216 0.003088 -0.042442 0.008700 2.37833 5.04242 6.99237 -0.044636 -0.094964 0.200659 5.84717 6.65184 4.01714 -0.102303 0.121772 0.038043 3.43979 1.06683 6.48610 0.009028 0.018341 -0.048188 2.19905 2.14205 4.64557 0.008804 -0.041733 -0.060939 6.48653 2.93027 3.19685 0.039838 -0.043408 -0.091719 7.01226 3.36318 5.55657 0.106534 -0.019353 0.082996 1.06359 5.04583 7.70820 0.052971 0.033676 -0.079692 3.42761 5.66007 7.85254 0.010002 0.045399 -0.023449 4.62058 7.40900 4.41412 0.073857 -0.062824 -0.020070 6.12018 6.87348 2.57144 0.017030 0.018970 -0.085930 7.00834 7.14951 4.81106 0.033323 -0.008722 0.030538 1.85468 6.65708 5.47116 0.044456 -0.079513 -0.029844 ----------------------------------------------------------------------------------- total drift: -0.000464 -0.003732 -0.012332 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3396689479 eV energy without entropy= -90.3641594534 energy(sigma->0) = -90.34783245 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.988 0.004 4.225 2 1.230 2.988 0.004 4.223 3 1.233 2.981 0.005 4.219 4 1.245 2.947 0.010 4.202 5 0.669 0.954 0.311 1.934 6 0.669 0.965 0.320 1.955 7 0.673 0.962 0.305 1.940 8 0.686 0.980 0.207 1.872 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.78 1.17 26.10 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 160.455 User time (sec): 159.603 System time (sec): 0.852 Elapsed time (sec): 160.775 Maximum memory used (kb): 889332. Average memory used (kb): N/A Minor page faults: 159683 Major page faults: 0 Voluntary context switches: 5227