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 04:41:52 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 0.474 0.237 0.488- 5 1.64 6 1.64 2 0.543 0.496 0.488- 8 1.64 6 1.64 3 0.293 0.362 0.646- 5 1.63 7 1.63 4 0.213 0.590 0.518- 18 0.97 7 1.67 5 0.329 0.226 0.564- 10 1.48 9 1.49 3 1.63 1 1.64 6 0.598 0.343 0.463- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.253 0.520 0.664- 13 1.49 14 1.49 3 1.63 4 1.67 8 0.556 0.651 0.439- 17 1.49 15 1.49 16 1.51 2 1.64 9 0.339 0.116 0.663- 5 1.49 10 0.226 0.202 0.461- 5 1.48 11 0.646 0.330 0.324- 6 1.48 12 0.703 0.314 0.563- 6 1.48 13 0.135 0.525 0.753- 7 1.49 14 0.368 0.593 0.725- 7 1.49 15 0.458 0.725 0.524- 8 1.49 16 0.517 0.667 0.294- 8 1.51 17 0.694 0.705 0.457- 8 1.49 18 0.264 0.670 0.497- 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) 0.473890230 0.237363100 0.487506690 0.543040020 0.495733980 0.487683110 0.293315520 0.362400740 0.646447500 0.213003970 0.590286220 0.518090690 0.329323530 0.226076210 0.564323530 0.597557020 0.343114010 0.463421050 0.253473680 0.519864590 0.663598890 0.556470900 0.651380640 0.438729500 0.338899680 0.115628590 0.663476050 0.225690760 0.201677750 0.460881870 0.645945240 0.329523460 0.324498950 0.703171000 0.313679460 0.562992380 0.134838290 0.525483010 0.752859780 0.367984390 0.593040390 0.724879550 0.458226260 0.725340180 0.523571640 0.517049240 0.666754830 0.294052240 0.694168100 0.705488390 0.457488830 0.264038170 0.669682400 0.496555890 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) 0.47389023 0.23736310 0.48750669 0.54304002 0.49573398 0.48768311 0.29331552 0.36240074 0.64644750 0.21300397 0.59028622 0.51809069 0.32932353 0.22607621 0.56432353 0.59755702 0.34311401 0.46342105 0.25347368 0.51986459 0.66359889 0.55647090 0.65138064 0.43872950 0.33889968 0.11562859 0.66347605 0.22569076 0.20167775 0.46088187 0.64594524 0.32952346 0.32449895 0.70317100 0.31367946 0.56299238 0.13483829 0.52548301 0.75285978 0.36798439 0.59304039 0.72487955 0.45822626 0.72534018 0.52357164 0.51704924 0.66675483 0.29405224 0.69416810 0.70548839 0.45748883 0.26403817 0.66968240 0.49655589 position of ions in cartesian coordinates (Angst): 4.73890230 2.37363100 4.87506690 5.43040020 4.95733980 4.87683110 2.93315520 3.62400740 6.46447500 2.13003970 5.90286220 5.18090690 3.29323530 2.26076210 5.64323530 5.97557020 3.43114010 4.63421050 2.53473680 5.19864590 6.63598890 5.56470900 6.51380640 4.38729500 3.38899680 1.15628590 6.63476050 2.25690760 2.01677750 4.60881870 6.45945240 3.29523460 3.24498950 7.03171000 3.13679460 5.62992380 1.34838290 5.25483010 7.52859780 3.67984390 5.93040390 7.24879550 4.58226260 7.25340180 5.23571640 5.17049240 6.66754830 2.94052240 6.94168100 7.05488390 4.57488830 2.64038170 6.69682400 4.96555890 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4068 (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) : 0.3705126E+03 (-0.1430617E+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 = 998.05538863 -Hartree energ DENC = -2790.69367105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12628121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02052028 eigenvalues EBANDS = -269.67968869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.51260781 eV energy without entropy = 370.53312809 energy(sigma->0) = 370.51944791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3670394E+03 (-0.3542971E+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 = 998.05538863 -Hartree energ DENC = -2790.69367105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12628121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00937496 eigenvalues EBANDS = -636.74901546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.47317628 eV energy without entropy = 3.46380133 energy(sigma->0) = 3.47005130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9888764E+02 (-0.9855836E+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 = 998.05538863 -Hartree energ DENC = -2790.69367105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12628121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02124638 eigenvalues EBANDS = -735.64853154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41446837 eV energy without entropy = -95.43571475 energy(sigma->0) = -95.42155050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4600134E+01 (-0.4589603E+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 = 998.05538863 -Hartree energ DENC = -2790.69367105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12628121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02831698 eigenvalues EBANDS = -740.25573582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.01460206 eV energy without entropy = -100.04291904 energy(sigma->0) = -100.02404105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9429954E-01 (-0.9425154E-01) number of electron 49.9999889 magnetization augmentation part 2.6673567 magnetization Broyden mixing: rms(total) = 0.22268E+01 rms(broyden)= 0.22258E+01 rms(prec ) = 0.27325E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2790.69367105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12628121 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02813258 eigenvalues EBANDS = -740.34985097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10890160 eV energy without entropy = -100.13703418 energy(sigma->0) = -100.11827913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8536286E+01 (-0.3036331E+01) number of electron 49.9999901 magnetization augmentation part 2.1113827 magnetization Broyden mixing: rms(total) = 0.11748E+01 rms(broyden)= 0.11744E+01 rms(prec ) = 0.13073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 1.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2892.89267349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82942180 PAW double counting = 3115.71145189 -3054.11717499 entropy T*S EENTRO = 0.02469865 eigenvalues EBANDS = -634.81887953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.57261585 eV energy without entropy = -91.59731450 energy(sigma->0) = -91.58084873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8075856E+00 (-0.1836396E+00) number of electron 49.9999902 magnetization augmentation part 2.0221893 magnetization Broyden mixing: rms(total) = 0.48155E+00 rms(broyden)= 0.48147E+00 rms(prec ) = 0.58759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 1.1356 1.3852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2919.54777965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.93084242 PAW double counting = 4771.76150657 -4710.28805747 entropy T*S EENTRO = 0.02454225 eigenvalues EBANDS = -609.33662421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76503027 eV energy without entropy = -90.78957252 energy(sigma->0) = -90.77321102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3739933E+00 (-0.5196360E-01) number of electron 49.9999903 magnetization augmentation part 2.0448893 magnetization Broyden mixing: rms(total) = 0.17134E+00 rms(broyden)= 0.17133E+00 rms(prec ) = 0.23306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.2146 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2934.56786565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.13750045 PAW double counting = 5480.16131700 -5418.69335524 entropy T*S EENTRO = 0.02444483 eigenvalues EBANDS = -595.14361815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39103693 eV energy without entropy = -90.41548176 energy(sigma->0) = -90.39918521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8921772E-01 (-0.1420710E-01) number of electron 49.9999903 magnetization augmentation part 2.0486441 magnetization Broyden mixing: rms(total) = 0.43812E-01 rms(broyden)= 0.43787E-01 rms(prec ) = 0.87710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 2.3326 1.1171 1.1171 1.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2950.87705331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16793817 PAW double counting = 5803.99466309 -5742.58571056 entropy T*S EENTRO = 0.02458297 eigenvalues EBANDS = -579.71677939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30181922 eV energy without entropy = -90.32640218 energy(sigma->0) = -90.31001354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.7350265E-02 (-0.4327196E-02) number of electron 49.9999903 magnetization augmentation part 2.0378163 magnetization Broyden mixing: rms(total) = 0.31832E-01 rms(broyden)= 0.31816E-01 rms(prec ) = 0.56282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 2.1769 2.1769 1.1035 1.1035 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2959.37873599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50822529 PAW double counting = 5831.92507393 -5770.52869507 entropy T*S EENTRO = 0.02455005 eigenvalues EBANDS = -571.53542698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29446895 eV energy without entropy = -90.31901900 energy(sigma->0) = -90.30265230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2540837E-02 (-0.5982799E-03) number of electron 49.9999903 magnetization augmentation part 2.0383815 magnetization Broyden mixing: rms(total) = 0.17406E-01 rms(broyden)= 0.17404E-01 rms(prec ) = 0.37811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 2.5952 2.1182 1.0078 1.0078 1.1354 1.1354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2960.85150933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49421981 PAW double counting = 5791.07436309 -5729.65078707 entropy T*S EENTRO = 0.02462132 eigenvalues EBANDS = -570.07845744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29700979 eV energy without entropy = -90.32163111 energy(sigma->0) = -90.30521689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2633201E-02 (-0.7194531E-03) number of electron 49.9999903 magnetization augmentation part 2.0440455 magnetization Broyden mixing: rms(total) = 0.11833E-01 rms(broyden)= 0.11820E-01 rms(prec ) = 0.24769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 2.6640 2.6640 1.0572 1.1101 1.1101 1.0290 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2963.11106138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54088946 PAW double counting = 5778.20268227 -5716.76086703 entropy T*S EENTRO = 0.02444244 eigenvalues EBANDS = -567.88626857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29964299 eV energy without entropy = -90.32408543 energy(sigma->0) = -90.30779047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.2997994E-02 (-0.1132223E-03) number of electron 49.9999903 magnetization augmentation part 2.0432127 magnetization Broyden mixing: rms(total) = 0.77905E-02 rms(broyden)= 0.77898E-02 rms(prec ) = 0.15510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6518 3.6013 2.4852 1.9925 0.9384 1.0471 1.0471 1.0513 1.0513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2964.78483971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55536067 PAW double counting = 5760.75469334 -5699.30912637 entropy T*S EENTRO = 0.02440181 eigenvalues EBANDS = -566.23367056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30264098 eV energy without entropy = -90.32704279 energy(sigma->0) = -90.31077492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3197640E-02 (-0.1384679E-03) number of electron 49.9999903 magnetization augmentation part 2.0413953 magnetization Broyden mixing: rms(total) = 0.44483E-02 rms(broyden)= 0.44450E-02 rms(prec ) = 0.84785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8003 4.8496 2.7208 2.2578 1.1895 1.1185 1.1185 0.9438 1.0020 1.0020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.33790276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59079068 PAW double counting = 5773.78216098 -5712.33772050 entropy T*S EENTRO = 0.02440020 eigenvalues EBANDS = -564.71810705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30583862 eV energy without entropy = -90.33023882 energy(sigma->0) = -90.31397202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3175537E-02 (-0.4127085E-04) number of electron 49.9999903 magnetization augmentation part 2.0409365 magnetization Broyden mixing: rms(total) = 0.35920E-02 rms(broyden)= 0.35911E-02 rms(prec ) = 0.54464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7954 5.3625 2.7150 2.3284 1.4910 1.0309 1.0309 1.0675 1.0675 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.75775369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58820606 PAW double counting = 5773.03063460 -5711.58789649 entropy T*S EENTRO = 0.02434980 eigenvalues EBANDS = -564.29709426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30901416 eV energy without entropy = -90.33336396 energy(sigma->0) = -90.31713076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1431888E-02 (-0.3011179E-04) number of electron 49.9999903 magnetization augmentation part 2.0421205 magnetization Broyden mixing: rms(total) = 0.17222E-02 rms(broyden)= 0.17199E-02 rms(prec ) = 0.29556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 6.5500 3.0629 2.4937 1.8717 1.0115 1.0115 0.9255 1.0104 1.0104 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.75616334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57990573 PAW double counting = 5770.33915704 -5708.89351064 entropy T*S EENTRO = 0.02433577 eigenvalues EBANDS = -564.29471043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31044605 eV energy without entropy = -90.33478182 energy(sigma->0) = -90.31855797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.8498625E-03 (-0.8112285E-05) number of electron 49.9999903 magnetization augmentation part 2.0422557 magnetization Broyden mixing: rms(total) = 0.17439E-02 rms(broyden)= 0.17437E-02 rms(prec ) = 0.23129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9033 6.7253 3.1342 2.3453 2.3453 1.0335 1.0335 1.0342 1.0342 1.0988 1.0988 0.8914 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.77812759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57746468 PAW double counting = 5771.01404507 -5709.56804246 entropy T*S EENTRO = 0.02434805 eigenvalues EBANDS = -564.27152348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31129591 eV energy without entropy = -90.33564396 energy(sigma->0) = -90.31941193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3177968E-03 (-0.4405496E-05) number of electron 49.9999903 magnetization augmentation part 2.0421479 magnetization Broyden mixing: rms(total) = 0.94913E-03 rms(broyden)= 0.94873E-03 rms(prec ) = 0.12434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9891 7.1811 3.9082 2.6477 2.1637 1.7532 1.0460 1.0460 0.9267 0.9267 1.0661 1.0661 1.0636 1.0636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.74482367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57526920 PAW double counting = 5771.13236893 -5709.68580908 entropy T*S EENTRO = 0.02435490 eigenvalues EBANDS = -564.30351381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31161371 eV energy without entropy = -90.33596860 energy(sigma->0) = -90.31973201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1176293E-03 (-0.1699312E-05) number of electron 49.9999903 magnetization augmentation part 2.0418878 magnetization Broyden mixing: rms(total) = 0.32136E-03 rms(broyden)= 0.32076E-03 rms(prec ) = 0.47638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9657 7.3677 4.1288 2.7274 2.2996 1.8783 1.0454 1.0454 1.0351 1.0351 1.0897 1.0897 0.9815 0.8979 0.8979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.78576546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57818204 PAW double counting = 5773.01952706 -5711.57367517 entropy T*S EENTRO = 0.02435399 eigenvalues EBANDS = -564.26489362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31173134 eV energy without entropy = -90.33608532 energy(sigma->0) = -90.31984933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.5631962E-04 (-0.7597769E-06) number of electron 49.9999903 magnetization augmentation part 2.0417817 magnetization Broyden mixing: rms(total) = 0.35674E-03 rms(broyden)= 0.35663E-03 rms(prec ) = 0.45884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9819 7.7150 4.4253 2.6350 2.4843 1.6960 1.5123 1.0693 1.0693 1.0383 1.0383 1.0943 1.0943 0.9107 0.9733 0.9733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.78087083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57818234 PAW double counting = 5772.84048268 -5711.39481080 entropy T*S EENTRO = 0.02435313 eigenvalues EBANDS = -564.26966402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31178766 eV energy without entropy = -90.33614078 energy(sigma->0) = -90.31990536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.2548033E-04 (-0.2827692E-06) number of electron 49.9999903 magnetization augmentation part 2.0417781 magnetization Broyden mixing: rms(total) = 0.18860E-03 rms(broyden)= 0.18857E-03 rms(prec ) = 0.25150E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0247 7.8853 4.7613 2.7481 2.7481 2.0508 1.9109 1.0469 1.0469 1.0339 1.0339 1.1229 1.1229 0.9485 0.9485 0.9932 0.9932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.76559745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57739912 PAW double counting = 5772.16303931 -5710.71735096 entropy T*S EENTRO = 0.02435133 eigenvalues EBANDS = -564.28419431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31181314 eV energy without entropy = -90.33616447 energy(sigma->0) = -90.31993025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.8837644E-05 (-0.2747317E-06) number of electron 49.9999903 magnetization augmentation part 2.0417781 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 998.05538863 -Hartree energ DENC = -2966.75615846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57691100 PAW double counting = 5771.69399824 -5710.24820388 entropy T*S EENTRO = 0.02434993 eigenvalues EBANDS = -564.29325863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31182197 eV energy without entropy = -90.33617191 energy(sigma->0) = -90.31993862 -------------------------------------------------------------------------------------------------------- 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 -79.6608 2 -79.8529 3 -79.6582 4 -79.4965 5 -93.0811 6 -93.1488 7 -92.8817 8 -92.9492 9 -39.6548 10 -39.6679 11 -39.7750 12 -39.6809 13 -39.3722 14 -39.4886 15 -40.0055 16 -39.7632 17 -39.9377 18 -43.8559 E-fermi : -5.7314 XC(G=0): -2.6236 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2623 2.00000 2 -24.0066 2.00000 3 -23.7316 2.00000 4 -23.3757 2.00000 5 -14.0795 2.00000 6 -13.4864 2.00000 7 -12.4947 2.00000 8 -11.4787 2.00000 9 -10.6213 2.00000 10 -9.7982 2.00000 11 -9.7394 2.00000 12 -9.3126 2.00000 13 -8.8997 2.00000 14 -8.8323 2.00000 15 -8.5137 2.00000 16 -7.9727 2.00000 17 -7.9476 2.00000 18 -7.7546 2.00000 19 -7.1746 2.00000 20 -6.9756 2.00000 21 -6.7552 2.00000 22 -6.6393 2.00000 23 -6.3796 2.00005 24 -6.0227 2.05911 25 -5.8774 1.93978 26 -0.0936 0.00000 27 0.0703 0.00000 28 0.4145 0.00000 29 0.6504 0.00000 30 0.8507 0.00000 31 1.3124 0.00000 32 1.3989 0.00000 33 1.5138 0.00000 34 1.5664 0.00000 35 1.7677 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2628 2.00000 2 -24.0070 2.00000 3 -23.7322 2.00000 4 -23.3762 2.00000 5 -14.0797 2.00000 6 -13.4867 2.00000 7 -12.4953 2.00000 8 -11.4787 2.00000 9 -10.6217 2.00000 10 -9.7982 2.00000 11 -9.7389 2.00000 12 -9.3141 2.00000 13 -8.8998 2.00000 14 -8.8345 2.00000 15 -8.5139 2.00000 16 -7.9719 2.00000 17 -7.9488 2.00000 18 -7.7538 2.00000 19 -7.1761 2.00000 20 -6.9768 2.00000 21 -6.7551 2.00000 22 -6.6437 2.00000 23 -6.3801 2.00004 24 -6.0217 2.05951 25 -5.8814 1.95210 26 -0.0282 0.00000 27 0.2986 0.00000 28 0.4078 0.00000 29 0.5990 0.00000 30 0.8846 0.00000 31 0.9660 0.00000 32 1.2849 0.00000 33 1.4547 0.00000 34 1.5212 0.00000 35 1.6692 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3191.89228 -268.17916 91.44948 171.08206 773.79796 n-local 16.72345 16.51195 16.95886 0.34439 -1.20389 -0.16273 augment 7.67331 5.88587 8.07660 -0.59143 0.49277 0.42294 Kinetic 757.42376 713.89323 766.37625 -7.60628 7.09522 10.48969 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1754180 -1.3221382 -3.0697500 0.0747273 0.2158507 -0.5862622 in kB -3.4854054 -2.1182998 -4.9182839 0.1197264 0.3458311 -0.9392961 external PRESSURE = -3.5073297 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 ----------------------------------------------------------------------------------------------- -.584E+02 0.190E+03 0.816E+02 0.623E+02 -.208E+03 -.917E+02 -.377E+01 0.181E+02 0.100E+02 0.318E-05 0.137E-03 0.299E-03 -.804E+02 -.699E+02 -.138E+01 0.669E+02 0.686E+02 0.162E+02 0.137E+02 0.121E+01 -.148E+02 0.451E-03 0.126E-03 -.723E-04 0.826E+02 0.679E+02 -.154E+03 -.820E+02 -.721E+02 0.168E+03 -.604E+00 0.403E+01 -.134E+02 -.789E-04 -.314E-03 0.350E-03 0.165E+03 -.925E+02 0.105E+03 -.193E+03 0.737E+02 -.124E+03 0.287E+02 0.185E+02 0.185E+02 -.115E-03 -.401E-05 0.166E-03 0.939E+02 0.158E+03 -.753E+01 -.958E+02 -.160E+03 0.735E+01 0.196E+01 0.236E+01 0.232E+00 -.626E-03 -.419E-03 0.428E-03 -.167E+03 0.602E+02 0.560E+02 0.170E+03 -.608E+02 -.568E+02 -.363E+01 0.333E+00 0.927E+00 0.720E-03 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-.133E+02 -.684E+01 0.409E+02 0.150E+02 0.193E+01 -.150E+01 -.179E+01 0.543E-06 0.714E-04 0.198E-04 0.138E+01 -.179E+02 0.444E+02 -.209E+01 0.182E+02 -.471E+02 0.796E+00 -.316E+00 0.291E+01 -.798E-05 0.429E-04 -.319E-04 -.370E+02 -.252E+02 0.102E+01 0.399E+02 0.264E+02 -.577E+00 -.289E+01 -.115E+01 -.380E+00 -.405E-04 -.851E-06 0.101E-05 -.247E+02 -.890E+02 0.304E+02 0.291E+02 0.960E+02 -.326E+02 -.426E+01 -.689E+01 0.205E+01 -.455E-05 -.914E-05 0.416E-04 ----------------------------------------------------------------------------------------------- -.307E+02 -.319E+02 0.363E+00 0.391E-13 0.199E-12 0.142E-13 0.307E+02 0.319E+02 -.357E+00 0.195E-03 0.610E-03 0.152E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73890 2.37363 4.87507 0.181921 0.137383 -0.105976 5.43040 4.95734 4.87683 0.142887 -0.088010 0.024146 2.93316 3.62401 6.46448 -0.076580 -0.095245 -0.003188 2.13004 5.90286 5.18091 -0.082523 -0.295961 0.296534 3.29324 2.26076 5.64324 -0.012048 -0.027663 0.044245 5.97557 3.43114 4.63421 -0.137018 -0.309673 0.147511 2.53474 5.19865 6.63599 -0.159342 0.324970 0.057253 5.56471 6.51381 4.38730 -0.232593 0.329466 -0.327929 3.38900 1.15629 6.63476 -0.034395 -0.034416 -0.024219 2.25691 2.01678 4.60882 -0.081795 -0.066675 -0.024531 6.45945 3.29523 3.24499 0.062884 -0.060162 -0.184887 7.03171 3.13679 5.62992 0.132371 -0.002799 0.047576 1.34838 5.25483 7.52860 -0.044484 -0.060862 -0.029474 3.67984 5.93040 7.24880 0.020231 -0.016745 -0.015761 4.58226 7.25340 5.23572 0.107474 0.207617 -0.052484 5.17049 6.66755 2.94052 0.087754 -0.049838 0.211596 6.94168 7.05488 4.57489 -0.008972 -0.023050 0.063053 2.64038 6.69682 4.96556 0.134229 0.131664 -0.123466 ----------------------------------------------------------------------------------- total drift: -0.021664 -0.008025 0.007451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3118219732 eV energy without entropy= -90.3361719057 energy(sigma->0) = -90.31993862 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.236 2.979 0.005 4.220 3 1.233 2.988 0.004 4.225 4 1.246 2.941 0.011 4.198 5 0.672 0.961 0.313 1.947 6 0.674 0.965 0.309 1.948 7 0.673 0.961 0.300 1.934 8 0.687 0.980 0.208 1.875 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.18 15.76 1.16 26.10 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): 157.940 User time (sec): 157.136 System time (sec): 0.804 Elapsed time (sec): 158.153 Maximum memory used (kb): 887836. Average memory used (kb): N/A Minor page faults: 170446 Major page faults: 0 Voluntary context switches: 3880