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 07:42:18 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 0.472 0.225 0.494- 5 1.64 6 1.64 2 0.592 0.456 0.420- 6 1.64 8 1.64 3 0.314 0.350 0.675- 7 1.64 5 1.65 4 0.373 0.571 0.532- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.296 0.452- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.514 0.668- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.511 0.596 0.447- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.332 0.098 0.663- 5 1.48 10 0.220 0.214 0.478- 5 1.49 11 0.663 0.230 0.329- 6 1.48 12 0.710 0.282 0.564- 6 1.49 13 0.158 0.553 0.659- 7 1.48 14 0.366 0.569 0.789- 7 1.49 15 0.311 0.912 0.475- 18 0.74 16 0.472 0.653 0.316- 8 1.48 17 0.599 0.687 0.526- 8 1.49 18 0.271 0.849 0.467- 15 0.74 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) 0.472429790 0.224740710 0.493628030 0.592331570 0.455820120 0.420352610 0.313643700 0.349788280 0.674974920 0.372900000 0.570876240 0.531679180 0.331374890 0.218576710 0.576777140 0.613888150 0.296456560 0.452052180 0.300315780 0.513576730 0.667652220 0.511301700 0.596044420 0.447367530 0.332204560 0.097637400 0.662677000 0.219992050 0.213940960 0.478068040 0.663090940 0.230468380 0.328780050 0.710392430 0.282225370 0.564370640 0.157523960 0.553005350 0.658672520 0.366340950 0.568535680 0.788949270 0.310699120 0.911675180 0.475207620 0.471901330 0.653114740 0.316206740 0.598512110 0.686920850 0.526304620 0.271243210 0.849114180 0.467337410 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) 0.47242979 0.22474071 0.49362803 0.59233157 0.45582012 0.42035261 0.31364370 0.34978828 0.67497492 0.37290000 0.57087624 0.53167918 0.33137489 0.21857671 0.57677714 0.61388815 0.29645656 0.45205218 0.30031578 0.51357673 0.66765222 0.51130170 0.59604442 0.44736753 0.33220456 0.09763740 0.66267700 0.21999205 0.21394096 0.47806804 0.66309094 0.23046838 0.32878005 0.71039243 0.28222537 0.56437064 0.15752396 0.55300535 0.65867252 0.36634095 0.56853568 0.78894927 0.31069912 0.91167518 0.47520762 0.47190133 0.65311474 0.31620674 0.59851211 0.68692085 0.52630462 0.27124321 0.84911418 0.46733741 position of ions in cartesian coordinates (Angst): 4.72429790 2.24740710 4.93628030 5.92331570 4.55820120 4.20352610 3.13643700 3.49788280 6.74974920 3.72900000 5.70876240 5.31679180 3.31374890 2.18576710 5.76777140 6.13888150 2.96456560 4.52052180 3.00315780 5.13576730 6.67652220 5.11301700 5.96044420 4.47367530 3.32204560 0.97637400 6.62677000 2.19992050 2.13940960 4.78068040 6.63090940 2.30468380 3.28780050 7.10392430 2.82225370 5.64370640 1.57523960 5.53005350 6.58672520 3.66340950 5.68535680 7.88949270 3.10699120 9.11675180 4.75207620 4.71901330 6.53114740 3.16206740 5.98512110 6.86920850 5.26304620 2.71243210 8.49114180 4.67337410 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1347 Maximum index for augmentation-charges 4064 (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) : 0.3743949E+03 (-0.1428619E+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 = 1074.96374281 -Hartree energ DENC = -2865.39076600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10419956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00563780 eigenvalues EBANDS = -268.01269342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.39493875 eV energy without entropy = 374.38930095 energy(sigma->0) = 374.39305948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706728E+03 (-0.3582204E+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 = 1074.96374281 -Hartree energ DENC = -2865.39076600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10419956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00226773 eigenvalues EBANDS = -638.68211405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.72214805 eV energy without entropy = 3.71988032 energy(sigma->0) = 3.72139214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1005203E+03 (-0.1002020E+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 = 1074.96374281 -Hartree energ DENC = -2865.39076600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10419956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01477426 eigenvalues EBANDS = -739.21489877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79813013 eV energy without entropy = -96.81290440 energy(sigma->0) = -96.80305489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4501254E+01 (-0.4488750E+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 = 1074.96374281 -Hartree energ DENC = -2865.39076600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10419956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01745631 eigenvalues EBANDS = -743.71883474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29938406 eV energy without entropy = -101.31684037 energy(sigma->0) = -101.30520283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8682922E-01 (-0.8677958E-01) number of electron 49.9999966 magnetization augmentation part 2.7048671 magnetization Broyden mixing: rms(total) = 0.22787E+01 rms(broyden)= 0.22778E+01 rms(prec ) = 0.27821E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -2865.39076600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10419956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01711935 eigenvalues EBANDS = -743.80532701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.38621328 eV energy without entropy = -101.40333263 energy(sigma->0) = -101.39191973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8715618E+01 (-0.3098680E+01) number of electron 49.9999973 magnetization augmentation part 2.1365100 magnetization Broyden mixing: rms(total) = 0.11927E+01 rms(broyden)= 0.11923E+01 rms(prec ) = 0.13254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 1.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -2967.55404463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.96432624 PAW double counting = 3166.10350257 -3104.50536319 entropy T*S EENTRO = 0.01961431 eigenvalues EBANDS = -638.29752487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67059555 eV energy without entropy = -92.69020986 energy(sigma->0) = -92.67713365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8777656E+00 (-0.1736770E+00) number of electron 49.9999974 magnetization augmentation part 2.0502243 magnetization Broyden mixing: rms(total) = 0.47994E+00 rms(broyden)= 0.47988E+00 rms(prec ) = 0.58331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 1.1148 1.4465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -2994.21050535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17061617 PAW double counting = 4897.75710010 -4836.29092854 entropy T*S EENTRO = 0.01665256 eigenvalues EBANDS = -612.83465892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79282998 eV energy without entropy = -91.80948254 energy(sigma->0) = -91.79838083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3770912E+00 (-0.5450786E-01) number of electron 49.9999973 magnetization augmentation part 2.0685147 magnetization Broyden mixing: rms(total) = 0.16142E+00 rms(broyden)= 0.16141E+00 rms(prec ) = 0.21968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.1946 1.1135 1.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3009.83787957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48345274 PAW double counting = 5678.10878188 -5616.65708535 entropy T*S EENTRO = 0.01459803 eigenvalues EBANDS = -598.12650054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41573880 eV energy without entropy = -91.43033684 energy(sigma->0) = -91.42060481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7944675E-01 (-0.1331321E-01) number of electron 49.9999973 magnetization augmentation part 2.0714228 magnetization Broyden mixing: rms(total) = 0.42021E-01 rms(broyden)= 0.42000E-01 rms(prec ) = 0.84286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5904 2.4466 1.1018 1.1018 1.7115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3025.39012826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47981553 PAW double counting = 5978.80502928 -5917.40550481 entropy T*S EENTRO = 0.01447162 eigenvalues EBANDS = -583.43886942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33629205 eV energy without entropy = -91.35076367 energy(sigma->0) = -91.34111593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.7748374E-02 (-0.4667668E-02) number of electron 49.9999973 magnetization augmentation part 2.0602566 magnetization Broyden mixing: rms(total) = 0.30820E-01 rms(broyden)= 0.30808E-01 rms(prec ) = 0.52878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 2.5145 2.5145 0.9566 1.1748 1.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3035.44290817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87776046 PAW double counting = 5992.90510068 -5931.52209751 entropy T*S EENTRO = 0.01495177 eigenvalues EBANDS = -573.76024491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32854368 eV energy without entropy = -91.34349545 energy(sigma->0) = -91.33352760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4985010E-02 (-0.1570390E-02) number of electron 49.9999973 magnetization augmentation part 2.0686112 magnetization Broyden mixing: rms(total) = 0.15946E-01 rms(broyden)= 0.15937E-01 rms(prec ) = 0.30206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6831 2.8495 1.9983 1.9983 0.9423 1.1551 1.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3036.36846577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76567019 PAW double counting = 5906.73770478 -5845.30421004 entropy T*S EENTRO = 0.01491030 eigenvalues EBANDS = -572.77803216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33352869 eV energy without entropy = -91.34843899 energy(sigma->0) = -91.33849879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2761365E-02 (-0.2969368E-03) number of electron 49.9999973 magnetization augmentation part 2.0685707 magnetization Broyden mixing: rms(total) = 0.11447E-01 rms(broyden)= 0.11447E-01 rms(prec ) = 0.19260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8176 3.7435 2.4834 2.1900 1.1709 1.1709 0.9316 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3039.38530572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87477441 PAW double counting = 5931.11475166 -5869.68127245 entropy T*S EENTRO = 0.01490736 eigenvalues EBANDS = -569.87303932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33629005 eV energy without entropy = -91.35119741 energy(sigma->0) = -91.34125917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3707837E-02 (-0.2864943E-03) number of electron 49.9999973 magnetization augmentation part 2.0644070 magnetization Broyden mixing: rms(total) = 0.57956E-02 rms(broyden)= 0.57891E-02 rms(prec ) = 0.96006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8596 4.3433 2.4998 2.2382 1.5043 0.9678 1.0242 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.31545825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90812190 PAW double counting = 5937.38674715 -5875.95799422 entropy T*S EENTRO = 0.01500942 eigenvalues EBANDS = -567.97531790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33999789 eV energy without entropy = -91.35500732 energy(sigma->0) = -91.34500103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3178183E-02 (-0.9468508E-04) number of electron 49.9999973 magnetization augmentation part 2.0663440 magnetization Broyden mixing: rms(total) = 0.28180E-02 rms(broyden)= 0.28151E-02 rms(prec ) = 0.49485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9657 5.7024 2.7145 2.3346 1.7396 1.0999 1.0999 0.9295 1.0356 1.0356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.40592942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88725377 PAW double counting = 5933.59213997 -5872.15908112 entropy T*S EENTRO = 0.01503480 eigenvalues EBANDS = -567.87148809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34317607 eV energy without entropy = -91.35821088 energy(sigma->0) = -91.34818768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1303256E-02 (-0.1750637E-04) number of electron 49.9999973 magnetization augmentation part 2.0658438 magnetization Broyden mixing: rms(total) = 0.18215E-02 rms(broyden)= 0.18211E-02 rms(prec ) = 0.31596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9504 6.0908 2.7694 2.1293 2.1293 0.9516 0.9516 1.1543 1.1543 1.0866 1.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.66917471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89508942 PAW double counting = 5936.51662108 -5875.08643250 entropy T*S EENTRO = 0.01503620 eigenvalues EBANDS = -567.61451282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34447933 eV energy without entropy = -91.35951553 energy(sigma->0) = -91.34949140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.1071748E-02 (-0.1423032E-04) number of electron 49.9999973 magnetization augmentation part 2.0661072 magnetization Broyden mixing: rms(total) = 0.10114E-02 rms(broyden)= 0.10102E-02 rms(prec ) = 0.17813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0476 6.9120 3.3396 2.5825 1.9760 1.4235 1.1619 1.1619 0.9428 0.9428 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.58046406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88651024 PAW double counting = 5932.72603046 -5871.29424038 entropy T*S EENTRO = 0.01500661 eigenvalues EBANDS = -567.69728795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34555108 eV energy without entropy = -91.36055768 energy(sigma->0) = -91.35055328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4254610E-03 (-0.3572098E-05) number of electron 49.9999973 magnetization augmentation part 2.0659958 magnetization Broyden mixing: rms(total) = 0.10145E-02 rms(broyden)= 0.10144E-02 rms(prec ) = 0.13755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0441 7.1514 3.5322 2.5785 2.1445 1.7869 1.1488 1.1488 0.9651 0.9651 0.9256 1.0911 1.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.62374876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88907247 PAW double counting = 5934.35713211 -5872.92600238 entropy T*S EENTRO = 0.01501211 eigenvalues EBANDS = -567.65633611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34597654 eV energy without entropy = -91.36098865 energy(sigma->0) = -91.35098058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1814467E-03 (-0.2576155E-05) number of electron 49.9999973 magnetization augmentation part 2.0659403 magnetization Broyden mixing: rms(total) = 0.40432E-03 rms(broyden)= 0.40371E-03 rms(prec ) = 0.56708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1141 7.4783 4.3096 2.5734 2.5734 1.7738 1.1362 1.1362 1.1604 1.1604 1.2681 0.9757 0.9757 0.9619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.58613268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88730838 PAW double counting = 5933.04420099 -5871.61282774 entropy T*S EENTRO = 0.01502642 eigenvalues EBANDS = -567.69262737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34615799 eV energy without entropy = -91.36118441 energy(sigma->0) = -91.35116679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.8030776E-04 (-0.8655928E-06) number of electron 49.9999973 magnetization augmentation part 2.0659209 magnetization Broyden mixing: rms(total) = 0.32342E-03 rms(broyden)= 0.32332E-03 rms(prec ) = 0.42351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0960 7.7248 4.4806 2.6561 2.4864 1.9036 1.5807 1.1397 1.1397 1.1525 1.1525 0.9563 0.9563 1.0072 1.0072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.57221682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88676206 PAW double counting = 5933.11705110 -5871.68569179 entropy T*S EENTRO = 0.01502502 eigenvalues EBANDS = -567.70606187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34623829 eV energy without entropy = -91.36126331 energy(sigma->0) = -91.35124663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2078439E-04 (-0.2884932E-06) number of electron 49.9999973 magnetization augmentation part 2.0658579 magnetization Broyden mixing: rms(total) = 0.15737E-03 rms(broyden)= 0.15726E-03 rms(prec ) = 0.21577E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0869 7.7952 4.6791 2.6123 2.6123 1.9332 1.5191 1.5191 1.1797 1.1797 1.1699 1.1699 1.0736 0.9370 0.9616 0.9616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.58803430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88777031 PAW double counting = 5933.68579381 -5872.25465669 entropy T*S EENTRO = 0.01502249 eigenvalues EBANDS = -567.69104872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34625908 eV energy without entropy = -91.36128157 energy(sigma->0) = -91.35126658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1171847E-04 (-0.2179451E-06) number of electron 49.9999973 magnetization augmentation part 2.0658304 magnetization Broyden mixing: rms(total) = 0.15569E-03 rms(broyden)= 0.15557E-03 rms(prec ) = 0.20120E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0945 7.9693 5.0636 3.0775 2.6471 2.1048 1.9064 1.1738 1.1738 1.1850 1.1850 1.1843 1.1843 0.9402 0.9402 0.9032 0.8739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.58930601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88785222 PAW double counting = 5933.52089652 -5872.08978432 entropy T*S EENTRO = 0.01501910 eigenvalues EBANDS = -567.68984231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34627080 eV energy without entropy = -91.36128990 energy(sigma->0) = -91.35127716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2020913E-05 (-0.6287256E-07) number of electron 49.9999973 magnetization augmentation part 2.0658304 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.96374281 -Hartree energ DENC = -3041.58682340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88768854 PAW double counting = 5933.46419562 -5872.03304664 entropy T*S EENTRO = 0.01501944 eigenvalues EBANDS = -567.69220038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34627282 eV energy without entropy = -91.36129225 energy(sigma->0) = -91.35127930 -------------------------------------------------------------------------------------------------------- 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 -79.7319 2 -79.7343 3 -79.7239 4 -79.7560 5 -93.1468 6 -93.1447 7 -93.1662 8 -93.1478 9 -39.6909 10 -39.6446 11 -39.6786 12 -39.6494 13 -39.7128 14 -39.7255 15 -40.4928 16 -39.6811 17 -39.6731 18 -40.4892 E-fermi : -5.7077 XC(G=0): -2.5994 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3459 2.00000 2 -23.8232 2.00000 3 -23.8099 2.00000 4 -23.2699 2.00000 5 -14.3317 2.00000 6 -13.1528 2.00000 7 -13.0497 2.00000 8 -11.1234 2.00000 9 -10.2688 2.00000 10 -9.6156 2.00000 11 -9.3439 2.00000 12 -9.2185 2.00000 13 -9.1865 2.00000 14 -9.0842 2.00000 15 -8.7804 2.00000 16 -8.6315 2.00000 17 -8.1723 2.00000 18 -7.6324 2.00000 19 -7.5687 2.00000 20 -7.2618 2.00000 21 -7.0540 2.00000 22 -6.8928 2.00000 23 -6.1846 2.00382 24 -6.1588 2.00643 25 -5.8702 1.98633 26 0.1658 0.00000 27 0.4021 0.00000 28 0.5408 0.00000 29 0.5591 0.00000 30 0.7353 0.00000 31 1.3113 0.00000 32 1.3896 0.00000 33 1.5185 0.00000 34 1.5962 0.00000 35 1.7057 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3464 2.00000 2 -23.8238 2.00000 3 -23.8103 2.00000 4 -23.2704 2.00000 5 -14.3319 2.00000 6 -13.1532 2.00000 7 -13.0499 2.00000 8 -11.1239 2.00000 9 -10.2671 2.00000 10 -9.6176 2.00000 11 -9.3435 2.00000 12 -9.2200 2.00000 13 -9.1872 2.00000 14 -9.0845 2.00000 15 -8.7805 2.00000 16 -8.6319 2.00000 17 -8.1732 2.00000 18 -7.6339 2.00000 19 -7.5691 2.00000 20 -7.2624 2.00000 21 -7.0545 2.00000 22 -6.8937 2.00000 23 -6.1854 2.00375 24 -6.1577 2.00656 25 -5.8756 1.99908 26 0.2947 0.00000 27 0.3617 0.00000 28 0.5046 0.00000 29 0.7204 0.00000 30 0.7331 0.00000 31 0.9993 0.00000 32 1.3724 0.00000 33 1.5864 0.00000 34 1.6661 0.00000 35 1.7137 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3462728173 eV energy without entropy= -91.3612922536 energy(sigma->0) = -91.35127930 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.220 2 1.234 2.979 0.005 4.218 3 1.238 2.968 0.005 4.212 4 1.236 2.977 0.005 4.217 5 0.672 0.957 0.307 1.936 6 0.671 0.958 0.311 1.940 7 0.674 0.958 0.305 1.937 8 0.673 0.958 0.309 1.940 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 157.786 User time (sec): 156.823 System time (sec): 0.964 Elapsed time (sec): 157.959 Maximum memory used (kb): 889424. Average memory used (kb): N/A Minor page faults: 156778 Major page faults: 0 Voluntary context switches: 3408