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 06:14:47 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 0.471 0.226 0.493- 5 1.64 6 1.65 2 0.592 0.457 0.415- 6 1.64 8 1.65 3 0.313 0.349 0.678- 7 1.65 5 1.65 4 0.376 0.569 0.536- 8 1.64 7 1.65 5 0.330 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.298 0.451- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.512 0.597 0.449- 16 1.49 17 1.50 4 1.64 2 1.65 9 0.332 0.097 0.661- 5 1.49 10 0.219 0.218 0.478- 5 1.49 11 0.663 0.230 0.328- 6 1.49 12 0.709 0.287 0.564- 6 1.49 13 0.157 0.552 0.660- 7 1.49 14 0.365 0.569 0.793- 7 1.49 15 0.312 0.904 0.474- 18 0.74 16 0.471 0.657 0.319- 8 1.49 17 0.602 0.686 0.528- 8 1.50 18 0.271 0.844 0.457- 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) 0.471464380 0.226293720 0.493193410 0.592494530 0.456988860 0.415198410 0.313241330 0.348613870 0.677694030 0.375577250 0.569293400 0.536047920 0.330270680 0.219317920 0.576606930 0.613375370 0.297868740 0.450756630 0.300058600 0.512725660 0.671112490 0.512349330 0.596762290 0.449069000 0.331514020 0.096591850 0.660630110 0.218523870 0.218450030 0.477542970 0.663494580 0.230406990 0.328091600 0.709476660 0.287185360 0.564273800 0.157031100 0.552158900 0.660050360 0.365274610 0.568529790 0.792728620 0.311652670 0.903971270 0.473718860 0.470928700 0.657047970 0.318954720 0.602434090 0.686429280 0.528235000 0.270924460 0.843881960 0.457152880 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) 0.47146438 0.22629372 0.49319341 0.59249453 0.45698886 0.41519841 0.31324133 0.34861387 0.67769403 0.37557725 0.56929340 0.53604792 0.33027068 0.21931792 0.57660693 0.61337537 0.29786874 0.45075663 0.30005860 0.51272566 0.67111249 0.51234933 0.59676229 0.44906900 0.33151402 0.09659185 0.66063011 0.21852387 0.21845003 0.47754297 0.66349458 0.23040699 0.32809160 0.70947666 0.28718536 0.56427380 0.15703110 0.55215890 0.66005036 0.36527461 0.56852979 0.79272862 0.31165267 0.90397127 0.47371886 0.47092870 0.65704797 0.31895472 0.60243409 0.68642928 0.52823500 0.27092446 0.84388196 0.45715288 position of ions in cartesian coordinates (Angst): 4.71464380 2.26293720 4.93193410 5.92494530 4.56988860 4.15198410 3.13241330 3.48613870 6.77694030 3.75577250 5.69293400 5.36047920 3.30270680 2.19317920 5.76606930 6.13375370 2.97868740 4.50756630 3.00058600 5.12725660 6.71112490 5.12349330 5.96762290 4.49069000 3.31514020 0.96591850 6.60630110 2.18523870 2.18450030 4.77542970 6.63494580 2.30406990 3.28091600 7.09476660 2.87185360 5.64273800 1.57031100 5.52158900 6.60050360 3.65274610 5.68529790 7.92728620 3.11652670 9.03971270 4.73718860 4.70928700 6.57047970 3.18954720 6.02434090 6.86429280 5.28235000 2.70924460 8.43881960 4.57152880 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4060 (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) : 0.3731031E+03 (-0.1427687E+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 = 1063.25987239 -Hartree energ DENC = -2855.62462247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00408352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00738885 eigenvalues EBANDS = -267.26847961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.10306067 eV energy without entropy = 373.09567182 energy(sigma->0) = 373.10059772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3696432E+03 (-0.3572485E+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 = 1063.25987239 -Hartree energ DENC = -2855.62462247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00408352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00245682 eigenvalues EBANDS = -636.90672978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.45987847 eV energy without entropy = 3.45742165 energy(sigma->0) = 3.45905953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1000846E+03 (-0.9977305E+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 = 1063.25987239 -Hartree energ DENC = -2855.62462247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00408352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01457414 eigenvalues EBANDS = -737.00349058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.62476501 eV energy without entropy = -96.63933915 energy(sigma->0) = -96.62962306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4597575E+01 (-0.4584231E+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 = 1063.25987239 -Hartree energ DENC = -2855.62462247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00408352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01688424 eigenvalues EBANDS = -741.60337585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22234018 eV energy without entropy = -101.23922442 energy(sigma->0) = -101.22796826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9050260E-01 (-0.9044589E-01) number of electron 49.9999920 magnetization augmentation part 2.7020489 magnetization Broyden mixing: rms(total) = 0.22631E+01 rms(broyden)= 0.22622E+01 rms(prec ) = 0.27673E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -2855.62462247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00408352 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01658712 eigenvalues EBANDS = -741.69358132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31284277 eV energy without entropy = -101.32942989 energy(sigma->0) = -101.31837181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8667093E+01 (-0.3107003E+01) number of electron 49.9999935 magnetization augmentation part 2.1320281 magnetization Broyden mixing: rms(total) = 0.11836E+01 rms(broyden)= 0.11832E+01 rms(prec ) = 0.13159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 1.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -2957.51598981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.84253660 PAW double counting = 3144.48167233 -3082.86837929 entropy T*S EENTRO = 0.01891879 eigenvalues EBANDS = -636.49953241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64575020 eV energy without entropy = -92.66466899 energy(sigma->0) = -92.65205647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8582462E+00 (-0.1728560E+00) number of electron 49.9999937 magnetization augmentation part 2.0468601 magnetization Broyden mixing: rms(total) = 0.47827E+00 rms(broyden)= 0.47820E+00 rms(prec ) = 0.58181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1156 1.4360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -2983.65033402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.00905020 PAW double counting = 4835.44937167 -4773.95611129 entropy T*S EENTRO = 0.01622439 eigenvalues EBANDS = -611.55072850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78750397 eV energy without entropy = -91.80372836 energy(sigma->0) = -91.79291210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3742100E+00 (-0.5368856E-01) number of electron 49.9999936 magnetization augmentation part 2.0651342 magnetization Broyden mixing: rms(total) = 0.16201E+00 rms(broyden)= 0.16200E+00 rms(prec ) = 0.22051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1963 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -2999.18398845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.31249810 PAW double counting = 5594.42797684 -5532.94600019 entropy T*S EENTRO = 0.01429525 eigenvalues EBANDS = -596.93309908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41329394 eV energy without entropy = -91.42758919 energy(sigma->0) = -91.41805903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8034329E-01 (-0.1324482E-01) number of electron 49.9999936 magnetization augmentation part 2.0676141 magnetization Broyden mixing: rms(total) = 0.41923E-01 rms(broyden)= 0.41902E-01 rms(prec ) = 0.84056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5887 2.4461 1.0977 1.0977 1.7133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3014.80473660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31384242 PAW double counting = 5890.89448055 -5829.46425340 entropy T*S EENTRO = 0.01414652 eigenvalues EBANDS = -582.18145373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33295066 eV energy without entropy = -91.34709718 energy(sigma->0) = -91.33766616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7743221E-02 (-0.4560792E-02) number of electron 49.9999936 magnetization augmentation part 2.0567742 magnetization Broyden mixing: rms(total) = 0.30339E-01 rms(broyden)= 0.30327E-01 rms(prec ) = 0.52409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6660 2.5117 2.5117 0.9591 1.1738 1.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3024.72771290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70552807 PAW double counting = 5901.79938754 -5840.38467607 entropy T*S EENTRO = 0.01454787 eigenvalues EBANDS = -572.62730553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32520744 eV energy without entropy = -91.33975531 energy(sigma->0) = -91.33005673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4980757E-02 (-0.1490182E-02) number of electron 49.9999936 magnetization augmentation part 2.0648787 magnetization Broyden mixing: rms(total) = 0.15654E-01 rms(broyden)= 0.15645E-01 rms(prec ) = 0.29967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6734 2.8261 1.9758 1.9758 0.9481 1.1571 1.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3025.69696091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59815482 PAW double counting = 5818.23443992 -5756.77020472 entropy T*S EENTRO = 0.01451897 eigenvalues EBANDS = -571.60515987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33018819 eV energy without entropy = -91.34470716 energy(sigma->0) = -91.33502785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2705984E-02 (-0.2878997E-03) number of electron 49.9999936 magnetization augmentation part 2.0646753 magnetization Broyden mixing: rms(total) = 0.10857E-01 rms(broyden)= 0.10856E-01 rms(prec ) = 0.18896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7981 3.6697 2.4830 2.1467 1.1644 1.1644 0.9403 1.0185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3028.66854752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70681891 PAW double counting = 5841.74449819 -5780.28061594 entropy T*S EENTRO = 0.01451232 eigenvalues EBANDS = -568.74458372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33289418 eV energy without entropy = -91.34740649 energy(sigma->0) = -91.33773162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3579074E-02 (-0.2289471E-03) number of electron 49.9999936 magnetization augmentation part 2.0612498 magnetization Broyden mixing: rms(total) = 0.50139E-02 rms(broyden)= 0.50084E-02 rms(prec ) = 0.91037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8311 4.1257 2.4442 2.2662 1.4580 0.9556 1.0756 1.1617 1.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.47885842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73362960 PAW double counting = 5844.80576608 -5783.34476505 entropy T*S EENTRO = 0.01458937 eigenvalues EBANDS = -566.96185842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33647325 eV energy without entropy = -91.35106262 energy(sigma->0) = -91.34133637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3385418E-02 (-0.9641970E-04) number of electron 49.9999936 magnetization augmentation part 2.0630545 magnetization Broyden mixing: rms(total) = 0.35776E-02 rms(broyden)= 0.35749E-02 rms(prec ) = 0.57106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9395 5.5964 2.6944 2.3305 1.6844 1.0810 1.0810 0.9241 1.0317 1.0317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.67245327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71705371 PAW double counting = 5843.35270593 -5781.88848599 entropy T*S EENTRO = 0.01463730 eigenvalues EBANDS = -566.75833992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33985867 eV energy without entropy = -91.35449597 energy(sigma->0) = -91.34473777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1079983E-02 (-0.2400426E-04) number of electron 49.9999936 magnetization augmentation part 2.0620714 magnetization Broyden mixing: rms(total) = 0.25427E-02 rms(broyden)= 0.25417E-02 rms(prec ) = 0.39213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8819 5.8550 2.7284 2.1481 1.9673 1.1387 1.1387 0.9463 0.9463 0.9750 0.9750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.98109333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72787434 PAW double counting = 5847.72302629 -5786.26241680 entropy T*S EENTRO = 0.01463775 eigenvalues EBANDS = -566.45799050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34093865 eV energy without entropy = -91.35557641 energy(sigma->0) = -91.34581790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8782636E-03 (-0.1599792E-04) number of electron 49.9999936 magnetization augmentation part 2.0623668 magnetization Broyden mixing: rms(total) = 0.10447E-02 rms(broyden)= 0.10426E-02 rms(prec ) = 0.20886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0010 6.7895 3.1863 2.5376 1.9905 1.2673 1.1664 1.1664 0.9467 0.9467 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.89351897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71927485 PAW double counting = 5843.69961920 -5782.23702049 entropy T*S EENTRO = 0.01460806 eigenvalues EBANDS = -566.53980315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34181692 eV energy without entropy = -91.35642497 energy(sigma->0) = -91.34668627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.7000719E-03 (-0.6738691E-05) number of electron 49.9999936 magnetization augmentation part 2.0623392 magnetization Broyden mixing: rms(total) = 0.13642E-02 rms(broyden)= 0.13641E-02 rms(prec ) = 0.18006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9920 6.9835 3.4641 2.5778 2.0557 1.7812 0.9857 0.9857 1.1462 1.1462 0.9357 0.9357 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.91236364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71945963 PAW double counting = 5844.17894719 -5782.71665995 entropy T*S EENTRO = 0.01460806 eigenvalues EBANDS = -566.52153186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34251699 eV energy without entropy = -91.35712504 energy(sigma->0) = -91.34738634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2058398E-03 (-0.2059448E-05) number of electron 49.9999936 magnetization augmentation part 2.0623433 magnetization Broyden mixing: rms(total) = 0.66850E-03 rms(broyden)= 0.66829E-03 rms(prec ) = 0.88768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1047 7.4002 4.2574 2.6293 2.6293 1.8081 1.0615 1.0615 1.1660 1.1660 1.3094 0.9784 0.9470 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.88143192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71801380 PAW double counting = 5843.13524501 -5781.67269456 entropy T*S EENTRO = 0.01461952 eigenvalues EBANDS = -566.55149827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34272283 eV energy without entropy = -91.35734235 energy(sigma->0) = -91.34759600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 551 total energy-change (2. order) :-0.1261976E-03 (-0.3267899E-05) number of electron 49.9999936 magnetization augmentation part 2.0622219 magnetization Broyden mixing: rms(total) = 0.68786E-03 rms(broyden)= 0.68718E-03 rms(prec ) = 0.87395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0711 7.6610 4.4707 2.5657 2.5657 1.7302 1.7302 1.0956 1.0956 1.1605 1.1605 0.9714 0.9714 0.9086 0.9086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.86584954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71756707 PAW double counting = 5843.10274708 -5781.64039524 entropy T*S EENTRO = 0.01463002 eigenvalues EBANDS = -566.56657199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34284902 eV energy without entropy = -91.35747905 energy(sigma->0) = -91.34772570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1252590E-04 (-0.3123269E-06) number of electron 49.9999936 magnetization augmentation part 2.0622272 magnetization Broyden mixing: rms(total) = 0.33214E-03 rms(broyden)= 0.33209E-03 rms(prec ) = 0.42354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0392 7.7374 4.5841 2.6232 2.6232 1.9054 1.1848 1.1848 1.1943 1.1943 1.1953 1.1953 1.1695 0.9378 0.9378 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.87329513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71801476 PAW double counting = 5843.41466056 -5781.95233213 entropy T*S EENTRO = 0.01462180 eigenvalues EBANDS = -566.55955500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34286155 eV energy without entropy = -91.35748335 energy(sigma->0) = -91.34773548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.1327923E-04 (-0.7375371E-06) number of electron 49.9999936 magnetization augmentation part 2.0621867 magnetization Broyden mixing: rms(total) = 0.25050E-03 rms(broyden)= 0.24996E-03 rms(prec ) = 0.32099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0279 7.8991 4.7631 2.8329 2.5050 1.8921 1.2089 1.2089 1.5338 1.2501 1.2501 1.1904 1.1904 0.9601 0.9601 0.9004 0.9004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.88009292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71844613 PAW double counting = 5843.42693281 -5781.96469967 entropy T*S EENTRO = 0.01461763 eigenvalues EBANDS = -566.55310239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34287483 eV energy without entropy = -91.35749246 energy(sigma->0) = -91.34774737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4765905E-05 (-0.9821833E-07) number of electron 49.9999936 magnetization augmentation part 2.0621867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1063.25987239 -Hartree energ DENC = -3030.87998577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71842362 PAW double counting = 5843.43328506 -5781.97107654 entropy T*S EENTRO = 0.01462025 eigenvalues EBANDS = -566.55316980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34287960 eV energy without entropy = -91.35749985 energy(sigma->0) = -91.34775301 -------------------------------------------------------------------------------------------------------- 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 -79.7157 2 -79.7009 3 -79.7127 4 -79.7405 5 -93.1655 6 -93.1621 7 -93.1952 8 -93.1738 9 -39.6970 10 -39.6403 11 -39.6727 12 -39.6441 13 -39.7292 14 -39.7402 15 -40.4859 16 -39.6310 17 -39.6415 18 -40.4844 E-fermi : -5.6988 XC(G=0): -2.6059 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3048 2.00000 2 -23.7891 2.00000 3 -23.7680 2.00000 4 -23.2379 2.00000 5 -14.2963 2.00000 6 -13.1461 2.00000 7 -12.9981 2.00000 8 -11.0891 2.00000 9 -10.2516 2.00000 10 -9.5931 2.00000 11 -9.3481 2.00000 12 -9.1886 2.00000 13 -9.1682 2.00000 14 -9.0610 2.00000 15 -8.7619 2.00000 16 -8.5885 2.00000 17 -8.1441 2.00000 18 -7.6400 2.00000 19 -7.5583 2.00000 20 -7.2271 2.00000 21 -7.0260 2.00000 22 -6.8749 2.00000 23 -6.1832 2.00326 24 -6.1559 2.00572 25 -5.8621 1.98826 26 0.1624 0.00000 27 0.4008 0.00000 28 0.5195 0.00000 29 0.5534 0.00000 30 0.7129 0.00000 31 1.2954 0.00000 32 1.3831 0.00000 33 1.4936 0.00000 34 1.6147 0.00000 35 1.6660 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3053 2.00000 2 -23.7896 2.00000 3 -23.7684 2.00000 4 -23.2384 2.00000 5 -14.2965 2.00000 6 -13.1465 2.00000 7 -12.9983 2.00000 8 -11.0897 2.00000 9 -10.2498 2.00000 10 -9.5953 2.00000 11 -9.3478 2.00000 12 -9.1902 2.00000 13 -9.1688 2.00000 14 -9.0611 2.00000 15 -8.7621 2.00000 16 -8.5888 2.00000 17 -8.1450 2.00000 18 -7.6414 2.00000 19 -7.5586 2.00000 20 -7.2277 2.00000 21 -7.0266 2.00000 22 -6.8759 2.00000 23 -6.1832 2.00326 24 -6.1557 2.00575 25 -5.8677 2.00096 26 0.2900 0.00000 27 0.3614 0.00000 28 0.5037 0.00000 29 0.6970 0.00000 30 0.7116 0.00000 31 0.9910 0.00000 32 1.3486 0.00000 33 1.5728 0.00000 34 1.6526 0.00000 35 1.6999 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -91.3428795956 eV energy without entropy= -91.3574998494 energy(sigma->0) = -91.34775301 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.979 0.004 4.216 2 1.236 2.973 0.005 4.213 3 1.238 2.966 0.005 4.209 4 1.235 2.975 0.005 4.214 5 0.672 0.952 0.304 1.927 6 0.671 0.951 0.305 1.927 7 0.673 0.953 0.302 1.928 8 0.671 0.948 0.304 1.923 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.70 1.23 26.10 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 158.174 User time (sec): 157.370 System time (sec): 0.804 Elapsed time (sec): 158.312 Maximum memory used (kb): 889964. Average memory used (kb): N/A Minor page faults: 157469 Major page faults: 0 Voluntary context switches: 2341