vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:55:10 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 0.473 0.213 0.495- 6 1.64 5 1.65 2 0.571 0.450 0.408- 8 1.64 6 1.65 3 0.323 0.351 0.673- 5 1.64 7 1.65 4 0.374 0.581 0.541- 7 1.64 8 1.65 5 0.333 0.215 0.582- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.607 0.294 0.446- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.301 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.334 0.098 0.674- 5 1.49 10 0.219 0.210 0.486- 5 1.49 11 0.659 0.228 0.324- 6 1.49 12 0.707 0.293 0.557- 6 1.49 13 0.156 0.545 0.660- 7 1.49 14 0.360 0.567 0.797- 7 1.49 15 0.314 0.918 0.436- 18 0.75 16 0.477 0.672 0.329- 8 1.48 17 0.615 0.668 0.533- 8 1.49 18 0.277 0.860 0.464- 15 0.75 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) 0.472670330 0.213125220 0.494669150 0.570586160 0.450363890 0.408448470 0.322806720 0.350634860 0.673415190 0.374454790 0.580785650 0.541243720 0.333189850 0.214766090 0.581929830 0.606727920 0.294253850 0.446496950 0.300656910 0.514013600 0.671373100 0.512184770 0.596924000 0.452489340 0.334188880 0.098193240 0.673935920 0.219030590 0.209723970 0.486319240 0.658717270 0.228399570 0.323901730 0.706741050 0.292513270 0.557106150 0.155650320 0.544933460 0.659801390 0.359731110 0.567117680 0.797206090 0.313810200 0.917821420 0.435802530 0.476761350 0.671565480 0.329134490 0.615087140 0.667881450 0.533492910 0.277090810 0.859501230 0.464291460 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) 0.47267033 0.21312522 0.49466915 0.57058616 0.45036389 0.40844847 0.32280672 0.35063486 0.67341519 0.37445479 0.58078565 0.54124372 0.33318985 0.21476609 0.58192983 0.60672792 0.29425385 0.44649695 0.30065691 0.51401360 0.67137310 0.51218477 0.59692400 0.45248934 0.33418888 0.09819324 0.67393592 0.21903059 0.20972397 0.48631924 0.65871727 0.22839957 0.32390173 0.70674105 0.29251327 0.55710615 0.15565032 0.54493346 0.65980139 0.35973111 0.56711768 0.79720609 0.31381020 0.91782142 0.43580253 0.47676135 0.67156548 0.32913449 0.61508714 0.66788145 0.53349291 0.27709081 0.85950123 0.46429146 position of ions in cartesian coordinates (Angst): 4.72670330 2.13125220 4.94669150 5.70586160 4.50363890 4.08448470 3.22806720 3.50634860 6.73415190 3.74454790 5.80785650 5.41243720 3.33189850 2.14766090 5.81929830 6.06727920 2.94253850 4.46496950 3.00656910 5.14013600 6.71373100 5.12184770 5.96924000 4.52489340 3.34188880 0.98193240 6.73935920 2.19030590 2.09723970 4.86319240 6.58717270 2.28399570 3.23901730 7.06741050 2.92513270 5.57106150 1.55650320 5.44933460 6.59801390 3.59731110 5.67117680 7.97206090 3.13810200 9.17821420 4.35802530 4.76761350 6.71565480 3.29134490 6.15087140 6.67881450 5.33492910 2.77090810 8.59501230 4.64291460 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1351 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3741989E+03 (-0.1428227E+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 = 1068.79345319 -Hartree energ DENC = -2859.91518564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05607996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02023080 eigenvalues EBANDS = -267.48051905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.19887725 eV energy without entropy = 374.17864645 energy(sigma->0) = 374.19213365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708840E+03 (-0.3582114E+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 = 1068.79345319 -Hartree energ DENC = -2859.91518564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05607996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145293 eigenvalues EBANDS = -638.34576828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.31485015 eV energy without entropy = 3.31339722 energy(sigma->0) = 3.31436584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1001807E+03 (-0.9985640E+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 = 1068.79345319 -Hartree energ DENC = -2859.91518564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05607996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01432064 eigenvalues EBANDS = -738.53931120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.86582505 eV energy without entropy = -96.88014570 energy(sigma->0) = -96.87059860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4434504E+01 (-0.4424166E+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 = 1068.79345319 -Hartree energ DENC = -2859.91518564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05607996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01760638 eigenvalues EBANDS = -742.97710093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30032904 eV energy without entropy = -101.31793542 energy(sigma->0) = -101.30619784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8593538E-01 (-0.8589908E-01) number of electron 50.0000051 magnetization augmentation part 2.7046369 magnetization Broyden mixing: rms(total) = 0.22739E+01 rms(broyden)= 0.22730E+01 rms(prec ) = 0.27778E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -2859.91518564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05607996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01725399 eigenvalues EBANDS = -743.06268391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.38626442 eV energy without entropy = -101.40351841 energy(sigma->0) = -101.39201575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8701877E+01 (-0.3105204E+01) number of electron 50.0000040 magnetization augmentation part 2.1353695 magnetization Broyden mixing: rms(total) = 0.11917E+01 rms(broyden)= 0.11914E+01 rms(prec ) = 0.13242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -2962.13546822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91034410 PAW double counting = 3159.38346228 -3097.78191713 entropy T*S EENTRO = 0.01776159 eigenvalues EBANDS = -637.50717428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68438727 eV energy without entropy = -92.70214886 energy(sigma->0) = -92.69030780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8729697E+00 (-0.1729175E+00) number of electron 50.0000039 magnetization augmentation part 2.0493603 magnetization Broyden mixing: rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00 rms(prec ) = 0.58324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1135 1.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -2988.58399388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10100543 PAW double counting = 4879.60591287 -4818.13163047 entropy T*S EENTRO = 0.01550237 eigenvalues EBANDS = -612.24681831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81141760 eV energy without entropy = -91.82691997 energy(sigma->0) = -91.81658506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763088E+00 (-0.5426750E-01) number of electron 50.0000040 magnetization augmentation part 2.0677809 magnetization Broyden mixing: rms(total) = 0.16281E+00 rms(broyden)= 0.16280E+00 rms(prec ) = 0.22157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1947 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3004.19720694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40846959 PAW double counting = 5650.41666842 -5588.95565663 entropy T*S EENTRO = 0.01410231 eigenvalues EBANDS = -597.55008993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43510880 eV energy without entropy = -91.44921111 energy(sigma->0) = -91.43980957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8097595E-01 (-0.1326505E-01) number of electron 50.0000040 magnetization augmentation part 2.0702276 magnetization Broyden mixing: rms(total) = 0.42279E-01 rms(broyden)= 0.42258E-01 rms(prec ) = 0.84941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5806 2.4361 1.0975 1.0975 1.6912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3019.89081018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41287821 PAW double counting = 5952.32256335 -5890.91402852 entropy T*S EENTRO = 0.01407551 eigenvalues EBANDS = -582.72741561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35413285 eV energy without entropy = -91.36820837 energy(sigma->0) = -91.35882469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8171695E-02 (-0.4511133E-02) number of electron 50.0000040 magnetization augmentation part 2.0594151 magnetization Broyden mixing: rms(total) = 0.30296E-01 rms(broyden)= 0.30284E-01 rms(prec ) = 0.52924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6467 2.4817 2.4817 0.9480 1.1612 1.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3029.78257610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80186109 PAW double counting = 5964.26884145 -5902.87582468 entropy T*S EENTRO = 0.01442698 eigenvalues EBANDS = -573.20129428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34596116 eV energy without entropy = -91.36038814 energy(sigma->0) = -91.35077015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4530167E-02 (-0.1295842E-02) number of electron 50.0000040 magnetization augmentation part 2.0667839 magnetization Broyden mixing: rms(total) = 0.13899E-01 rms(broyden)= 0.13891E-01 rms(prec ) = 0.29405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6668 2.8156 1.9631 1.9631 0.9453 1.1569 1.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3030.90520274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70729006 PAW double counting = 5885.69492236 -5824.25474907 entropy T*S EENTRO = 0.01435408 eigenvalues EBANDS = -572.03571041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35049132 eV energy without entropy = -91.36484541 energy(sigma->0) = -91.35527602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3110866E-02 (-0.2912586E-03) number of electron 50.0000040 magnetization augmentation part 2.0672996 magnetization Broyden mixing: rms(total) = 0.11287E-01 rms(broyden)= 0.11286E-01 rms(prec ) = 0.19246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7821 3.6088 2.5316 2.0602 1.1527 1.1527 0.9683 1.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3033.92707767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80671494 PAW double counting = 5902.27846599 -5840.83518789 entropy T*S EENTRO = 0.01433660 eigenvalues EBANDS = -569.11945856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35360219 eV energy without entropy = -91.36793879 energy(sigma->0) = -91.35838106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3541523E-02 (-0.1736498E-03) number of electron 50.0000040 magnetization augmentation part 2.0644223 magnetization Broyden mixing: rms(total) = 0.41582E-02 rms(broyden)= 0.41541E-02 rms(prec ) = 0.85335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8894 4.5708 2.5744 2.1677 1.5264 1.1559 1.1559 0.9616 1.0029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3035.58865745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82679174 PAW double counting = 5904.34580965 -5842.90491589 entropy T*S EENTRO = 0.01439245 eigenvalues EBANDS = -567.47916860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35714371 eV energy without entropy = -91.37153616 energy(sigma->0) = -91.36194120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3337600E-02 (-0.5454376E-04) number of electron 50.0000040 magnetization augmentation part 2.0644706 magnetization Broyden mixing: rms(total) = 0.30942E-02 rms(broyden)= 0.30925E-02 rms(prec ) = 0.51198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9410 5.5885 2.6941 2.3008 1.6212 0.9278 1.0867 1.0867 1.0816 1.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.10406653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82717583 PAW double counting = 5908.35198050 -5846.91125207 entropy T*S EENTRO = 0.01440684 eigenvalues EBANDS = -566.96733027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36048131 eV energy without entropy = -91.37488815 energy(sigma->0) = -91.36528359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1436577E-02 (-0.1371370E-04) number of electron 50.0000040 magnetization augmentation part 2.0640025 magnetization Broyden mixing: rms(total) = 0.30816E-02 rms(broyden)= 0.30813E-02 rms(prec ) = 0.43592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0050 6.2435 2.7792 2.2702 2.0852 0.9531 0.9531 1.2174 1.2174 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.29151664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83159458 PAW double counting = 5909.18961196 -5847.75055084 entropy T*S EENTRO = 0.01440368 eigenvalues EBANDS = -566.78406502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36191789 eV energy without entropy = -91.37632157 energy(sigma->0) = -91.36671912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1278364E-02 (-0.3204027E-04) number of electron 50.0000040 magnetization augmentation part 2.0651342 magnetization Broyden mixing: rms(total) = 0.20324E-02 rms(broyden)= 0.20303E-02 rms(prec ) = 0.27337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0006 6.8369 3.2039 2.5277 2.0030 1.1547 1.1547 1.1513 0.9430 0.9430 1.0442 1.0442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.13386158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81760367 PAW double counting = 5902.42626359 -5840.98425620 entropy T*S EENTRO = 0.01438310 eigenvalues EBANDS = -566.93193322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36319625 eV energy without entropy = -91.37757935 energy(sigma->0) = -91.36799062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2006111E-03 (-0.4211861E-05) number of electron 50.0000040 magnetization augmentation part 2.0650615 magnetization Broyden mixing: rms(total) = 0.12003E-02 rms(broyden)= 0.12000E-02 rms(prec ) = 0.16071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0324 7.1335 3.5320 2.6271 2.1631 1.6526 1.1536 1.1536 1.1311 1.1311 0.9246 0.9246 0.8619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.16654907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81925880 PAW double counting = 5904.32998550 -5842.88870615 entropy T*S EENTRO = 0.01439206 eigenvalues EBANDS = -566.90038240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36339687 eV energy without entropy = -91.37778892 energy(sigma->0) = -91.36819422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2739377E-03 (-0.5718788E-05) number of electron 50.0000040 magnetization augmentation part 2.0649265 magnetization Broyden mixing: rms(total) = 0.10180E-02 rms(broyden)= 0.10174E-02 rms(prec ) = 0.12895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0365 7.2863 4.1445 2.5415 2.5415 1.8612 1.1461 1.1461 1.0607 1.0607 0.9051 0.9051 0.9377 0.9377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.13594171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81814976 PAW double counting = 5904.32759431 -5842.88620642 entropy T*S EENTRO = 0.01439753 eigenvalues EBANDS = -566.93026866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36367080 eV energy without entropy = -91.37806833 energy(sigma->0) = -91.36846998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6794255E-04 (-0.6853985E-06) number of electron 50.0000040 magnetization augmentation part 2.0648443 magnetization Broyden mixing: rms(total) = 0.49609E-03 rms(broyden)= 0.49603E-03 rms(prec ) = 0.64842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0587 7.6839 4.4411 2.7460 2.4045 1.9458 1.0832 1.0832 1.1601 1.1601 1.1596 1.1596 0.9444 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.12741795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81800762 PAW double counting = 5904.57935569 -5843.13815724 entropy T*S EENTRO = 0.01439523 eigenvalues EBANDS = -566.93852647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36373875 eV energy without entropy = -91.37813398 energy(sigma->0) = -91.36853716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3415137E-04 (-0.1747456E-05) number of electron 50.0000040 magnetization augmentation part 2.0647567 magnetization Broyden mixing: rms(total) = 0.44210E-03 rms(broyden)= 0.44144E-03 rms(prec ) = 0.57171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9951 7.7252 4.5452 2.6605 2.5335 1.8629 0.9998 0.9998 1.3615 1.1611 1.1611 1.1200 1.1200 0.9041 0.9041 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.14158015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81897104 PAW double counting = 5904.91974390 -5843.47878291 entropy T*S EENTRO = 0.01439236 eigenvalues EBANDS = -566.92512154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36377290 eV energy without entropy = -91.37816526 energy(sigma->0) = -91.36857035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1109310E-04 (-0.2588203E-06) number of electron 50.0000040 magnetization augmentation part 2.0647605 magnetization Broyden mixing: rms(total) = 0.30593E-03 rms(broyden)= 0.30591E-03 rms(prec ) = 0.38980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0318 7.8911 4.7660 2.7974 2.5384 2.0271 1.0693 1.0693 1.6021 1.3312 1.3312 1.1517 1.1517 0.9367 0.9367 0.9549 0.9549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.13832809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81870378 PAW double counting = 5904.93780381 -5843.49683938 entropy T*S EENTRO = 0.01439366 eigenvalues EBANDS = -566.92812216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36378399 eV energy without entropy = -91.37817765 energy(sigma->0) = -91.36858188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.6118016E-05 (-0.3583409E-06) number of electron 50.0000040 magnetization augmentation part 2.0647605 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.79345319 -Hartree energ DENC = -3036.13817811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81874025 PAW double counting = 5905.01526542 -5843.57431536 entropy T*S EENTRO = 0.01439499 eigenvalues EBANDS = -566.92830169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36379011 eV energy without entropy = -91.37818510 energy(sigma->0) = -91.36858844 -------------------------------------------------------------------------------------------------------- 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 -79.6926 2 -79.7204 3 -79.7241 4 -79.7553 5 -93.1350 6 -93.1513 7 -93.1691 8 -93.1504 9 -39.6673 10 -39.6491 11 -39.6827 12 -39.6442 13 -39.7043 14 -39.6999 15 -40.4482 16 -39.6739 17 -39.6679 18 -40.4491 E-fermi : -5.7111 XC(G=0): -2.6031 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3269 2.00000 2 -23.8057 2.00000 3 -23.7933 2.00000 4 -23.2489 2.00000 5 -14.3179 2.00000 6 -13.0883 2.00000 7 -13.0643 2.00000 8 -11.0887 2.00000 9 -10.2689 2.00000 10 -9.6429 2.00000 11 -9.3509 2.00000 12 -9.1978 2.00000 13 -9.1407 2.00000 14 -9.0738 2.00000 15 -8.7975 2.00000 16 -8.5370 2.00000 17 -8.1513 2.00000 18 -7.6601 2.00000 19 -7.5928 2.00000 20 -7.1906 2.00000 21 -7.0033 2.00000 22 -6.8597 2.00000 23 -6.2028 2.00278 24 -6.1725 2.00525 25 -5.8734 1.98600 26 0.1634 0.00000 27 0.3956 0.00000 28 0.5277 0.00000 29 0.5750 0.00000 30 0.7508 0.00000 31 1.2961 0.00000 32 1.4172 0.00000 33 1.4909 0.00000 34 1.5912 0.00000 35 1.7787 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3274 2.00000 2 -23.8061 2.00000 3 -23.7937 2.00000 4 -23.2494 2.00000 5 -14.3181 2.00000 6 -13.0888 2.00000 7 -13.0645 2.00000 8 -11.0893 2.00000 9 -10.2672 2.00000 10 -9.6451 2.00000 11 -9.3505 2.00000 12 -9.1992 2.00000 13 -9.1413 2.00000 14 -9.0741 2.00000 15 -8.7977 2.00000 16 -8.5374 2.00000 17 -8.1520 2.00000 18 -7.6604 2.00000 19 -7.5941 2.00000 20 -7.1919 2.00000 21 -7.0039 2.00000 22 -6.8606 2.00000 23 -6.1999 2.00296 24 -6.1731 2.00518 25 -5.8805 2.00219 26 0.2954 0.00000 27 0.3436 0.00000 28 0.5530 0.00000 29 0.6907 0.00000 30 0.7371 0.00000 31 0.9564 0.00000 32 1.4054 0.00000 33 1.5743 0.00000 34 1.6786 0.00000 35 1.7028 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3637901083 eV energy without entropy= -91.3781850985 energy(sigma->0) = -91.36858844 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.216 2 1.235 2.977 0.005 4.216 3 1.236 2.972 0.005 4.214 4 1.236 2.976 0.005 4.217 5 0.672 0.956 0.306 1.935 6 0.671 0.954 0.306 1.932 7 0.673 0.956 0.306 1.935 8 0.672 0.956 0.307 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 155.939 User time (sec): 155.115 System time (sec): 0.824 Elapsed time (sec): 156.120 Maximum memory used (kb): 886784. Average memory used (kb): N/A Minor page faults: 148104 Major page faults: 0 Voluntary context switches: 3049