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 02:49:38 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 0.470 0.231 0.492- 5 1.64 6 1.64 2 0.583 0.467 0.413- 8 1.64 6 1.65 3 0.318 0.352 0.679- 5 1.65 7 1.65 4 0.361 0.569 0.525- 7 1.63 8 1.65 5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.608 0.308 0.449- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.296 0.514 0.665- 13 1.48 14 1.49 4 1.63 3 1.65 8 0.502 0.605 0.447- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.332 0.099 0.660- 5 1.48 10 0.216 0.220 0.483- 5 1.49 11 0.660 0.239 0.327- 6 1.49 12 0.706 0.303 0.562- 6 1.49 13 0.151 0.544 0.660- 7 1.48 14 0.364 0.580 0.780- 7 1.49 15 0.349 0.851 0.456- 18 0.74 16 0.460 0.674 0.322- 8 1.48 17 0.588 0.692 0.532- 8 1.49 18 0.316 0.801 0.499- 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) 0.470055500 0.230650200 0.492434150 0.582838580 0.467356980 0.412709050 0.318319300 0.351764190 0.679463100 0.361136080 0.568653700 0.525380260 0.330134370 0.222368390 0.578223140 0.608275770 0.308164880 0.448717300 0.296145100 0.514411390 0.665066700 0.501976270 0.605261090 0.447373370 0.332304120 0.099083940 0.660091690 0.215889140 0.220272200 0.482683910 0.659694470 0.238696500 0.327384130 0.705793630 0.303300950 0.561841740 0.150765340 0.544209220 0.659961820 0.364092430 0.580339000 0.779991700 0.348537300 0.851425740 0.456200520 0.459954490 0.673625820 0.322466040 0.587947550 0.691947850 0.531920760 0.316226620 0.800985840 0.499148530 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) 0.47005550 0.23065020 0.49243415 0.58283858 0.46735698 0.41270905 0.31831930 0.35176419 0.67946310 0.36113608 0.56865370 0.52538026 0.33013437 0.22236839 0.57822314 0.60827577 0.30816488 0.44871730 0.29614510 0.51441139 0.66506670 0.50197627 0.60526109 0.44737337 0.33230412 0.09908394 0.66009169 0.21588914 0.22027220 0.48268391 0.65969447 0.23869650 0.32738413 0.70579363 0.30330095 0.56184174 0.15076534 0.54420922 0.65996182 0.36409243 0.58033900 0.77999170 0.34853730 0.85142574 0.45620052 0.45995449 0.67362582 0.32246604 0.58794755 0.69194785 0.53192076 0.31622662 0.80098584 0.49914853 position of ions in cartesian coordinates (Angst): 4.70055500 2.30650200 4.92434150 5.82838580 4.67356980 4.12709050 3.18319300 3.51764190 6.79463100 3.61136080 5.68653700 5.25380260 3.30134370 2.22368390 5.78223140 6.08275770 3.08164880 4.48717300 2.96145100 5.14411390 6.65066700 5.01976270 6.05261090 4.47373370 3.32304120 0.99083940 6.60091690 2.15889140 2.20272200 4.82683910 6.59694470 2.38696500 3.27384130 7.05793630 3.03300950 5.61841740 1.50765340 5.44209220 6.59961820 3.64092430 5.80339000 7.79991700 3.48537300 8.51425740 4.56200520 4.59954490 6.73625820 3.22466040 5.87947550 6.91947850 5.31920760 3.16226620 8.00985840 4.99148530 -------------------------------------------------------------------------------------------------------- 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 1350 Maximum index for augmentation-charges 4059 (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) : 0.3761299E+03 (-0.1428380E+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 = 1106.56089909 -Hartree energ DENC = -2897.05934129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25686294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01003872 eigenvalues EBANDS = -266.34332428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.12987573 eV energy without entropy = 376.13991444 energy(sigma->0) = 376.13322197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3723237E+03 (-0.3599028E+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 = 1106.56089909 -Hartree energ DENC = -2897.05934129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25686294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00741106 eigenvalues EBANDS = -638.68448567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80616411 eV energy without entropy = 3.79875306 energy(sigma->0) = 3.80369376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1003723E+03 (-0.1000307E+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 = 1106.56089909 -Hartree energ DENC = -2897.05934129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25686294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01528622 eigenvalues EBANDS = -739.06468048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.56615553 eV energy without entropy = -96.58144175 energy(sigma->0) = -96.57125093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4525414E+01 (-0.4512412E+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 = 1106.56089909 -Hartree energ DENC = -2897.05934129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25686294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01902230 eigenvalues EBANDS = -743.59383072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09156970 eV energy without entropy = -101.11059200 energy(sigma->0) = -101.09791046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8965321E-01 (-0.8961599E-01) number of electron 50.0000177 magnetization augmentation part 2.6975531 magnetization Broyden mixing: rms(total) = 0.22704E+01 rms(broyden)= 0.22695E+01 rms(prec ) = 0.27721E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -2897.05934129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25686294 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01866645 eigenvalues EBANDS = -743.68312808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18122290 eV energy without entropy = -101.19988935 energy(sigma->0) = -101.18744505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8619978E+01 (-0.3067411E+01) number of electron 50.0000151 magnetization augmentation part 2.1313886 magnetization Broyden mixing: rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01 rms(prec ) = 0.13234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 1.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -2998.69858288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.05445481 PAW double counting = 3157.07992760 -3095.46644402 entropy T*S EENTRO = 0.01957026 eigenvalues EBANDS = -638.74622051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.56124447 eV energy without entropy = -92.58081473 energy(sigma->0) = -92.56776789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8670940E+00 (-0.1686495E+00) number of electron 50.0000149 magnetization augmentation part 2.0446275 magnetization Broyden mixing: rms(total) = 0.48016E+00 rms(broyden)= 0.48009E+00 rms(prec ) = 0.58438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.1119 1.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3025.32232662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22951177 PAW double counting = 4880.97123656 -4819.48625439 entropy T*S EENTRO = 0.01776715 eigenvalues EBANDS = -613.30013522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69415048 eV energy without entropy = -91.71191762 energy(sigma->0) = -91.70007286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3769389E+00 (-0.5508356E-01) number of electron 50.0000149 magnetization augmentation part 2.0637002 magnetization Broyden mixing: rms(total) = 0.16315E+00 rms(broyden)= 0.16314E+00 rms(prec ) = 0.22241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.1891 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3041.03760213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52577866 PAW double counting = 5648.23195121 -5586.75904416 entropy T*S EENTRO = 0.01580120 eigenvalues EBANDS = -598.49014659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31721153 eV energy without entropy = -91.33301273 energy(sigma->0) = -91.32247860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8240267E-01 (-0.1285865E-01) number of electron 50.0000149 magnetization augmentation part 2.0654737 magnetization Broyden mixing: rms(total) = 0.42606E-01 rms(broyden)= 0.42586E-01 rms(prec ) = 0.85817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5854 2.4525 1.0947 1.0947 1.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3056.84229767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52145970 PAW double counting = 5946.73406593 -5885.31552222 entropy T*S EENTRO = 0.01544441 eigenvalues EBANDS = -583.54400929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23480887 eV energy without entropy = -91.25025327 energy(sigma->0) = -91.23995700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9166552E-02 (-0.4422752E-02) number of electron 50.0000148 magnetization augmentation part 2.0553242 magnetization Broyden mixing: rms(total) = 0.29861E-01 rms(broyden)= 0.29849E-01 rms(prec ) = 0.52813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6569 2.5016 2.5016 0.9557 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3066.89583454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91559496 PAW double counting = 5960.31013533 -5898.90505658 entropy T*S EENTRO = 0.01556489 eigenvalues EBANDS = -573.86209666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22564231 eV energy without entropy = -91.24120721 energy(sigma->0) = -91.23083061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.5014321E-02 (-0.1363953E-02) number of electron 50.0000148 magnetization augmentation part 2.0630976 magnetization Broyden mixing: rms(total) = 0.16122E-01 rms(broyden)= 0.16113E-01 rms(prec ) = 0.30592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6535 2.7809 2.1034 1.8065 0.9406 1.1446 1.1446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3068.19296410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81430767 PAW double counting = 5871.02421799 -5809.56960504 entropy T*S EENTRO = 0.01560151 eigenvalues EBANDS = -572.51826495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23065664 eV energy without entropy = -91.24625815 energy(sigma->0) = -91.23585714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2619498E-02 (-0.2677092E-03) number of electron 50.0000148 magnetization augmentation part 2.0633367 magnetization Broyden mixing: rms(total) = 0.12496E-01 rms(broyden)= 0.12496E-01 rms(prec ) = 0.20694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7696 3.5291 2.5750 1.9634 0.9658 1.0533 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3070.99889052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91003276 PAW double counting = 5892.38768787 -5830.93185438 entropy T*S EENTRO = 0.01557858 eigenvalues EBANDS = -569.81188073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23327613 eV energy without entropy = -91.24885471 energy(sigma->0) = -91.23846899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3841920E-02 (-0.2294742E-03) number of electron 50.0000148 magnetization augmentation part 2.0596719 magnetization Broyden mixing: rms(total) = 0.48030E-02 rms(broyden)= 0.47966E-02 rms(prec ) = 0.91850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8094 4.2142 2.5106 2.2301 0.9595 1.1507 1.1507 1.1298 1.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3072.87978927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94231492 PAW double counting = 5900.66767358 -5839.21553200 entropy T*S EENTRO = 0.01557493 eigenvalues EBANDS = -567.96341049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23711805 eV energy without entropy = -91.25269298 energy(sigma->0) = -91.24230970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2631082E-02 (-0.4238378E-04) number of electron 50.0000148 magnetization augmentation part 2.0597137 magnetization Broyden mixing: rms(total) = 0.35970E-02 rms(broyden)= 0.35961E-02 rms(prec ) = 0.60313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9665 5.6258 2.6925 2.4683 1.5372 0.9227 1.1150 1.1150 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.42571217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94908387 PAW double counting = 5904.00349679 -5842.55089386 entropy T*S EENTRO = 0.01561667 eigenvalues EBANDS = -567.42739072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23974914 eV energy without entropy = -91.25536581 energy(sigma->0) = -91.24495469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2384216E-02 (-0.2213966E-04) number of electron 50.0000148 magnetization augmentation part 2.0595405 magnetization Broyden mixing: rms(total) = 0.31278E-02 rms(broyden)= 0.31276E-02 rms(prec ) = 0.43329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9746 6.1890 2.7788 2.2171 2.1117 1.1564 1.1564 0.9504 0.9504 1.1176 1.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.67603848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94983177 PAW double counting = 5903.56493002 -5842.11430026 entropy T*S EENTRO = 0.01563283 eigenvalues EBANDS = -567.17823953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24213335 eV energy without entropy = -91.25776618 energy(sigma->0) = -91.24734429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1025514E-02 (-0.2489520E-04) number of electron 50.0000148 magnetization augmentation part 2.0608448 magnetization Broyden mixing: rms(total) = 0.18175E-02 rms(broyden)= 0.18156E-02 rms(prec ) = 0.25345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0479 6.8712 3.2744 2.5761 1.9935 1.1535 1.1535 1.3258 0.9331 0.9331 1.1564 1.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.45785324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93257077 PAW double counting = 5895.14536517 -5833.69157223 entropy T*S EENTRO = 0.01560354 eigenvalues EBANDS = -567.38332317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24315887 eV energy without entropy = -91.25876240 energy(sigma->0) = -91.24836005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.4701404E-03 (-0.4449229E-05) number of electron 50.0000148 magnetization augmentation part 2.0606752 magnetization Broyden mixing: rms(total) = 0.12346E-02 rms(broyden)= 0.12344E-02 rms(prec ) = 0.15662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0968 7.3332 3.8697 2.6715 2.2447 1.7974 1.1679 1.1679 1.1051 1.1051 0.9096 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.50382308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93534119 PAW double counting = 5897.76512737 -5836.31218284 entropy T*S EENTRO = 0.01560722 eigenvalues EBANDS = -567.33974914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24362901 eV energy without entropy = -91.25923623 energy(sigma->0) = -91.24883141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1978391E-03 (-0.2892567E-05) number of electron 50.0000148 magnetization augmentation part 2.0604556 magnetization Broyden mixing: rms(total) = 0.64499E-03 rms(broyden)= 0.64476E-03 rms(prec ) = 0.82424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0540 7.4238 4.1707 2.6622 2.3216 1.8328 1.0326 1.0326 1.1289 1.1289 1.0707 1.0707 0.9310 0.8962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.48839189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93506588 PAW double counting = 5898.62349847 -5837.17069023 entropy T*S EENTRO = 0.01560360 eigenvalues EBANDS = -567.35496296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24382684 eV energy without entropy = -91.25943044 energy(sigma->0) = -91.24902804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4786644E-04 (-0.9925614E-06) number of electron 50.0000148 magnetization augmentation part 2.0603062 magnetization Broyden mixing: rms(total) = 0.32743E-03 rms(broyden)= 0.32697E-03 rms(prec ) = 0.45351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 7.5501 4.2313 2.6584 2.3375 1.7780 1.1994 1.1994 1.1281 1.1281 1.0656 1.0656 0.9600 0.8372 0.8372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.48878106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93530069 PAW double counting = 5898.97448487 -5837.52188149 entropy T*S EENTRO = 0.01559553 eigenvalues EBANDS = -567.35464352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24387471 eV energy without entropy = -91.25947025 energy(sigma->0) = -91.24907322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.2561553E-04 (-0.5627204E-06) number of electron 50.0000148 magnetization augmentation part 2.0603468 magnetization Broyden mixing: rms(total) = 0.41764E-03 rms(broyden)= 0.41753E-03 rms(prec ) = 0.53848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0227 7.8096 4.5401 2.7025 2.7025 1.7784 1.7784 1.1736 1.1736 1.1367 1.1367 0.9183 0.9183 0.8566 0.8573 0.8573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.48191572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93489246 PAW double counting = 5898.90347517 -5837.45078691 entropy T*S EENTRO = 0.01560069 eigenvalues EBANDS = -567.36121629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24390033 eV energy without entropy = -91.25950101 energy(sigma->0) = -91.24910056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1930272E-04 (-0.2349368E-06) number of electron 50.0000148 magnetization augmentation part 2.0603388 magnetization Broyden mixing: rms(total) = 0.32056E-03 rms(broyden)= 0.32054E-03 rms(prec ) = 0.40543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0263 7.9380 4.8059 2.9015 2.6628 1.9475 1.9475 1.0491 1.0491 1.1234 1.1234 1.1139 1.1139 0.9275 0.9275 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.48164579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93499691 PAW double counting = 5899.14211725 -5837.68952760 entropy T*S EENTRO = 0.01560387 eigenvalues EBANDS = -567.36151455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24391963 eV energy without entropy = -91.25952350 energy(sigma->0) = -91.24912092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5198551E-05 (-0.2576468E-06) number of electron 50.0000148 magnetization augmentation part 2.0603388 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.56089909 -Hartree energ DENC = -3073.48874297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93542268 PAW double counting = 5899.40754431 -5837.95504515 entropy T*S EENTRO = 0.01560263 eigenvalues EBANDS = -567.35475660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24392483 eV energy without entropy = -91.25952745 energy(sigma->0) = -91.24912570 -------------------------------------------------------------------------------------------------------- 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 -79.7055 2 -79.7342 3 -79.7033 4 -79.7400 5 -93.1383 6 -93.1926 7 -93.1231 8 -93.1530 9 -39.7062 10 -39.6690 11 -39.6831 12 -39.6221 13 -39.6945 14 -39.6988 15 -40.5483 16 -39.6508 17 -39.7557 18 -40.6141 E-fermi : -5.7382 XC(G=0): -2.5768 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3489 2.00000 2 -23.8180 2.00000 3 -23.7918 2.00000 4 -23.2537 2.00000 5 -14.2740 2.00000 6 -13.1188 2.00000 7 -12.9832 2.00000 8 -11.0630 2.00000 9 -10.4154 2.00000 10 -9.6927 2.00000 11 -9.6103 2.00000 12 -9.2629 2.00000 13 -9.1700 2.00000 14 -8.8549 2.00000 15 -8.7520 2.00000 16 -8.5585 2.00000 17 -8.1253 2.00000 18 -7.6703 2.00000 19 -7.5954 2.00000 20 -7.1930 2.00000 21 -6.9851 2.00000 22 -6.8271 2.00000 23 -6.2284 2.00288 24 -6.1684 2.00952 25 -5.9009 1.98671 26 0.1862 0.00000 27 0.3675 0.00000 28 0.4554 0.00000 29 0.5657 0.00000 30 0.8050 0.00000 31 1.3149 0.00000 32 1.3819 0.00000 33 1.5258 0.00000 34 1.5660 0.00000 35 1.7693 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3494 2.00000 2 -23.8184 2.00000 3 -23.7923 2.00000 4 -23.2542 2.00000 5 -14.2742 2.00000 6 -13.1192 2.00000 7 -12.9834 2.00000 8 -11.0636 2.00000 9 -10.4143 2.00000 10 -9.6934 2.00000 11 -9.6107 2.00000 12 -9.2638 2.00000 13 -9.1715 2.00000 14 -8.8553 2.00000 15 -8.7517 2.00000 16 -8.5589 2.00000 17 -8.1258 2.00000 18 -7.6717 2.00000 19 -7.5961 2.00000 20 -7.1937 2.00000 21 -6.9861 2.00000 22 -6.8279 2.00000 23 -6.2299 2.00279 24 -6.1654 2.01007 25 -5.9069 2.00070 26 0.2970 0.00000 27 0.3639 0.00000 28 0.5004 0.00000 29 0.6735 0.00000 30 0.7791 0.00000 31 0.9767 0.00000 32 1.3539 0.00000 33 1.5049 0.00000 34 1.6785 0.00000 35 1.7262 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2439248279 eV energy without entropy= -91.2595274542 energy(sigma->0) = -91.24912570 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.977 0.005 4.216 2 1.235 2.975 0.005 4.215 3 1.239 2.965 0.006 4.210 4 1.237 2.976 0.005 4.219 5 0.673 0.957 0.305 1.935 6 0.670 0.947 0.302 1.918 7 0.675 0.965 0.309 1.949 8 0.675 0.957 0.306 1.938 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.161 0.001 0.000 0.162 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.161 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 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): 156.791 User time (sec): 155.459 System time (sec): 1.332 Elapsed time (sec): 157.120 Maximum memory used (kb): 894928. Average memory used (kb): N/A Minor page faults: 147501 Major page faults: 0 Voluntary context switches: 4250