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 2024.09.29 22:20:06 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 0.230 0.483- 5 1.63 6 1.63 2 0.525 0.477 0.399- 6 1.64 8 1.65 3 0.334 0.374 0.659- 7 1.62 5 1.65 4 0.334 0.616 0.578- 18 0.98 7 1.62 5 0.333 0.235 0.571- 9 1.47 10 1.48 1 1.63 3 1.65 6 0.590 0.331 0.438- 11 1.47 12 1.47 1 1.63 2 1.64 7 0.279 0.522 0.697- 14 1.51 13 1.51 4 1.62 3 1.62 8 0.520 0.642 0.403- 16 1.47 17 1.49 15 1.53 2 1.65 9 0.331 0.120 0.663- 5 1.47 10 0.215 0.233 0.482- 5 1.48 11 0.657 0.259 0.328- 6 1.47 12 0.687 0.338 0.548- 6 1.47 13 0.128 0.525 0.704- 7 1.51 14 0.340 0.564 0.829- 7 1.51 15 0.393 0.727 0.403- 8 1.53 16 0.571 0.688 0.272- 8 1.47 17 0.590 0.687 0.527- 8 1.49 18 0.313 0.706 0.547- 4 0.98 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) 0.470191160 0.230323030 0.482781390 0.524623670 0.476909900 0.399389630 0.333515490 0.373549490 0.659053540 0.334128650 0.615822490 0.577603290 0.333328690 0.234591410 0.570583850 0.589883160 0.331414570 0.437585690 0.279024220 0.521622780 0.697436540 0.520363990 0.641885280 0.402837190 0.330916870 0.120051810 0.663326080 0.215087730 0.233240130 0.482042950 0.656719000 0.259208610 0.328167180 0.687435710 0.337763400 0.547773470 0.128077510 0.524620980 0.704008850 0.340438980 0.563871170 0.828588870 0.393173740 0.726856680 0.403475540 0.570723430 0.687697220 0.272224850 0.589896050 0.686815540 0.527002460 0.312558070 0.706273490 0.547176650 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) 0.47019116 0.23032303 0.48278139 0.52462367 0.47690990 0.39938963 0.33351549 0.37354949 0.65905354 0.33412865 0.61582249 0.57760329 0.33332869 0.23459141 0.57058385 0.58988316 0.33141457 0.43758569 0.27902422 0.52162278 0.69743654 0.52036399 0.64188528 0.40283719 0.33091687 0.12005181 0.66332608 0.21508773 0.23324013 0.48204295 0.65671900 0.25920861 0.32816718 0.68743571 0.33776340 0.54777347 0.12807751 0.52462098 0.70400885 0.34043898 0.56387117 0.82858887 0.39317374 0.72685668 0.40347554 0.57072343 0.68769722 0.27222485 0.58989605 0.68681554 0.52700246 0.31255807 0.70627349 0.54717665 position of ions in cartesian coordinates (Angst): 4.70191160 2.30323030 4.82781390 5.24623670 4.76909900 3.99389630 3.33515490 3.73549490 6.59053540 3.34128650 6.15822490 5.77603290 3.33328690 2.34591410 5.70583850 5.89883160 3.31414570 4.37585690 2.79024220 5.21622780 6.97436540 5.20363990 6.41885280 4.02837190 3.30916870 1.20051810 6.63326080 2.15087730 2.33240130 4.82042950 6.56719000 2.59208610 3.28167180 6.87435710 3.37763400 5.47773470 1.28077510 5.24620980 7.04008850 3.40438980 5.63871170 8.28588870 3.93173740 7.26856680 4.03475540 5.70723430 6.87697220 2.72224850 5.89896050 6.86815540 5.27002460 3.12558070 7.06273490 5.47176650 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4063 (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 : 632 total energy-change (2. order) : 0.3732294E+03 (-0.1433054E+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 = 1078.58608400 -Hartree energ DENC = -2867.74694061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45179350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01359994 eigenvalues EBANDS = -270.77270763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.22944731 eV energy without entropy = 373.24304725 energy(sigma->0) = 373.23398062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3683705E+03 (-0.3564231E+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 = 1078.58608400 -Hartree energ DENC = -2867.74694061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45179350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00501953 eigenvalues EBANDS = -639.16179018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.85898423 eV energy without entropy = 4.85396470 energy(sigma->0) = 4.85731105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9968593E+02 (-0.9934185E+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 = 1078.58608400 -Hartree energ DENC = -2867.74694061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45179350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03173305 eigenvalues EBANDS = -738.87443721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.82694928 eV energy without entropy = -94.85868233 energy(sigma->0) = -94.83752696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4733847E+01 (-0.4715079E+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 = 1078.58608400 -Hartree energ DENC = -2867.74694061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45179350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03131816 eigenvalues EBANDS = -743.60786967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.56079663 eV energy without entropy = -99.59211479 energy(sigma->0) = -99.57123601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.9262464E-01 (-0.9258734E-01) number of electron 49.9999984 magnetization augmentation part 2.6900136 magnetization Broyden mixing: rms(total) = 0.22522E+01 rms(broyden)= 0.22511E+01 rms(prec ) = 0.27589E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -2867.74694061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45179350 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03109658 eigenvalues EBANDS = -743.70027273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.65342126 eV energy without entropy = -99.68451785 energy(sigma->0) = -99.66378679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) : 0.8627308E+01 (-0.3006923E+01) number of electron 49.9999987 magnetization augmentation part 2.1357074 magnetization Broyden mixing: rms(total) = 0.11752E+01 rms(broyden)= 0.11748E+01 rms(prec ) = 0.13112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 1.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -2971.05021964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11981041 PAW double counting = 3140.97624586 -3079.41639836 entropy T*S EENTRO = 0.03475810 eigenvalues EBANDS = -636.91154516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02611360 eV energy without entropy = -91.06087171 energy(sigma->0) = -91.03769964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8730995E+00 (-0.1786714E+00) number of electron 49.9999987 magnetization augmentation part 2.0424980 magnetization Broyden mixing: rms(total) = 0.48346E+00 rms(broyden)= 0.48339E+00 rms(prec ) = 0.59256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 1.1322 1.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -2998.82504966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25802996 PAW double counting = 4833.11841003 -4771.71020191 entropy T*S EENTRO = 0.03928595 eigenvalues EBANDS = -610.25472369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15301413 eV energy without entropy = -90.19230008 energy(sigma->0) = -90.16610944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3980735E+00 (-0.5688222E-01) number of electron 49.9999988 magnetization augmentation part 2.0678885 magnetization Broyden mixing: rms(total) = 0.17234E+00 rms(broyden)= 0.17231E+00 rms(prec ) = 0.23871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 2.1599 1.0942 1.0942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3013.98481425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47362605 PAW double counting = 5562.29256874 -5500.89304871 entropy T*S EENTRO = 0.03381191 eigenvalues EBANDS = -595.89831956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.75494063 eV energy without entropy = -89.78875254 energy(sigma->0) = -89.76621127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9098704E-01 (-0.1378542E-01) number of electron 49.9999987 magnetization augmentation part 2.0682511 magnetization Broyden mixing: rms(total) = 0.54354E-01 rms(broyden)= 0.54305E-01 rms(prec ) = 0.10375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 2.2490 1.1152 1.1152 0.8093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3029.61662373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44184116 PAW double counting = 5867.04215847 -5805.69776925 entropy T*S EENTRO = 0.03838296 eigenvalues EBANDS = -581.09317839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66395358 eV energy without entropy = -89.70233655 energy(sigma->0) = -89.67674791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1131587E-01 (-0.2239277E-02) number of electron 49.9999987 magnetization augmentation part 2.0641037 magnetization Broyden mixing: rms(total) = 0.33178E-01 rms(broyden)= 0.33167E-01 rms(prec ) = 0.70717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.2737 1.7044 1.0470 1.0470 0.7669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3034.66810424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66863326 PAW double counting = 5899.49149847 -5838.15608894 entropy T*S EENTRO = 0.03597244 eigenvalues EBANDS = -576.24578389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65263771 eV energy without entropy = -89.68861015 energy(sigma->0) = -89.66462852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.3336824E-03 (-0.1190385E-02) number of electron 49.9999988 magnetization augmentation part 2.0627140 magnetization Broyden mixing: rms(total) = 0.19485E-01 rms(broyden)= 0.19467E-01 rms(prec ) = 0.45042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 2.4024 2.4024 1.0799 1.0799 0.7861 0.7861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3039.95424636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82298861 PAW double counting = 5885.39370261 -5824.04152374 entropy T*S EENTRO = 0.03511544 eigenvalues EBANDS = -571.12957577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65230403 eV energy without entropy = -89.68741947 energy(sigma->0) = -89.66400918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2623860E-02 (-0.2867375E-03) number of electron 49.9999987 magnetization augmentation part 2.0620355 magnetization Broyden mixing: rms(total) = 0.11486E-01 rms(broyden)= 0.11480E-01 rms(prec ) = 0.27351E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 2.6118 2.6118 1.2038 1.2038 1.0541 0.8424 0.8424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3043.11930140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89046065 PAW double counting = 5865.79352226 -5804.42535578 entropy T*S EENTRO = 0.03578078 eigenvalues EBANDS = -568.05126960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65492789 eV energy without entropy = -89.69070867 energy(sigma->0) = -89.66685482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.4470960E-02 (-0.3288769E-03) number of electron 49.9999987 magnetization augmentation part 2.0645193 magnetization Broyden mixing: rms(total) = 0.99721E-02 rms(broyden)= 0.99678E-02 rms(prec ) = 0.18073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 3.0435 2.5301 1.7137 1.1121 1.1121 0.8931 0.8307 0.8307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3044.91110090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90182865 PAW double counting = 5850.05619268 -5788.67202407 entropy T*S EENTRO = 0.03564749 eigenvalues EBANDS = -566.29117789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65939885 eV energy without entropy = -89.69504634 energy(sigma->0) = -89.67128135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3031377E-02 (-0.9129504E-04) number of electron 49.9999987 magnetization augmentation part 2.0627604 magnetization Broyden mixing: rms(total) = 0.43603E-02 rms(broyden)= 0.43572E-02 rms(prec ) = 0.10139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6333 4.1019 2.5549 2.0530 1.1351 1.1351 1.1288 0.9388 0.8260 0.8260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3046.24842769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93202608 PAW double counting = 5852.42094791 -5791.03995459 entropy T*S EENTRO = 0.03582883 eigenvalues EBANDS = -564.98408595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66243023 eV energy without entropy = -89.69825905 energy(sigma->0) = -89.67437317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3108775E-02 (-0.7260549E-04) number of electron 49.9999988 magnetization augmentation part 2.0622365 magnetization Broyden mixing: rms(total) = 0.41418E-02 rms(broyden)= 0.41387E-02 rms(prec ) = 0.68844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6551 4.6787 2.5555 2.3474 1.1593 1.1593 0.9773 0.8211 0.8211 1.0158 1.0158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3046.90695245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93405469 PAW double counting = 5852.09446011 -5790.71242172 entropy T*S EENTRO = 0.03560068 eigenvalues EBANDS = -564.33151552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66553900 eV energy without entropy = -89.70113968 energy(sigma->0) = -89.67740590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.1594176E-02 (-0.1764214E-04) number of electron 49.9999987 magnetization augmentation part 2.0625174 magnetization Broyden mixing: rms(total) = 0.19011E-02 rms(broyden)= 0.18996E-02 rms(prec ) = 0.38319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7569 5.7013 2.7011 2.3039 1.5854 1.1242 1.1242 1.0951 1.0951 0.9510 0.8225 0.8225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.04788279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93195950 PAW double counting = 5852.27713670 -5790.89526440 entropy T*S EENTRO = 0.03567232 eigenvalues EBANDS = -564.18998969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66713318 eV energy without entropy = -89.70280550 energy(sigma->0) = -89.67902395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1315944E-02 (-0.2149909E-04) number of electron 49.9999987 magnetization augmentation part 2.0630413 magnetization Broyden mixing: rms(total) = 0.19274E-02 rms(broyden)= 0.19260E-02 rms(prec ) = 0.28452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7684 6.1798 2.8954 2.4155 1.9289 1.0201 1.0201 1.1134 1.1134 0.9422 0.9422 0.8252 0.8252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.03933648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92311269 PAW double counting = 5850.38031981 -5788.99791818 entropy T*S EENTRO = 0.03561964 eigenvalues EBANDS = -564.19148180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66844912 eV energy without entropy = -89.70406876 energy(sigma->0) = -89.68032234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4805344E-03 (-0.3339009E-05) number of electron 49.9999987 magnetization augmentation part 2.0629057 magnetization Broyden mixing: rms(total) = 0.10696E-02 rms(broyden)= 0.10695E-02 rms(prec ) = 0.15946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8307 6.6664 3.0205 2.3835 2.1058 1.5739 1.1633 1.1633 1.1196 1.1196 0.8268 0.8268 0.9150 0.9150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.07545690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92373530 PAW double counting = 5852.08158010 -5790.69952157 entropy T*S EENTRO = 0.03560647 eigenvalues EBANDS = -564.15610825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66892965 eV energy without entropy = -89.70453612 energy(sigma->0) = -89.68079848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3656308E-03 (-0.1013670E-04) number of electron 49.9999987 magnetization augmentation part 2.0625368 magnetization Broyden mixing: rms(total) = 0.14335E-02 rms(broyden)= 0.14323E-02 rms(prec ) = 0.18676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8373 6.9935 3.6475 2.3836 2.3836 1.7814 1.0802 1.0802 1.0910 1.0910 0.9000 0.8083 0.8083 0.8372 0.8372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.08120566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92406496 PAW double counting = 5853.25861165 -5791.87635037 entropy T*S EENTRO = 0.03563029 eigenvalues EBANDS = -564.15128135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66929529 eV energy without entropy = -89.70492558 energy(sigma->0) = -89.68117205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.6207399E-04 (-0.9349622E-06) number of electron 49.9999987 magnetization augmentation part 2.0626332 magnetization Broyden mixing: rms(total) = 0.91169E-03 rms(broyden)= 0.91160E-03 rms(prec ) = 0.11680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8437 7.4107 3.9608 2.4588 2.4588 1.6867 1.0146 1.0146 1.0299 1.0299 1.0540 1.0540 0.8226 0.8226 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.05767415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92272792 PAW double counting = 5852.89992506 -5791.51743801 entropy T*S EENTRO = 0.03562641 eigenvalues EBANDS = -564.17375978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66935736 eV energy without entropy = -89.70498377 energy(sigma->0) = -89.68123283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3585057E-04 (-0.1726091E-05) number of electron 49.9999987 magnetization augmentation part 2.0627777 magnetization Broyden mixing: rms(total) = 0.23508E-03 rms(broyden)= 0.23364E-03 rms(prec ) = 0.35112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8326 7.4720 4.2232 2.5106 2.5106 1.7171 0.9855 0.9855 1.0397 1.0397 1.1470 1.1470 1.0023 1.0023 0.8924 0.8235 0.8235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.04927825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92232265 PAW double counting = 5852.52959429 -5791.14710922 entropy T*S EENTRO = 0.03561962 eigenvalues EBANDS = -564.18177750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66939321 eV energy without entropy = -89.70501283 energy(sigma->0) = -89.68126642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.4196407E-04 (-0.5898666E-06) number of electron 49.9999987 magnetization augmentation part 2.0627469 magnetization Broyden mixing: rms(total) = 0.21515E-03 rms(broyden)= 0.21499E-03 rms(prec ) = 0.29383E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 7.7412 4.5706 2.7551 2.3325 1.8943 1.8943 0.9707 0.9707 1.0768 1.0768 1.0924 1.0924 0.8248 0.8248 0.9074 0.9074 0.8162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.05042850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92260879 PAW double counting = 5852.20872982 -5790.82643188 entropy T*S EENTRO = 0.03562004 eigenvalues EBANDS = -564.18076863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66943517 eV energy without entropy = -89.70505522 energy(sigma->0) = -89.68130852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1908511E-04 (-0.2445684E-06) number of electron 49.9999987 magnetization augmentation part 2.0627575 magnetization Broyden mixing: rms(total) = 0.23959E-03 rms(broyden)= 0.23956E-03 rms(prec ) = 0.30601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8858 7.8655 4.8160 2.9090 2.3343 2.3343 1.8388 1.0254 1.0254 1.1129 1.1129 1.1122 1.1122 0.8232 0.8232 0.9538 0.9538 0.9213 0.8699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.04856290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92261487 PAW double counting = 5852.12105659 -5790.73876611 entropy T*S EENTRO = 0.03561780 eigenvalues EBANDS = -564.18264969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66945426 eV energy without entropy = -89.70507206 energy(sigma->0) = -89.68132686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.4442666E-05 (-0.9594544E-07) number of electron 49.9999987 magnetization augmentation part 2.0627575 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.58608400 -Hartree energ DENC = -3047.04962420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92265510 PAW double counting = 5852.21923425 -5790.83691901 entropy T*S EENTRO = 0.03561850 eigenvalues EBANDS = -564.18165853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66945870 eV energy without entropy = -89.70507720 energy(sigma->0) = -89.68133153 -------------------------------------------------------------------------------------------------------- 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 -79.6589 2 -79.7133 3 -79.6554 4 -79.8455 5 -93.1015 6 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.984 0.006 4.228 2 1.231 2.977 0.004 4.212 3 1.232 2.988 0.004 4.225 4 1.242 2.979 0.009 4.230 5 0.674 0.970 0.314 1.957 6 0.672 0.972 0.316 1.960 7 0.671 0.970 0.320 1.961 8 0.680 0.956 0.211 1.846 9 0.154 0.001 0.000 0.155 10 0.154 0.001 0.000 0.154 11 0.154 0.001 0.000 0.155 12 0.154 0.001 0.000 0.155 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.152 0.001 0.000 0.153 16 0.154 0.001 0.000 0.154 17 0.150 0.001 0.000 0.151 18 0.147 0.006 0.000 0.154 -------------------------------------------------- tot 9.16 15.81 1.18 26.15 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.391 User time (sec): 160.483 System time (sec): 0.908 Elapsed time (sec): 161.580 Maximum memory used (kb): 884648. Average memory used (kb): N/A Minor page faults: 150699 Major page faults: 0 Voluntary context switches: 4074