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 02:04:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.221 0.489- 6 1.64 5 1.65 2 0.566 0.459 0.403- 8 1.64 6 1.64 3 0.326 0.351 0.678- 7 1.65 5 1.65 4 0.372 0.581 0.545- 7 1.64 8 1.65 5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.508 0.604 0.453- 16 1.48 17 1.50 2 1.64 4 1.65 9 0.329 0.098 0.661- 5 1.49 10 0.216 0.227 0.483- 5 1.49 11 0.663 0.239 0.326- 6 1.48 12 0.700 0.313 0.560- 6 1.49 13 0.154 0.540 0.665- 7 1.49 14 0.357 0.569 0.801- 7 1.49 15 0.333 0.859 0.425- 18 0.75 16 0.474 0.680 0.331- 8 1.48 17 0.609 0.676 0.536- 8 1.50 18 0.297 0.816 0.476- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471181370 0.220874480 0.489471610 0.565961990 0.459341210 0.402605110 0.325833510 0.350712520 0.678298030 0.372051120 0.580517780 0.544797130 0.331928400 0.220786690 0.577192080 0.604923610 0.305760490 0.445458460 0.299870000 0.513194780 0.675883600 0.507588620 0.603990940 0.453424950 0.328601730 0.098128310 0.661175330 0.216375350 0.227042140 0.482824520 0.662514520 0.239105160 0.326202580 0.700223470 0.312893230 0.559865190 0.154097460 0.539958670 0.665411460 0.356997400 0.569049010 0.801263320 0.332565090 0.858871170 0.424924110 0.473500430 0.680080590 0.330650780 0.609337930 0.676139760 0.536095000 0.296534200 0.816071060 0.475514690 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) 0.47118137 0.22087448 0.48947161 0.56596199 0.45934121 0.40260511 0.32583351 0.35071252 0.67829803 0.37205112 0.58051778 0.54479713 0.33192840 0.22078669 0.57719208 0.60492361 0.30576049 0.44545846 0.29987000 0.51319478 0.67588360 0.50758862 0.60399094 0.45342495 0.32860173 0.09812831 0.66117533 0.21637535 0.22704214 0.48282452 0.66251452 0.23910516 0.32620258 0.70022347 0.31289323 0.55986519 0.15409746 0.53995867 0.66541146 0.35699740 0.56904901 0.80126332 0.33256509 0.85887117 0.42492411 0.47350043 0.68008059 0.33065078 0.60933793 0.67613976 0.53609500 0.29653420 0.81607106 0.47551469 position of ions in cartesian coordinates (Angst): 4.71181370 2.20874480 4.89471610 5.65961990 4.59341210 4.02605110 3.25833510 3.50712520 6.78298030 3.72051120 5.80517780 5.44797130 3.31928400 2.20786690 5.77192080 6.04923610 3.05760490 4.45458460 2.99870000 5.13194780 6.75883600 5.07588620 6.03990940 4.53424950 3.28601730 0.98128310 6.61175330 2.16375350 2.27042140 4.82824520 6.62514520 2.39105160 3.26202580 7.00223470 3.12893230 5.59865190 1.54097460 5.39958670 6.65411460 3.56997400 5.69049010 8.01263320 3.32565090 8.58871170 4.24924110 4.73500430 6.80080590 3.30650780 6.09337930 6.76139760 5.36095000 2.96534200 8.16071060 4.75514690 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3750765E+03 (-0.1427831E+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 = 1085.96399739 -Hartree energ DENC = -2877.48451023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13007583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00601844 eigenvalues EBANDS = -266.26386084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.07653858 eV energy without entropy = 375.07052014 energy(sigma->0) = 375.07453243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3717710E+03 (-0.3589056E+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 = 1085.96399739 -Hartree energ DENC = -2877.48451023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13007583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00469789 eigenvalues EBANDS = -638.03349899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30557988 eV energy without entropy = 3.30088199 energy(sigma->0) = 3.30401392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1000540E+03 (-0.9971509E+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 = 1085.96399739 -Hartree energ DENC = -2877.48451023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13007583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01522584 eigenvalues EBANDS = -738.09797974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74837293 eV energy without entropy = -96.76359876 energy(sigma->0) = -96.75344821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4407694E+01 (-0.4397119E+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 = 1085.96399739 -Hartree energ DENC = -2877.48451023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13007583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01958444 eigenvalues EBANDS = -742.51003232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15606690 eV energy without entropy = -101.17565134 energy(sigma->0) = -101.16259504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8728651E-01 (-0.8725280E-01) number of electron 50.0000100 magnetization augmentation part 2.6985333 magnetization Broyden mixing: rms(total) = 0.22668E+01 rms(broyden)= 0.22659E+01 rms(prec ) = 0.27693E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -2877.48451023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13007583 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01919227 eigenvalues EBANDS = -742.59692666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24335341 eV energy without entropy = -101.26254569 energy(sigma->0) = -101.24975084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8629811E+01 (-0.3083636E+01) number of electron 50.0000083 magnetization augmentation part 2.1304156 magnetization Broyden mixing: rms(total) = 0.11870E+01 rms(broyden)= 0.11866E+01 rms(prec ) = 0.13192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 1.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -2979.31200856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93937627 PAW double counting = 3153.75066046 -3092.13774295 entropy T*S EENTRO = 0.01981035 eigenvalues EBANDS = -637.47278633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.61354218 eV energy without entropy = -92.63335253 energy(sigma->0) = -92.62014563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8599063E+00 (-0.1708388E+00) number of electron 50.0000082 magnetization augmentation part 2.0436641 magnetization Broyden mixing: rms(total) = 0.47981E+00 rms(broyden)= 0.47974E+00 rms(prec ) = 0.58395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1168 1.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3005.77640474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10836787 PAW double counting = 4865.36852849 -4803.88053646 entropy T*S EENTRO = 0.01699563 eigenvalues EBANDS = -612.18973524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75363586 eV energy without entropy = -91.77063149 energy(sigma->0) = -91.75930107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3767231E+00 (-0.5515262E-01) number of electron 50.0000083 magnetization augmentation part 2.0631834 magnetization Broyden mixing: rms(total) = 0.16285E+00 rms(broyden)= 0.16283E+00 rms(prec ) = 0.22229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.1931 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3021.37106502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40044308 PAW double counting = 5628.56918925 -5567.09053831 entropy T*S EENTRO = 0.01513062 eigenvalues EBANDS = -597.49922099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37691279 eV energy without entropy = -91.39204341 energy(sigma->0) = -91.38195633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8263156E-01 (-0.1310046E-01) number of electron 50.0000083 magnetization augmentation part 2.0653122 magnetization Broyden mixing: rms(total) = 0.42333E-01 rms(broyden)= 0.42312E-01 rms(prec ) = 0.85752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 2.4582 1.0971 1.0971 1.7116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3037.19311686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40165479 PAW double counting = 5931.14440997 -5869.71921652 entropy T*S EENTRO = 0.01505276 eigenvalues EBANDS = -582.54221394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29428123 eV energy without entropy = -91.30933399 energy(sigma->0) = -91.29929881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8880920E-02 (-0.4638530E-02) number of electron 50.0000083 magnetization augmentation part 2.0545667 magnetization Broyden mixing: rms(total) = 0.30559E-01 rms(broyden)= 0.30547E-01 rms(prec ) = 0.53292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.4986 2.4986 0.9525 1.1619 1.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3047.32605667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80028357 PAW double counting = 5945.24819036 -5883.83859562 entropy T*S EENTRO = 0.01548678 eigenvalues EBANDS = -572.78385731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28540031 eV energy without entropy = -91.30088709 energy(sigma->0) = -91.29056257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4713609E-02 (-0.1373716E-02) number of electron 50.0000083 magnetization augmentation part 2.0621470 magnetization Broyden mixing: rms(total) = 0.15147E-01 rms(broyden)= 0.15139E-01 rms(prec ) = 0.30122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 2.7901 1.9523 1.9523 0.9512 1.1586 1.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3048.45888178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69705431 PAW double counting = 5858.40584590 -5796.94742050 entropy T*S EENTRO = 0.01539806 eigenvalues EBANDS = -571.60125850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29011392 eV energy without entropy = -91.30551198 energy(sigma->0) = -91.29524660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2858015E-02 (-0.2931783E-03) number of electron 50.0000083 magnetization augmentation part 2.0625049 magnetization Broyden mixing: rms(total) = 0.11455E-01 rms(broyden)= 0.11454E-01 rms(prec ) = 0.19663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7689 3.5670 2.5597 1.9735 0.9997 0.9997 1.1413 1.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3051.40216782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79862527 PAW double counting = 5879.63828450 -5818.17807364 entropy T*S EENTRO = 0.01535454 eigenvalues EBANDS = -568.76414336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29297193 eV energy without entropy = -91.30832647 energy(sigma->0) = -91.29809011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.3515046E-02 (-0.1411917E-03) number of electron 50.0000083 magnetization augmentation part 2.0601627 magnetization Broyden mixing: rms(total) = 0.46726E-02 rms(broyden)= 0.46697E-02 rms(prec ) = 0.92483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8320 4.2115 2.5156 2.1476 1.3833 0.9421 1.0997 1.1783 1.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3052.98193347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81399503 PAW double counting = 5879.95946116 -5818.50019547 entropy T*S EENTRO = 0.01541256 eigenvalues EBANDS = -567.20237537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29648698 eV energy without entropy = -91.31189954 energy(sigma->0) = -91.30162450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3380319E-02 (-0.7469041E-04) number of electron 50.0000083 magnetization augmentation part 2.0594372 magnetization Broyden mixing: rms(total) = 0.37352E-02 rms(broyden)= 0.37324E-02 rms(prec ) = 0.59926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8963 5.3480 2.6449 2.3794 1.4580 0.9077 1.0969 1.0969 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.66426896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82310429 PAW double counting = 5886.84884313 -5825.39117267 entropy T*S EENTRO = 0.01545852 eigenvalues EBANDS = -566.53098020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29986730 eV energy without entropy = -91.31532582 energy(sigma->0) = -91.30502014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1454940E-02 (-0.2063120E-04) number of electron 50.0000083 magnetization augmentation part 2.0587254 magnetization Broyden mixing: rms(total) = 0.42039E-02 rms(broyden)= 0.42033E-02 rms(prec ) = 0.56570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9557 6.0702 2.7745 2.3304 1.8922 1.1949 1.1949 0.9400 0.9400 1.1102 1.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.93797269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83154945 PAW double counting = 5890.21367684 -5828.75815809 entropy T*S EENTRO = 0.01544279 eigenvalues EBANDS = -566.26500912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30132224 eV energy without entropy = -91.31676503 energy(sigma->0) = -91.30646983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1332396E-02 (-0.4199138E-04) number of electron 50.0000083 magnetization augmentation part 2.0600687 magnetization Broyden mixing: rms(total) = 0.20934E-02 rms(broyden)= 0.20902E-02 rms(prec ) = 0.29544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0018 6.8614 3.2005 2.5388 1.9328 1.1585 1.1585 1.2123 0.9674 0.9471 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.74138793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81472864 PAW double counting = 5881.58484841 -5820.12595146 entropy T*S EENTRO = 0.01540376 eigenvalues EBANDS = -566.44944463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30265463 eV energy without entropy = -91.31805839 energy(sigma->0) = -91.30778922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3939617E-03 (-0.8506158E-05) number of electron 50.0000083 magnetization augmentation part 2.0602530 magnetization Broyden mixing: rms(total) = 0.14042E-02 rms(broyden)= 0.14036E-02 rms(prec ) = 0.18477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9682 6.9836 3.3211 2.5877 2.1304 1.5416 1.0307 1.0307 1.1242 1.1242 0.9038 0.9203 0.9203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.74376902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81411803 PAW double counting = 5882.46892662 -5821.01038311 entropy T*S EENTRO = 0.01542245 eigenvalues EBANDS = -566.44651215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30304859 eV energy without entropy = -91.31847104 energy(sigma->0) = -91.30818941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2672045E-03 (-0.4289824E-05) number of electron 50.0000083 magnetization augmentation part 2.0601777 magnetization Broyden mixing: rms(total) = 0.12047E-02 rms(broyden)= 0.12043E-02 rms(prec ) = 0.14751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0102 7.1974 3.9829 2.5996 2.4492 1.7845 1.1620 1.1620 1.0850 1.0850 0.9149 0.9149 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.70577153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81212090 PAW double counting = 5881.75083018 -5820.29219519 entropy T*S EENTRO = 0.01542595 eigenvalues EBANDS = -566.48287470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30331580 eV energy without entropy = -91.31874175 energy(sigma->0) = -91.30845778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1000832E-03 (-0.1294896E-05) number of electron 50.0000083 magnetization augmentation part 2.0599567 magnetization Broyden mixing: rms(total) = 0.56597E-03 rms(broyden)= 0.56580E-03 rms(prec ) = 0.73415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0205 7.5732 4.3090 2.7632 2.3257 1.9068 0.9787 0.9787 1.1692 1.1692 1.1158 1.1158 0.9430 0.9693 0.9693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.71690207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81319565 PAW double counting = 5882.94518803 -5821.48708139 entropy T*S EENTRO = 0.01542745 eigenvalues EBANDS = -566.47239214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30341588 eV energy without entropy = -91.31884334 energy(sigma->0) = -91.30855837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3269258E-04 (-0.7617751E-06) number of electron 50.0000083 magnetization augmentation part 2.0598404 magnetization Broyden mixing: rms(total) = 0.16035E-03 rms(broyden)= 0.15979E-03 rms(prec ) = 0.24273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0359 7.8010 4.5779 2.6794 2.6794 1.8391 1.8209 0.9643 0.9643 1.1633 1.1633 1.0995 1.0995 0.9184 0.9184 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.72658769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81407482 PAW double counting = 5883.27801205 -5821.82006600 entropy T*S EENTRO = 0.01542262 eigenvalues EBANDS = -566.46345295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30344857 eV energy without entropy = -91.31887119 energy(sigma->0) = -91.30858945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.2412572E-04 (-0.6436945E-06) number of electron 50.0000083 magnetization augmentation part 2.0598659 magnetization Broyden mixing: rms(total) = 0.32760E-03 rms(broyden)= 0.32746E-03 rms(prec ) = 0.41152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9999 7.8900 4.8089 2.7476 2.7476 2.0277 1.8550 0.9692 0.9692 1.1501 1.1501 1.0593 1.0593 0.9132 0.9132 0.8692 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.71850275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81366747 PAW double counting = 5883.13300062 -5821.67495963 entropy T*S EENTRO = 0.01542036 eigenvalues EBANDS = -566.47124735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30347270 eV energy without entropy = -91.31889306 energy(sigma->0) = -91.30861282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3934989E-05 (-0.1000357E-06) number of electron 50.0000083 magnetization augmentation part 2.0598659 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1085.96399739 -Hartree energ DENC = -3053.71933339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81371195 PAW double counting = 5883.17922472 -5821.72119436 entropy T*S EENTRO = 0.01542127 eigenvalues EBANDS = -566.47045542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30347663 eV energy without entropy = -91.31889791 energy(sigma->0) = -91.30861706 -------------------------------------------------------------------------------------------------------- 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 -79.6900 2 -79.6973 3 -79.7106 4 -79.7494 5 -93.1474 6 -93.1282 7 -93.1585 8 -93.1705 9 -39.6857 10 -39.6417 11 -39.7010 12 -39.6578 13 -39.6967 14 -39.7109 15 -40.3586 16 -39.6830 17 -39.6729 18 -40.3810 E-fermi : -5.7419 XC(G=0): -2.5917 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3239 2.00000 2 -23.8002 2.00000 3 -23.7822 2.00000 4 -23.2372 2.00000 5 -14.2767 2.00000 6 -13.0814 2.00000 7 -12.9972 2.00000 8 -11.0439 2.00000 9 -10.3123 2.00000 10 -9.7010 2.00000 11 -9.5018 2.00000 12 -9.2243 2.00000 13 -9.1609 2.00000 14 -8.9196 2.00000 15 -8.7352 2.00000 16 -8.4931 2.00000 17 -8.0903 2.00000 18 -7.6685 2.00000 19 -7.6310 2.00000 20 -7.1604 2.00000 21 -6.9529 2.00000 22 -6.8229 2.00000 23 -6.2130 2.00431 24 -6.1864 2.00730 25 -5.9041 1.98582 26 0.1848 0.00000 27 0.3725 0.00000 28 0.4805 0.00000 29 0.5929 0.00000 30 0.7655 0.00000 31 1.3007 0.00000 32 1.4216 0.00000 33 1.4962 0.00000 34 1.5398 0.00000 35 1.7479 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3243 2.00000 2 -23.8006 2.00000 3 -23.7826 2.00000 4 -23.2377 2.00000 5 -14.2769 2.00000 6 -13.0819 2.00000 7 -12.9974 2.00000 8 -11.0445 2.00000 9 -10.3107 2.00000 10 -9.7030 2.00000 11 -9.5019 2.00000 12 -9.2247 2.00000 13 -9.1621 2.00000 14 -8.9200 2.00000 15 -8.7353 2.00000 16 -8.4937 2.00000 17 -8.0910 2.00000 18 -7.6692 2.00000 19 -7.6320 2.00000 20 -7.1615 2.00000 21 -6.9538 2.00000 22 -6.8240 2.00000 23 -6.2109 2.00449 24 -6.1855 2.00742 25 -5.9111 2.00178 26 0.2907 0.00000 27 0.3613 0.00000 28 0.5655 0.00000 29 0.6553 0.00000 30 0.7455 0.00000 31 0.9638 0.00000 32 1.3700 0.00000 33 1.5014 0.00000 34 1.6492 0.00000 35 1.7113 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.336E+02 0.188E+03 0.648E+02 0.345E+02 -.205E+03 -.735E+02 -.994E+00 0.164E+02 0.873E+01 0.759E-04 0.428E-03 0.392E-03 -.127E+03 -.452E+02 0.165E+03 0.131E+03 0.468E+02 -.184E+03 -.355E+01 -.159E+01 0.188E+02 0.192E-03 0.332E-03 -.647E-03 0.743E+02 0.652E+02 -.195E+03 -.704E+02 -.717E+02 0.215E+03 -.386E+01 0.647E+01 -.200E+02 -.597E-04 -.668E-04 0.837E-03 0.908E+02 -.151E+03 0.126E+02 -.103E+03 0.160E+03 -.209E+02 0.121E+02 -.842E+01 0.816E+01 -.952E-04 0.280E-03 0.483E-05 0.117E+03 0.141E+03 -.109E+02 -.119E+03 -.143E+03 0.107E+02 0.275E+01 0.199E+01 0.107E+00 -.126E-02 0.475E-03 0.131E-02 -.169E+03 0.799E+02 0.371E+02 0.172E+03 -.807E+02 -.370E+02 -.328E+01 0.768E+00 -.758E-01 0.101E-02 0.142E-02 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(eV) --------------------------------------------------- free energy TOTEN = -91.3034766344 eV energy without entropy= -91.3188979066 energy(sigma->0) = -91.30861706 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.236 2.976 0.005 4.217 3 1.238 2.969 0.005 4.212 4 1.234 2.975 0.005 4.215 5 0.672 0.953 0.303 1.928 6 0.672 0.957 0.307 1.937 7 0.673 0.958 0.307 1.938 8 0.672 0.952 0.303 1.927 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.379 User time (sec): 157.671 System time (sec): 0.708 Elapsed time (sec): 158.497 Maximum memory used (kb): 885816. Average memory used (kb): N/A Minor page faults: 144282 Major page faults: 0 Voluntary context switches: 1891