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 23:10:55 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 0.472 0.215 0.487- 5 1.65 6 1.65 2 0.556 0.458 0.401- 6 1.64 8 1.64 3 0.332 0.355 0.674- 7 1.65 5 1.65 4 0.366 0.588 0.543- 8 1.64 7 1.64 5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.675- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.503 0.605 0.454- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.333 0.103 0.668- 5 1.49 10 0.216 0.224 0.486- 5 1.50 11 0.662 0.242 0.324- 6 1.48 12 0.697 0.319 0.558- 6 1.49 13 0.150 0.537 0.666- 7 1.49 14 0.354 0.574 0.799- 7 1.49 15 0.333 0.835 0.416- 18 0.74 16 0.477 0.683 0.331- 8 1.48 17 0.605 0.671 0.540- 8 1.49 18 0.320 0.819 0.487- 15 0.74 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471716400 0.215056240 0.487402840 0.555965860 0.458474820 0.401463980 0.332057960 0.355214470 0.674004270 0.366270870 0.588018090 0.543418580 0.334093540 0.221053730 0.578038490 0.601666450 0.306633670 0.443557260 0.297570010 0.516279830 0.674526260 0.502620200 0.604656970 0.454196650 0.332620740 0.102898930 0.668239830 0.216352870 0.223969150 0.485650280 0.662406280 0.242322190 0.324402800 0.697292000 0.319007420 0.557556740 0.150409120 0.537444300 0.666155580 0.354218160 0.573969000 0.799428930 0.333014320 0.835152390 0.415777380 0.476514330 0.682548880 0.330929650 0.605370860 0.670801160 0.539530770 0.319926180 0.819016740 0.486777720 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) 0.47171640 0.21505624 0.48740284 0.55596586 0.45847482 0.40146398 0.33205796 0.35521447 0.67400427 0.36627087 0.58801809 0.54341858 0.33409354 0.22105373 0.57803849 0.60166645 0.30663367 0.44355726 0.29757001 0.51627983 0.67452626 0.50262020 0.60465697 0.45419665 0.33262074 0.10289893 0.66823983 0.21635287 0.22396915 0.48565028 0.66240628 0.24232219 0.32440280 0.69729200 0.31900742 0.55755674 0.15040912 0.53744430 0.66615558 0.35421816 0.57396900 0.79942893 0.33301432 0.83515239 0.41577738 0.47651433 0.68254888 0.33092965 0.60537086 0.67080116 0.53953077 0.31992618 0.81901674 0.48677772 position of ions in cartesian coordinates (Angst): 4.71716400 2.15056240 4.87402840 5.55965860 4.58474820 4.01463980 3.32057960 3.55214470 6.74004270 3.66270870 5.88018090 5.43418580 3.34093540 2.21053730 5.78038490 6.01666450 3.06633670 4.43557260 2.97570010 5.16279830 6.74526260 5.02620200 6.04656970 4.54196650 3.32620740 1.02898930 6.68239830 2.16352870 2.23969150 4.85650280 6.62406280 2.42322190 3.24402800 6.97292000 3.19007420 5.57556740 1.50409120 5.37444300 6.66155580 3.54218160 5.73969000 7.99428930 3.33014320 8.35152390 4.15777380 4.76514330 6.82548880 3.30929650 6.05370860 6.70801160 5.39530770 3.19926180 8.19016740 4.86777720 -------------------------------------------------------------------------------------------------------- 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 1345 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 : 624 total energy-change (2. order) : 0.3759349E+03 (-0.1427970E+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 = 1098.41813566 -Hartree energ DENC = -2889.51806130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21168702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00552385 eigenvalues EBANDS = -265.90720940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.93489382 eV energy without entropy = 375.92936997 energy(sigma->0) = 375.93305253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3721707E+03 (-0.3584984E+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 = 1098.41813566 -Hartree energ DENC = -2889.51806130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21168702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00549466 eigenvalues EBANDS = -638.07786308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.76421096 eV energy without entropy = 3.75871629 energy(sigma->0) = 3.76237940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1005094E+03 (-0.1001781E+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 = 1098.41813566 -Hartree energ DENC = -2889.51806130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21168702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01533363 eigenvalues EBANDS = -738.59705676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74514377 eV energy without entropy = -96.76047739 energy(sigma->0) = -96.75025497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4343409E+01 (-0.4333401E+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 = 1098.41813566 -Hartree energ DENC = -2889.51806130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21168702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02040665 eigenvalues EBANDS = -742.94553855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08855252 eV energy without entropy = -101.10895918 energy(sigma->0) = -101.09535474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8488440E-01 (-0.8484941E-01) number of electron 49.9999892 magnetization augmentation part 2.6960923 magnetization Broyden mixing: rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01 rms(prec ) = 0.27695E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -2889.51806130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21168702 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01997350 eigenvalues EBANDS = -743.02998980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.17343693 eV energy without entropy = -101.19341043 energy(sigma->0) = -101.18009476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8614878E+01 (-0.3082496E+01) number of electron 49.9999907 magnetization augmentation part 2.1271430 magnetization Broyden mixing: rms(total) = 0.11890E+01 rms(broyden)= 0.11886E+01 rms(prec ) = 0.13217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -2991.19319567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00726333 PAW double counting = 3152.46628927 -3090.84830098 entropy T*S EENTRO = 0.01769057 eigenvalues EBANDS = -638.06159242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55855904 eV energy without entropy = -92.57624961 energy(sigma->0) = -92.56445590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8697291E+00 (-0.1677428E+00) number of electron 49.9999908 magnetization augmentation part 2.0418722 magnetization Broyden mixing: rms(total) = 0.48059E+00 rms(broyden)= 0.48053E+00 rms(prec ) = 0.58531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.1098 1.4447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3017.59429502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.16708070 PAW double counting = 4862.55898788 -4801.06156590 entropy T*S EENTRO = 0.01551237 eigenvalues EBANDS = -612.82783679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68882991 eV energy without entropy = -91.70434228 energy(sigma->0) = -91.69400070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3796712E+00 (-0.5608380E-01) number of electron 49.9999908 magnetization augmentation part 2.0609152 magnetization Broyden mixing: rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00 rms(prec ) = 0.22246E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.1882 1.1107 1.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3033.44690083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47067079 PAW double counting = 5630.93598806 -5569.44905206 entropy T*S EENTRO = 0.01421107 eigenvalues EBANDS = -597.88736257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30915869 eV energy without entropy = -91.32336976 energy(sigma->0) = -91.31389571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8347835E-01 (-0.1286109E-01) number of electron 49.9999908 magnetization augmentation part 2.0629906 magnetization Broyden mixing: rms(total) = 0.42739E-01 rms(broyden)= 0.42716E-01 rms(prec ) = 0.86826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 2.4696 1.0951 1.0951 1.7164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3049.29232794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46488725 PAW double counting = 5929.03586186 -5867.60214925 entropy T*S EENTRO = 0.01410710 eigenvalues EBANDS = -582.89934621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22568034 eV energy without entropy = -91.23978744 energy(sigma->0) = -91.23038270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9570315E-02 (-0.4751820E-02) number of electron 49.9999909 magnetization augmentation part 2.0521510 magnetization Broyden mixing: rms(total) = 0.30972E-01 rms(broyden)= 0.30959E-01 rms(prec ) = 0.53999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6561 2.5094 2.5094 0.9472 1.1572 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3059.65404067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87169663 PAW double counting = 5943.64282423 -5882.22460831 entropy T*S EENTRO = 0.01432605 eigenvalues EBANDS = -572.91959481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21611002 eV energy without entropy = -91.23043607 energy(sigma->0) = -91.22088537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4896208E-02 (-0.1491386E-02) number of electron 49.9999908 magnetization augmentation part 2.0602814 magnetization Broyden mixing: rms(total) = 0.16650E-01 rms(broyden)= 0.16642E-01 rms(prec ) = 0.31122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6940 2.8559 2.0400 2.0400 0.9384 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3060.78907180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75807234 PAW double counting = 5849.42664919 -5787.95794964 entropy T*S EENTRO = 0.01426905 eigenvalues EBANDS = -571.72626223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22100623 eV energy without entropy = -91.23527528 energy(sigma->0) = -91.22576258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2871617E-02 (-0.3290057E-03) number of electron 49.9999908 magnetization augmentation part 2.0608698 magnetization Broyden mixing: rms(total) = 0.13218E-01 rms(broyden)= 0.13218E-01 rms(prec ) = 0.20876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8161 3.7666 2.6234 1.9691 0.9611 1.0829 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3063.83355976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86233484 PAW double counting = 5873.96739290 -5812.49594964 entropy T*S EENTRO = 0.01422617 eigenvalues EBANDS = -568.79160922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22387785 eV energy without entropy = -91.23810402 energy(sigma->0) = -91.22861991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.4034202E-02 (-0.2504505E-03) number of electron 49.9999909 magnetization augmentation part 2.0567267 magnetization Broyden mixing: rms(total) = 0.52056E-02 rms(broyden)= 0.51987E-02 rms(prec ) = 0.92071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8570 4.5172 2.5891 2.1450 1.3931 1.1419 1.1419 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3065.54454207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88689552 PAW double counting = 5879.58863334 -5818.12205778 entropy T*S EENTRO = 0.01427673 eigenvalues EBANDS = -567.10440465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22791205 eV energy without entropy = -91.24218878 energy(sigma->0) = -91.23267096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2868451E-02 (-0.4633645E-04) number of electron 49.9999909 magnetization augmentation part 2.0567083 magnetization Broyden mixing: rms(total) = 0.41158E-02 rms(broyden)= 0.41150E-02 rms(prec ) = 0.62089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9993 5.8281 2.7310 2.4884 1.6799 0.9140 1.0761 1.0761 1.1002 1.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.09411532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89490810 PAW double counting = 5885.52261548 -5824.05619713 entropy T*S EENTRO = 0.01430156 eigenvalues EBANDS = -566.56558007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23078050 eV energy without entropy = -91.24508207 energy(sigma->0) = -91.23554769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2281521E-02 (-0.2146002E-04) number of electron 49.9999909 magnetization augmentation part 2.0567765 magnetization Broyden mixing: rms(total) = 0.31085E-02 rms(broyden)= 0.31084E-02 rms(prec ) = 0.42457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0266 6.4365 2.8214 2.4728 2.0376 1.1654 1.1654 0.9523 1.0233 1.0959 1.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.31007816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89643010 PAW double counting = 5885.26591200 -5823.80085937 entropy T*S EENTRO = 0.01429892 eigenvalues EBANDS = -566.35205237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23306202 eV energy without entropy = -91.24736094 energy(sigma->0) = -91.23782833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1005632E-02 (-0.3379944E-04) number of electron 49.9999908 magnetization augmentation part 2.0583243 magnetization Broyden mixing: rms(total) = 0.25541E-02 rms(broyden)= 0.25520E-02 rms(prec ) = 0.32770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0379 6.9011 3.2053 2.5543 2.0134 1.1816 1.1816 1.2005 0.9340 0.9340 1.1556 1.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.04549174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87779396 PAW double counting = 5876.05468087 -5814.58602318 entropy T*S EENTRO = 0.01428158 eigenvalues EBANDS = -566.60259601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23406766 eV energy without entropy = -91.24834924 energy(sigma->0) = -91.23882818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2782710E-03 (-0.5423632E-05) number of electron 49.9999908 magnetization augmentation part 2.0579164 magnetization Broyden mixing: rms(total) = 0.11945E-02 rms(broyden)= 0.11942E-02 rms(prec ) = 0.15362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0978 7.3314 3.8903 2.6864 2.2737 1.7908 1.1810 1.1810 1.1011 1.1011 0.8816 0.8816 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.10802213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88150907 PAW double counting = 5878.88923847 -5817.42194822 entropy T*S EENTRO = 0.01429795 eigenvalues EBANDS = -566.54270793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23434593 eV energy without entropy = -91.24864388 energy(sigma->0) = -91.23911191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.2149576E-03 (-0.4012991E-05) number of electron 49.9999908 magnetization augmentation part 2.0576475 magnetization Broyden mixing: rms(total) = 0.68306E-03 rms(broyden)= 0.68268E-03 rms(prec ) = 0.86212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0151 7.3902 4.0708 2.6434 2.3803 1.8343 1.1250 1.1250 1.0418 1.0418 0.9080 0.9080 0.8638 0.8638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.08489220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88094053 PAW double counting = 5879.39330148 -5817.92607839 entropy T*S EENTRO = 0.01429741 eigenvalues EBANDS = -566.56541658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23456088 eV energy without entropy = -91.24885830 energy(sigma->0) = -91.23932669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2997086E-04 (-0.4468029E-06) number of electron 49.9999909 magnetization augmentation part 2.0575977 magnetization Broyden mixing: rms(total) = 0.32126E-03 rms(broyden)= 0.32106E-03 rms(prec ) = 0.42426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0237 7.6173 4.1798 2.6022 2.4693 1.8116 1.2094 1.2094 1.1469 1.1469 1.1090 0.9548 0.9548 0.9602 0.9602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.07651995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88061908 PAW double counting = 5879.38687209 -5817.91965877 entropy T*S EENTRO = 0.01429187 eigenvalues EBANDS = -566.57348203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23459085 eV energy without entropy = -91.24888273 energy(sigma->0) = -91.23935481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.4296035E-04 (-0.9448264E-06) number of electron 49.9999909 magnetization augmentation part 2.0576239 magnetization Broyden mixing: rms(total) = 0.46710E-03 rms(broyden)= 0.46687E-03 rms(prec ) = 0.59684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0413 7.8135 4.6963 2.6866 2.6866 1.8878 1.8878 0.9555 0.9555 1.1002 1.1002 1.0810 1.0810 0.9260 0.9260 0.8351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.07165937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88046545 PAW double counting = 5879.63655065 -5818.16934979 entropy T*S EENTRO = 0.01428972 eigenvalues EBANDS = -566.57821733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23463382 eV energy without entropy = -91.24892354 energy(sigma->0) = -91.23939706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1387143E-04 (-0.2186397E-06) number of electron 49.9999909 magnetization augmentation part 2.0576043 magnetization Broyden mixing: rms(total) = 0.29782E-03 rms(broyden)= 0.29781E-03 rms(prec ) = 0.37623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0171 7.9191 4.8545 2.8154 2.6020 2.0061 2.0061 1.0690 1.0690 1.1204 1.1204 1.0498 1.0498 0.9304 0.9304 0.8658 0.8658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.07885775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88089766 PAW double counting = 5880.16632901 -5818.69927256 entropy T*S EENTRO = 0.01429273 eigenvalues EBANDS = -566.57132363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23464769 eV energy without entropy = -91.24894042 energy(sigma->0) = -91.23941193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.3971488E-05 (-0.3369656E-06) number of electron 49.9999909 magnetization augmentation part 2.0576043 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.41813566 -Hartree energ DENC = -3066.08671947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88136151 PAW double counting = 5880.41591316 -5818.94898771 entropy T*S EENTRO = 0.01429492 eigenvalues EBANDS = -566.56380093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23465166 eV energy without entropy = -91.24894657 energy(sigma->0) = -91.23941663 -------------------------------------------------------------------------------------------------------- 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 -79.6685 2 -79.6743 3 -79.7423 4 -79.7617 5 -93.1688 6 -93.1147 7 -93.2075 8 -93.1097 9 -39.6852 10 -39.6640 11 -39.6894 12 -39.6293 13 -39.7488 14 -39.7406 15 -40.4221 16 -39.6557 17 -39.6394 18 -40.4453 E-fermi : -5.7338 XC(G=0): -2.5822 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3342 2.00000 2 -23.8056 2.00000 3 -23.7844 2.00000 4 -23.2422 2.00000 5 -14.2541 2.00000 6 -13.0303 2.00000 7 -13.0186 2.00000 8 -11.0287 2.00000 9 -10.3537 2.00000 10 -9.7876 2.00000 11 -9.5575 2.00000 12 -9.2444 2.00000 13 -9.1674 2.00000 14 -8.8947 2.00000 15 -8.7003 2.00000 16 -8.4676 2.00000 17 -8.0572 2.00000 18 -7.7112 2.00000 19 -7.5983 2.00000 20 -7.1524 2.00000 21 -6.9400 2.00000 22 -6.8086 2.00000 23 -6.2450 2.00180 24 -6.1850 2.00642 25 -5.8984 1.99125 26 0.1840 0.00000 27 0.4152 0.00000 28 0.4428 0.00000 29 0.6150 0.00000 30 0.7834 0.00000 31 1.2915 0.00000 32 1.4036 0.00000 33 1.4956 0.00000 34 1.5430 0.00000 35 1.7736 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3347 2.00000 2 -23.8060 2.00000 3 -23.7850 2.00000 4 -23.2428 2.00000 5 -14.2542 2.00000 6 -13.0308 2.00000 7 -13.0188 2.00000 8 -11.0293 2.00000 9 -10.3524 2.00000 10 -9.7889 2.00000 11 -9.5580 2.00000 12 -9.2450 2.00000 13 -9.1687 2.00000 14 -8.8948 2.00000 15 -8.7003 2.00000 16 -8.4682 2.00000 17 -8.0576 2.00000 18 -7.7120 2.00000 19 -7.5993 2.00000 20 -7.1537 2.00000 21 -6.9412 2.00000 22 -6.8098 2.00000 23 -6.2408 2.00198 24 -6.1861 2.00629 25 -5.9049 2.00573 26 0.3202 0.00000 27 0.3571 0.00000 28 0.5679 0.00000 29 0.6644 0.00000 30 0.7486 0.00000 31 0.9408 0.00000 32 1.3717 0.00000 33 1.4299 0.00000 34 1.7045 0.00000 35 1.7233 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 ----------------------------------------------------------------------------------------------- -.355E+02 0.194E+03 0.661E+02 0.370E+02 -.213E+03 -.753E+02 -.150E+01 0.188E+02 0.931E+01 0.374E-04 -.588E-03 -.195E-03 -.116E+03 -.421E+02 0.169E+03 0.118E+03 0.435E+02 -.188E+03 -.145E+01 -.141E+01 0.191E+02 0.118E-04 0.697E-04 -.465E-03 0.648E+02 0.620E+02 -.192E+03 -.585E+02 -.675E+02 0.210E+03 -.638E+01 0.554E+01 -.186E+02 0.265E-04 -.165E-03 0.314E-03 0.988E+02 -.152E+03 0.123E+02 -.112E+03 0.163E+03 -.201E+02 0.134E+02 -.105E+02 0.794E+01 -.484E-03 0.534E-03 -.316E-03 0.118E+03 0.139E+03 -.166E+02 -.120E+03 -.141E+03 0.167E+02 0.257E+01 0.217E+01 -.955E-01 0.482E-03 0.598E-04 -.165E-03 -.170E+03 0.758E+02 0.386E+02 0.173E+03 -.763E+02 -.385E+02 -.337E+01 0.409E+00 -.403E-01 -.536E-03 -.124E-03 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2.21054 5.78038 0.024704 -0.045718 -0.024341 6.01666 3.06634 4.43557 -0.015190 -0.071498 0.040646 2.97570 5.16280 6.74526 0.028004 -0.063140 -0.043773 5.02620 6.04657 4.54197 0.294732 0.001468 -0.193128 3.32621 1.02899 6.68240 -0.015572 0.008281 -0.046612 2.16353 2.23969 4.85650 0.098574 -0.017131 0.070817 6.62406 2.42322 3.24403 0.011106 -0.009918 0.023399 6.97292 3.19007 5.57557 -0.018599 -0.114313 -0.005066 1.50409 5.37444 6.66156 0.038839 -0.006191 -0.029073 3.54218 5.73969 7.99429 0.005938 -0.023426 -0.014399 3.33014 8.35152 4.15777 0.001372 0.266354 -0.346922 4.76514 6.82549 3.30930 -0.080041 -0.002508 0.029166 6.05371 6.70801 5.39531 0.052241 -0.034802 -0.004214 3.19926 8.19017 4.86778 -0.158280 0.083068 0.337533 ----------------------------------------------------------------------------------- total drift: 0.017422 -0.003348 0.008170 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2346516580 eV energy without entropy= -91.2489465746 energy(sigma->0) = -91.23941663 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.967 0.005 4.209 2 1.237 2.975 0.005 4.217 3 1.237 2.968 0.005 4.211 4 1.236 2.978 0.005 4.219 5 0.672 0.951 0.300 1.923 6 0.672 0.956 0.305 1.933 7 0.673 0.955 0.303 1.931 8 0.674 0.960 0.309 1.943 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.160 0.001 0.000 0.161 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.161 -------------------------------------------------- tot 9.17 15.72 1.24 26.13 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): 157.386 User time (sec): 156.562 System time (sec): 0.824 Elapsed time (sec): 157.592 Maximum memory used (kb): 887152. Average memory used (kb): N/A Minor page faults: 172383 Major page faults: 0 Voluntary context switches: 4571