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 01:25:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.224 0.492- 5 1.64 6 1.64 2 0.562 0.466 0.405- 8 1.63 6 1.63 3 0.325 0.352 0.678- 5 1.64 7 1.64 4 0.371 0.582 0.544- 8 1.65 7 1.65 5 0.331 0.222 0.579- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.601 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.298 0.515 0.676- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.504 0.611 0.451- 17 1.48 16 1.48 2 1.63 4 1.65 9 0.328 0.100 0.663- 5 1.48 10 0.216 0.229 0.485- 5 1.48 11 0.658 0.252 0.324- 6 1.48 12 0.697 0.318 0.560- 6 1.49 13 0.152 0.542 0.666- 7 1.49 14 0.356 0.571 0.800- 7 1.49 15 0.350 0.827 0.431- 18 0.75 16 0.483 0.680 0.322- 8 1.48 17 0.602 0.686 0.533- 8 1.48 18 0.309 0.785 0.477- 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) 0.469880400 0.223620760 0.491912990 0.562403070 0.465536870 0.405440560 0.324552220 0.352275260 0.678310710 0.370542710 0.581586710 0.543536630 0.330693410 0.221914120 0.578529570 0.600637950 0.312068280 0.446370090 0.297986880 0.514506270 0.675505910 0.503826990 0.610516250 0.451416740 0.327535650 0.100194880 0.662542170 0.215835530 0.228621610 0.485179160 0.657915600 0.251511350 0.323865740 0.696945810 0.318326430 0.559781560 0.151911770 0.542004360 0.665748690 0.355866320 0.571130500 0.800215200 0.349944100 0.827349250 0.430757200 0.483130360 0.680443010 0.322281420 0.601684610 0.686410730 0.532725310 0.308792780 0.784501300 0.476938300 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) 0.46988040 0.22362076 0.49191299 0.56240307 0.46553687 0.40544056 0.32455222 0.35227526 0.67831071 0.37054271 0.58158671 0.54353663 0.33069341 0.22191412 0.57852957 0.60063795 0.31206828 0.44637009 0.29798688 0.51450627 0.67550591 0.50382699 0.61051625 0.45141674 0.32753565 0.10019488 0.66254217 0.21583553 0.22862161 0.48517916 0.65791560 0.25151135 0.32386574 0.69694581 0.31832643 0.55978156 0.15191177 0.54200436 0.66574869 0.35586632 0.57113050 0.80021520 0.34994410 0.82734925 0.43075720 0.48313036 0.68044301 0.32228142 0.60168461 0.68641073 0.53272531 0.30879278 0.78450130 0.47693830 position of ions in cartesian coordinates (Angst): 4.69880400 2.23620760 4.91912990 5.62403070 4.65536870 4.05440560 3.24552220 3.52275260 6.78310710 3.70542710 5.81586710 5.43536630 3.30693410 2.21914120 5.78529570 6.00637950 3.12068280 4.46370090 2.97986880 5.14506270 6.75505910 5.03826990 6.10516250 4.51416740 3.27535650 1.00194880 6.62542170 2.15835530 2.28621610 4.85179160 6.57915600 2.51511350 3.23865740 6.96945810 3.18326430 5.59781560 1.51911770 5.42004360 6.65748690 3.55866320 5.71130500 8.00215200 3.49944100 8.27349250 4.30757200 4.83130360 6.80443010 3.22281420 6.01684610 6.86410730 5.32725310 3.08792780 7.84501300 4.76938300 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1342 Maximum index for augmentation-charges 4065 (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) : 0.3777788E+03 (-0.1428564E+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 = 1116.46577329 -Hartree energ DENC = -2905.44725576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37605720 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00162400 eigenvalues EBANDS = -266.33893312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.77883560 eV energy without entropy = 377.78045960 energy(sigma->0) = 377.77937693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3743749E+03 (-0.3623407E+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 = 1116.46577329 -Hartree energ DENC = -2905.44725576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37605720 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00569802 eigenvalues EBANDS = -640.72113856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.40395217 eV energy without entropy = 3.39825416 energy(sigma->0) = 3.40205284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9983439E+02 (-0.9949817E+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 = 1116.46577329 -Hartree energ DENC = -2905.44725576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37605720 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01496730 eigenvalues EBANDS = -740.56479992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.43043990 eV energy without entropy = -96.44540720 energy(sigma->0) = -96.43542900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4596478E+01 (-0.4585336E+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 = 1116.46577329 -Hartree energ DENC = -2905.44725576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37605720 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01895779 eigenvalues EBANDS = -745.16526860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.02691808 eV energy without entropy = -101.04587588 energy(sigma->0) = -101.03323735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9193954E-01 (-0.9190256E-01) number of electron 49.9999983 magnetization augmentation part 2.7037326 magnetization Broyden mixing: rms(total) = 0.22827E+01 rms(broyden)= 0.22818E+01 rms(prec ) = 0.27843E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -2905.44725576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37605720 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01863614 eigenvalues EBANDS = -745.25688648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.11885762 eV energy without entropy = -101.13749376 energy(sigma->0) = -101.12506967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8677715E+01 (-0.3069707E+01) number of electron 49.9999987 magnetization augmentation part 2.1392551 magnetization Broyden mixing: rms(total) = 0.11953E+01 rms(broyden)= 0.11950E+01 rms(prec ) = 0.13279E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 1.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3007.76721077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.17770061 PAW double counting = 3174.77426412 -3113.17821065 entropy T*S EENTRO = 0.01937066 eigenvalues EBANDS = -639.56798084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.44114239 eV energy without entropy = -92.46051304 energy(sigma->0) = -92.44759927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8793939E+00 (-0.1689481E+00) number of electron 49.9999988 magnetization augmentation part 2.0503112 magnetization Broyden mixing: rms(total) = 0.48160E+00 rms(broyden)= 0.48153E+00 rms(prec ) = 0.58621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 1.1154 1.4440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3035.09025293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.38080950 PAW double counting = 4929.34245548 -4867.88746226 entropy T*S EENTRO = 0.01649180 eigenvalues EBANDS = -613.42471455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.56174847 eV energy without entropy = -91.57824027 energy(sigma->0) = -91.56724574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3828916E+00 (-0.5552365E-01) number of electron 49.9999988 magnetization augmentation part 2.0695909 magnetization Broyden mixing: rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00 rms(prec ) = 0.22330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.1894 1.1125 1.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3050.94738936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.67475047 PAW double counting = 5706.21754077 -5644.77589954 entropy T*S EENTRO = 0.01450652 eigenvalues EBANDS = -598.46329023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17885688 eV energy without entropy = -91.19336340 energy(sigma->0) = -91.18369239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8424533E-01 (-0.1332191E-01) number of electron 49.9999988 magnetization augmentation part 2.0719861 magnetization Broyden mixing: rms(total) = 0.42556E-01 rms(broyden)= 0.42535E-01 rms(prec ) = 0.86530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 2.4591 1.0987 1.0987 1.7095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3066.89477731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67234586 PAW double counting = 6013.02999610 -5951.64268640 entropy T*S EENTRO = 0.01417910 eigenvalues EBANDS = -583.37459339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09461155 eV energy without entropy = -91.10879065 energy(sigma->0) = -91.09933792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9235133E-02 (-0.4777700E-02) number of electron 49.9999988 magnetization augmentation part 2.0611216 magnetization Broyden mixing: rms(total) = 0.31036E-01 rms(broyden)= 0.31023E-01 rms(prec ) = 0.53750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 2.4548 2.4548 0.9343 1.1452 1.1452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3077.25846105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07875854 PAW double counting = 6029.57852795 -5968.20623756 entropy T*S EENTRO = 0.01415717 eigenvalues EBANDS = -573.39304596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08537642 eV energy without entropy = -91.09953359 energy(sigma->0) = -91.09009548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4442473E-02 (-0.1233522E-02) number of electron 49.9999988 magnetization augmentation part 2.0679826 magnetization Broyden mixing: rms(total) = 0.13319E-01 rms(broyden)= 0.13311E-01 rms(prec ) = 0.29493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6512 2.8023 2.1772 1.6900 0.9356 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3078.35495096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98211265 PAW double counting = 5945.74906498 -5884.32982556 entropy T*S EENTRO = 0.01405182 eigenvalues EBANDS = -572.25119631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08981889 eV energy without entropy = -91.10387071 energy(sigma->0) = -91.09450283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3270861E-02 (-0.3561642E-03) number of electron 49.9999988 magnetization augmentation part 2.0701662 magnetization Broyden mixing: rms(total) = 0.14470E-01 rms(broyden)= 0.14469E-01 rms(prec ) = 0.22448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7735 3.5611 2.6734 1.8380 1.0106 1.0451 1.1431 1.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3081.15653490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06180964 PAW double counting = 5956.87836659 -5895.45162095 entropy T*S EENTRO = 0.01401006 eigenvalues EBANDS = -569.54004468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09308975 eV energy without entropy = -91.10709981 energy(sigma->0) = -91.09775977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3821008E-02 (-0.2616124E-03) number of electron 49.9999988 magnetization augmentation part 2.0658682 magnetization Broyden mixing: rms(total) = 0.54814E-02 rms(broyden)= 0.54746E-02 rms(prec ) = 0.97801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8183 4.3500 2.5492 2.2358 1.1301 1.1301 0.9985 0.9985 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3082.92499736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08861773 PAW double counting = 5962.93081261 -5901.50913565 entropy T*S EENTRO = 0.01399262 eigenvalues EBANDS = -567.79712520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09691076 eV energy without entropy = -91.11090338 energy(sigma->0) = -91.10157497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2579296E-02 (-0.6064103E-04) number of electron 49.9999988 magnetization augmentation part 2.0651856 magnetization Broyden mixing: rms(total) = 0.57520E-02 rms(broyden)= 0.57511E-02 rms(prec ) = 0.80588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 5.3355 2.5569 2.5569 1.5277 0.9105 1.0886 1.0886 1.0553 1.0553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.72741611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11148031 PAW double counting = 5973.76194478 -5912.34205672 entropy T*S EENTRO = 0.01398835 eigenvalues EBANDS = -567.01835515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09949006 eV energy without entropy = -91.11347841 energy(sigma->0) = -91.10415284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2607796E-02 (-0.3223460E-04) number of electron 49.9999988 magnetization augmentation part 2.0657242 magnetization Broyden mixing: rms(total) = 0.32191E-02 rms(broyden)= 0.32187E-02 rms(prec ) = 0.44924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9988 6.3809 2.8074 2.5166 2.0224 1.1198 1.1198 0.9551 0.9551 1.0552 1.0552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.88442185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10687097 PAW double counting = 5970.03525203 -5908.61615438 entropy T*S EENTRO = 0.01400182 eigenvalues EBANDS = -566.85857093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10209785 eV energy without entropy = -91.11609967 energy(sigma->0) = -91.10676512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9832374E-03 (-0.3633798E-04) number of electron 49.9999988 magnetization augmentation part 2.0673872 magnetization Broyden mixing: rms(total) = 0.29367E-02 rms(broyden)= 0.29347E-02 rms(prec ) = 0.37778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0172 6.6522 3.1478 2.5897 1.9808 1.1565 1.1565 1.3301 1.1643 1.1643 0.9238 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.65500433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08860753 PAW double counting = 5962.09822461 -5900.67583263 entropy T*S EENTRO = 0.01399429 eigenvalues EBANDS = -567.07399504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10308109 eV energy without entropy = -91.11707537 energy(sigma->0) = -91.10774585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4874726E-03 (-0.1338309E-04) number of electron 49.9999988 magnetization augmentation part 2.0666272 magnetization Broyden mixing: rms(total) = 0.96638E-03 rms(broyden)= 0.96474E-03 rms(prec ) = 0.13154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0243 7.1105 3.4635 2.5721 2.3181 1.7085 1.1041 1.1041 1.1042 1.1042 0.9140 0.9140 0.8743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.72484335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09266590 PAW double counting = 5965.92637898 -5904.50523736 entropy T*S EENTRO = 0.01398268 eigenvalues EBANDS = -567.00743991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10356856 eV energy without entropy = -91.11755124 energy(sigma->0) = -91.10822945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1695959E-03 (-0.2407329E-05) number of electron 49.9999988 magnetization augmentation part 2.0666159 magnetization Broyden mixing: rms(total) = 0.72092E-03 rms(broyden)= 0.72081E-03 rms(prec ) = 0.93631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0582 7.4248 4.0284 2.4997 2.4997 1.9026 1.1115 1.1115 1.1477 1.1477 1.0202 1.0202 0.9216 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.67555708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09030374 PAW double counting = 5965.64041682 -5904.21880823 entropy T*S EENTRO = 0.01398633 eigenvalues EBANDS = -567.05500424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10373816 eV energy without entropy = -91.11772449 energy(sigma->0) = -91.10840027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7339899E-04 (-0.1425867E-05) number of electron 49.9999988 magnetization augmentation part 2.0665389 magnetization Broyden mixing: rms(total) = 0.20633E-03 rms(broyden)= 0.20557E-03 rms(prec ) = 0.32885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0539 7.6740 4.3344 2.5764 2.5764 1.6315 1.6315 1.1173 1.1173 1.1640 1.1640 0.9758 0.9758 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.67556340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09076919 PAW double counting = 5966.08549713 -5904.66412481 entropy T*S EENTRO = 0.01399373 eigenvalues EBANDS = -567.05530787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10381156 eV energy without entropy = -91.11780528 energy(sigma->0) = -91.10847613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3812670E-04 (-0.4231856E-06) number of electron 49.9999988 magnetization augmentation part 2.0665603 magnetization Broyden mixing: rms(total) = 0.15184E-03 rms(broyden)= 0.15178E-03 rms(prec ) = 0.21476E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0655 7.8496 4.6762 2.7655 2.3398 2.0354 2.0354 1.1164 1.1164 1.1574 1.1574 1.0221 1.0221 0.9479 0.9479 0.7937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.67071114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09045149 PAW double counting = 5966.16382745 -5904.74249899 entropy T*S EENTRO = 0.01399258 eigenvalues EBANDS = -567.05983556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10384968 eV energy without entropy = -91.11784226 energy(sigma->0) = -91.10851387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1636595E-04 (-0.1990033E-06) number of electron 49.9999988 magnetization augmentation part 2.0665807 magnetization Broyden mixing: rms(total) = 0.92917E-04 rms(broyden)= 0.92873E-04 rms(prec ) = 0.11923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0522 7.8667 4.9027 2.8242 2.5943 1.8774 1.8774 1.1280 1.1280 1.1761 1.1761 1.2732 1.2732 0.9683 0.9683 0.9010 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.67325242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09064472 PAW double counting = 5966.29162961 -5904.87033848 entropy T*S EENTRO = 0.01399110 eigenvalues EBANDS = -567.05746506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10386605 eV energy without entropy = -91.11785715 energy(sigma->0) = -91.10852975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.5374538E-05 (-0.7384913E-07) number of electron 49.9999988 magnetization augmentation part 2.0665807 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.46577329 -Hartree energ DENC = -3083.67271448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09067781 PAW double counting = 5966.17399926 -5904.75271459 entropy T*S EENTRO = 0.01399056 eigenvalues EBANDS = -567.05803446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.10387142 eV energy without entropy = -91.11786198 energy(sigma->0) = -91.10853494 -------------------------------------------------------------------------------------------------------- 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 -79.7077 2 -79.6317 3 -79.7229 4 -79.7456 5 -93.1200 6 -93.0633 7 -93.2057 8 -93.1169 9 -39.7440 10 -39.6848 11 -39.6252 12 -39.5953 13 -39.7242 14 -39.7268 15 -40.4387 16 -39.6696 17 -39.6739 18 -40.5179 E-fermi : -5.7045 XC(G=0): -2.5776 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3505 2.00000 2 -23.8324 2.00000 3 -23.7801 2.00000 4 -23.2384 2.00000 5 -14.3169 2.00000 6 -13.1083 2.00000 7 -13.0262 2.00000 8 -11.0734 2.00000 9 -10.4440 2.00000 10 -9.8236 2.00000 11 -9.6161 2.00000 12 -9.2836 2.00000 13 -9.1572 2.00000 14 -8.9082 2.00000 15 -8.6357 2.00000 16 -8.5087 2.00000 17 -8.0770 2.00000 18 -7.6315 2.00000 19 -7.6011 2.00000 20 -7.1484 2.00000 21 -6.9668 2.00000 22 -6.7376 2.00000 23 -6.2064 2.00222 24 -6.1727 2.00458 25 -5.8695 1.99225 26 0.1772 0.00000 27 0.3449 0.00000 28 0.4471 0.00000 29 0.6126 0.00000 30 0.8230 0.00000 31 1.3382 0.00000 32 1.4438 0.00000 33 1.4954 0.00000 34 1.5865 0.00000 35 1.7502 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3509 2.00000 2 -23.8329 2.00000 3 -23.7805 2.00000 4 -23.2389 2.00000 5 -14.3171 2.00000 6 -13.1088 2.00000 7 -13.0265 2.00000 8 -11.0740 2.00000 9 -10.4432 2.00000 10 -9.8239 2.00000 11 -9.6173 2.00000 12 -9.2840 2.00000 13 -9.1584 2.00000 14 -8.9083 2.00000 15 -8.6359 2.00000 16 -8.5094 2.00000 17 -8.0774 2.00000 18 -7.6322 2.00000 19 -7.6022 2.00000 20 -7.1494 2.00000 21 -6.9678 2.00000 22 -6.7388 2.00000 23 -6.2076 2.00216 24 -6.1694 2.00490 25 -5.8753 2.00518 26 0.2944 0.00000 27 0.3848 0.00000 28 0.4729 0.00000 29 0.6642 0.00000 30 0.8016 0.00000 31 0.9632 0.00000 32 1.3919 0.00000 33 1.5744 0.00000 34 1.5903 0.00000 35 1.7479 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-205.08071 -0.02988 -0.13466 -0.67754 Local -1489.08454 -3505.00697 -932.09464 100.25462 119.26859 1197.95821 n-local 14.02815 14.89539 15.71016 0.51320 0.25993 0.54921 augment 7.75031 6.92654 7.88596 -0.13942 0.10189 0.77707 Kinetic 752.07432 733.49990 759.43552 -4.14764 4.25454 24.91529 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9770244 -0.2847565 -3.0935574 -1.6347530 0.4757326 0.4984502 in kB -3.1675437 -0.4562305 -4.9564275 -2.6191641 0.7622080 0.7986057 external PRESSURE = -2.8600672 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1038714234 eV energy without entropy= -91.1178619786 energy(sigma->0) = -91.10853494 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.236 2.985 0.005 4.227 3 1.238 2.972 0.005 4.215 4 1.233 2.979 0.004 4.217 5 0.674 0.964 0.309 1.947 6 0.672 0.962 0.312 1.946 7 0.672 0.953 0.304 1.928 8 0.674 0.962 0.312 1.948 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 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 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.154 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.76 1.26 26.19 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 158.123 User time (sec): 157.267 System time (sec): 0.856 Elapsed time (sec): 158.220 Maximum memory used (kb): 886992. Average memory used (kb): N/A Minor page faults: 172887 Major page faults: 0 Voluntary context switches: 2653