vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:41:08 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.222 0.490- 6 1.64 5 1.65 2 0.570 0.460 0.403- 8 1.64 6 1.65 3 0.325 0.350 0.679- 5 1.65 7 1.65 4 0.373 0.580 0.544- 7 1.64 8 1.65 5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.606 0.305 0.446- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.301 0.513 0.675- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.509 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.328 0.098 0.660- 5 1.48 10 0.216 0.226 0.482- 5 1.49 11 0.662 0.236 0.327- 6 1.49 12 0.702 0.310 0.561- 6 1.49 13 0.155 0.542 0.663- 7 1.49 14 0.359 0.569 0.800- 7 1.49 15 0.331 0.865 0.430- 18 0.75 16 0.471 0.678 0.331- 8 1.48 17 0.609 0.678 0.535- 8 1.49 18 0.291 0.817 0.472- 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) 0.471180070 0.221562200 0.490430450 0.570431050 0.459779100 0.403313980 0.324616260 0.349755880 0.679226570 0.373329340 0.579958640 0.544026610 0.331124020 0.220541290 0.577060850 0.605634990 0.304712680 0.446263290 0.300595180 0.512938570 0.675130800 0.508706650 0.603706580 0.453335020 0.328418290 0.097662920 0.659630580 0.216464440 0.226056450 0.482366690 0.662408740 0.236482410 0.327048330 0.701905940 0.309665230 0.560528900 0.154958040 0.542085880 0.663459980 0.358721950 0.569027610 0.800342110 0.331271810 0.865365210 0.430486830 0.470799200 0.678134470 0.331110270 0.608714210 0.677996190 0.535403500 0.290806010 0.817086630 0.471893150 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) 0.47118007 0.22156220 0.49043045 0.57043105 0.45977910 0.40331398 0.32461626 0.34975588 0.67922657 0.37332934 0.57995864 0.54402661 0.33112402 0.22054129 0.57706085 0.60563499 0.30471268 0.44626329 0.30059518 0.51293857 0.67513080 0.50870665 0.60370658 0.45333502 0.32841829 0.09766292 0.65963058 0.21646444 0.22605645 0.48236669 0.66240874 0.23648241 0.32704833 0.70190594 0.30966523 0.56052890 0.15495804 0.54208588 0.66345998 0.35872195 0.56902761 0.80034211 0.33127181 0.86536521 0.43048683 0.47079920 0.67813447 0.33111027 0.60871421 0.67799619 0.53540350 0.29080601 0.81708663 0.47189315 position of ions in cartesian coordinates (Angst): 4.71180070 2.21562200 4.90430450 5.70431050 4.59779100 4.03313980 3.24616260 3.49755880 6.79226570 3.73329340 5.79958640 5.44026610 3.31124020 2.20541290 5.77060850 6.05634990 3.04712680 4.46263290 3.00595180 5.12938570 6.75130800 5.08706650 6.03706580 4.53335020 3.28418290 0.97662920 6.59630580 2.16464440 2.26056450 4.82366690 6.62408740 2.36482410 3.27048330 7.01905940 3.09665230 5.60528900 1.54958040 5.42085880 6.63459980 3.58721950 5.69027610 8.00342110 3.31271810 8.65365210 4.30486830 4.70799200 6.78134470 3.31110270 6.08714210 6.77996190 5.35403500 2.90806010 8.17086630 4.71893150 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3745782E+03 (-0.1427720E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -2870.25696597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09586698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00593907 eigenvalues EBANDS = -266.28821399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.57824779 eV energy without entropy = 374.57230872 energy(sigma->0) = 374.57626810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3714020E+03 (-0.3586524E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -2870.25696597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09586698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00462178 eigenvalues EBANDS = -637.68892986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.17621463 eV energy without entropy = 3.17159285 energy(sigma->0) = 3.17467404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9993304E+02 (-0.9959505E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -2870.25696597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09586698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01515198 eigenvalues EBANDS = -737.63249554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75682085 eV energy without entropy = -96.77197283 energy(sigma->0) = -96.76187151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4399332E+01 (-0.4388984E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -2870.25696597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09586698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01939898 eigenvalues EBANDS = -742.03607410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15615241 eV energy without entropy = -101.17555139 energy(sigma->0) = -101.16261874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8753113E-01 (-0.8749464E-01) number of electron 50.0000171 magnetization augmentation part 2.6964824 magnetization Broyden mixing: rms(total) = 0.22631E+01 rms(broyden)= 0.22623E+01 rms(prec ) = 0.27660E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -2870.25696597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09586698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01903267 eigenvalues EBANDS = -742.12323891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24368354 eV energy without entropy = -101.26271621 energy(sigma->0) = -101.25002776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8618469E+01 (-0.3080999E+01) number of electron 50.0000146 magnetization augmentation part 2.1271767 magnetization Broyden mixing: rms(total) = 0.11843E+01 rms(broyden)= 0.11839E+01 rms(prec ) = 0.13166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 1.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -2971.88505969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90673269 PAW double counting = 3148.86697932 -3087.24955708 entropy T*S EENTRO = 0.01938318 eigenvalues EBANDS = -637.21564796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62521463 eV energy without entropy = -92.64459782 energy(sigma->0) = -92.63167569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8594839E+00 (-0.1704823E+00) number of electron 50.0000144 magnetization augmentation part 2.0415770 magnetization Broyden mixing: rms(total) = 0.47970E+00 rms(broyden)= 0.47963E+00 rms(prec ) = 0.58379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.1165 1.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -2998.12479569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06893143 PAW double counting = 4849.42324192 -4787.92661891 entropy T*S EENTRO = 0.01671884 eigenvalues EBANDS = -612.15516326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76573077 eV energy without entropy = -91.78244961 energy(sigma->0) = -91.77130372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3771279E+00 (-0.5579476E-01) number of electron 50.0000145 magnetization augmentation part 2.0612016 magnetization Broyden mixing: rms(total) = 0.16139E+00 rms(broyden)= 0.16138E+00 rms(prec ) = 0.22051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.1912 1.1107 1.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3013.72695427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36932767 PAW double counting = 5615.61819658 -5554.13062655 entropy T*S EENTRO = 0.01490781 eigenvalues EBANDS = -597.46540903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38860290 eV energy without entropy = -91.40351071 energy(sigma->0) = -91.39357217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8101006E-01 (-0.1301019E-01) number of electron 50.0000144 magnetization augmentation part 2.0631403 magnetization Broyden mixing: rms(total) = 0.42282E-01 rms(broyden)= 0.42261E-01 rms(prec ) = 0.85352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 2.4511 1.0969 1.0969 1.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3029.43153750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36563003 PAW double counting = 5913.08244139 -5851.64817458 entropy T*S EENTRO = 0.01472981 eigenvalues EBANDS = -582.62263689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30759284 eV energy without entropy = -91.32232265 energy(sigma->0) = -91.31250278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8721797E-02 (-0.4533766E-02) number of electron 50.0000144 magnetization augmentation part 2.0525321 magnetization Broyden mixing: rms(total) = 0.30268E-01 rms(broyden)= 0.30256E-01 rms(prec ) = 0.52991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6520 2.4957 2.4957 0.9505 1.1591 1.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3039.41815163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76034994 PAW double counting = 5927.67774872 -5866.25905132 entropy T*S EENTRO = 0.01505746 eigenvalues EBANDS = -573.00677911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29887104 eV energy without entropy = -91.31392850 energy(sigma->0) = -91.30389020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4613581E-02 (-0.1288820E-02) number of electron 50.0000144 magnetization augmentation part 2.0596720 magnetization Broyden mixing: rms(total) = 0.14524E-01 rms(broyden)= 0.14516E-01 rms(prec ) = 0.29683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6657 2.7916 1.9642 1.9642 0.9528 1.1607 1.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3040.63141509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66386917 PAW double counting = 5843.10459674 -5781.63916236 entropy T*S EENTRO = 0.01499388 eigenvalues EBANDS = -571.74832187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30348462 eV energy without entropy = -91.31847851 energy(sigma->0) = -91.30848259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3052501E-02 (-0.2925290E-03) number of electron 50.0000144 magnetization augmentation part 2.0600899 magnetization Broyden mixing: rms(total) = 0.10921E-01 rms(broyden)= 0.10919E-01 rms(prec ) = 0.19207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7584 3.5142 2.5483 1.9867 0.9905 0.9905 1.1394 1.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3043.55809754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76506196 PAW double counting = 5864.16102494 -5802.69297882 entropy T*S EENTRO = 0.01490700 eigenvalues EBANDS = -568.92840956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30653713 eV energy without entropy = -91.32144413 energy(sigma->0) = -91.31150613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3332541E-02 (-0.1158008E-03) number of electron 50.0000144 magnetization augmentation part 2.0583561 magnetization Broyden mixing: rms(total) = 0.49538E-02 rms(broyden)= 0.49520E-02 rms(prec ) = 0.95458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8096 4.1101 2.5059 2.1261 0.9347 1.2044 1.2044 1.1957 1.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.04361255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77461863 PAW double counting = 5860.96528408 -5799.49673297 entropy T*S EENTRO = 0.01494324 eigenvalues EBANDS = -567.45632500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30986967 eV energy without entropy = -91.32481291 energy(sigma->0) = -91.31485075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3297948E-02 (-0.8610248E-04) number of electron 50.0000144 magnetization augmentation part 2.0572668 magnetization Broyden mixing: rms(total) = 0.38671E-02 rms(broyden)= 0.38639E-02 rms(prec ) = 0.62311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8866 5.3281 2.6439 2.3442 1.4403 0.9072 1.0957 1.0957 1.0624 1.0624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.77936665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78636037 PAW double counting = 5868.95157853 -5807.48553519 entropy T*S EENTRO = 0.01501419 eigenvalues EBANDS = -566.73317376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31316761 eV energy without entropy = -91.32818180 energy(sigma->0) = -91.31817234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1450330E-02 (-0.2230791E-04) number of electron 50.0000144 magnetization augmentation part 2.0564841 magnetization Broyden mixing: rms(total) = 0.44185E-02 rms(broyden)= 0.44178E-02 rms(prec ) = 0.58944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9041 5.8435 2.7350 2.3135 1.8262 0.9388 0.9388 1.0959 1.0959 1.1269 1.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3046.05052494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79468691 PAW double counting = 5872.92612904 -5811.46185615 entropy T*S EENTRO = 0.01498202 eigenvalues EBANDS = -566.46998973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31461794 eV energy without entropy = -91.32959997 energy(sigma->0) = -91.31961195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1265398E-02 (-0.3930660E-04) number of electron 50.0000144 magnetization augmentation part 2.0578366 magnetization Broyden mixing: rms(total) = 0.17546E-02 rms(broyden)= 0.17512E-02 rms(prec ) = 0.26727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9794 6.8150 3.1325 2.5209 1.9558 1.1599 1.1599 1.1810 0.9531 0.9531 0.9710 0.9710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.87940540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77924591 PAW double counting = 5864.71612769 -5803.24853142 entropy T*S EENTRO = 0.01494182 eigenvalues EBANDS = -566.63021684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31588334 eV energy without entropy = -91.33082516 energy(sigma->0) = -91.32086395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5029536E-03 (-0.6553543E-05) number of electron 50.0000144 magnetization augmentation part 2.0581481 magnetization Broyden mixing: rms(total) = 0.16344E-02 rms(broyden)= 0.16340E-02 rms(prec ) = 0.21214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9758 6.9707 3.3029 2.5629 2.1990 1.5588 1.0192 1.0192 1.1214 1.1214 0.9110 0.9616 0.9616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.85774601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77703922 PAW double counting = 5864.57706645 -5803.10942752 entropy T*S EENTRO = 0.01495720 eigenvalues EBANDS = -566.65023052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31638630 eV energy without entropy = -91.33134349 energy(sigma->0) = -91.32137203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3057421E-03 (-0.5950515E-05) number of electron 50.0000144 magnetization augmentation part 2.0579903 magnetization Broyden mixing: rms(total) = 0.10861E-02 rms(broyden)= 0.10854E-02 rms(prec ) = 0.13418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0442 7.3629 4.1152 2.6012 2.4241 1.8124 1.1623 1.1623 1.0632 1.0632 0.9347 0.9347 0.9695 0.9695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.82947713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77546601 PAW double counting = 5864.69609402 -5803.22867325 entropy T*S EENTRO = 0.01497131 eigenvalues EBANDS = -566.67702791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31669204 eV energy without entropy = -91.33166335 energy(sigma->0) = -91.32168248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8626361E-04 (-0.1255921E-05) number of electron 50.0000144 magnetization augmentation part 2.0577747 magnetization Broyden mixing: rms(total) = 0.48691E-03 rms(broyden)= 0.48667E-03 rms(prec ) = 0.63504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0236 7.6630 4.3143 2.7379 2.2955 1.8908 1.0062 1.0062 1.1859 1.1859 1.0812 1.0812 0.9644 0.9588 0.9588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.84898236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77706802 PAW double counting = 5865.92556723 -5804.45879607 entropy T*S EENTRO = 0.01496781 eigenvalues EBANDS = -566.65855783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31677830 eV energy without entropy = -91.33174611 energy(sigma->0) = -91.32176757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.2981664E-04 (-0.6426479E-06) number of electron 50.0000144 magnetization augmentation part 2.0576920 magnetization Broyden mixing: rms(total) = 0.18912E-03 rms(broyden)= 0.18875E-03 rms(prec ) = 0.27640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0180 7.7782 4.5213 2.5998 2.5998 1.7710 1.7710 1.0041 1.0041 1.1404 1.1404 1.0889 1.0889 0.9083 0.9273 0.9273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.85530078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77763006 PAW double counting = 5866.21852563 -5804.75186655 entropy T*S EENTRO = 0.01496318 eigenvalues EBANDS = -566.65271456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31680812 eV energy without entropy = -91.33177129 energy(sigma->0) = -91.32179584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2409901E-04 (-0.4588382E-06) number of electron 50.0000144 magnetization augmentation part 2.0577233 magnetization Broyden mixing: rms(total) = 0.21654E-03 rms(broyden)= 0.21642E-03 rms(prec ) = 0.27767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 7.9386 4.8229 2.7907 2.7907 2.1571 1.8457 1.0053 1.0053 1.1511 1.1511 0.9069 0.9069 1.0113 1.0113 0.9539 0.9539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.84230700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77697108 PAW double counting = 5866.04052432 -5804.57378984 entropy T*S EENTRO = 0.01496046 eigenvalues EBANDS = -566.66514614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31683222 eV energy without entropy = -91.33179268 energy(sigma->0) = -91.32181904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.5945026E-05 (-0.1206166E-06) number of electron 50.0000144 magnetization augmentation part 2.0577233 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.29680371 -Hartree energ DENC = -3045.84259578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77701486 PAW double counting = 5866.13271648 -5804.66598352 entropy T*S EENTRO = 0.01496120 eigenvalues EBANDS = -566.66490631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31683816 eV energy without entropy = -91.33179936 energy(sigma->0) = -91.32182523 -------------------------------------------------------------------------------------------------------- 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 -79.7111 2 -79.6900 3 -79.7273 4 -79.7628 5 -93.1565 6 -93.1406 7 -93.1829 8 -93.1529 9 -39.7163 10 -39.6954 11 -39.6709 12 -39.6230 13 -39.6887 14 -39.7013 15 -40.3645 16 -39.6751 17 -39.6966 18 -40.3862 E-fermi : -5.7353 XC(G=0): -2.5947 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3199 2.00000 2 -23.8027 2.00000 3 -23.7847 2.00000 4 -23.2477 2.00000 5 -14.2747 2.00000 6 -13.1141 2.00000 7 -12.9775 2.00000 8 -11.0561 2.00000 9 -10.2976 2.00000 10 -9.6814 2.00000 11 -9.5048 2.00000 12 -9.2205 2.00000 13 -9.1410 2.00000 14 -8.9235 2.00000 15 -8.7584 2.00000 16 -8.4932 2.00000 17 -8.0931 2.00000 18 -7.6815 2.00000 19 -7.6580 2.00000 20 -7.1691 2.00000 21 -6.9621 2.00000 22 -6.8517 2.00000 23 -6.2254 2.00288 24 -6.1809 2.00715 25 -5.8981 1.98711 26 0.1774 0.00000 27 0.3761 0.00000 28 0.4753 0.00000 29 0.5753 0.00000 30 0.7701 0.00000 31 1.2921 0.00000 32 1.4132 0.00000 33 1.4962 0.00000 34 1.5542 0.00000 35 1.7467 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3204 2.00000 2 -23.8031 2.00000 3 -23.7851 2.00000 4 -23.2482 2.00000 5 -14.2749 2.00000 6 -13.1145 2.00000 7 -12.9777 2.00000 8 -11.0568 2.00000 9 -10.2960 2.00000 10 -9.6835 2.00000 11 -9.5048 2.00000 12 -9.2209 2.00000 13 -9.1423 2.00000 14 -8.9239 2.00000 15 -8.7586 2.00000 16 -8.4937 2.00000 17 -8.0938 2.00000 18 -7.6821 2.00000 19 -7.6591 2.00000 20 -7.1702 2.00000 21 -6.9629 2.00000 22 -6.8527 2.00000 23 -6.2249 2.00291 24 -6.1788 2.00744 25 -5.9048 2.00245 26 0.2806 0.00000 27 0.3564 0.00000 28 0.5565 0.00000 29 0.6565 0.00000 30 0.7476 0.00000 31 0.9683 0.00000 32 1.3555 0.00000 33 1.5229 0.00000 34 1.6421 0.00000 35 1.7027 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 ----------------------------------------------------------------------------------------------- -.329E+02 0.185E+03 0.641E+02 0.337E+02 -.202E+03 -.724E+02 -.939E+00 0.162E+02 0.833E+01 0.150E-03 0.196E-03 0.193E-03 -.132E+03 -.456E+02 0.162E+03 0.137E+03 0.475E+02 -.180E+03 -.506E+01 -.196E+01 0.186E+02 0.227E-03 0.297E-03 -.637E-03 0.763E+02 0.642E+02 -.195E+03 -.729E+02 -.708E+02 0.216E+03 -.348E+01 0.665E+01 -.207E+02 -.136E-03 -.287E-04 0.701E-03 0.904E+02 -.149E+03 0.131E+02 -.103E+03 0.158E+03 -.214E+02 0.123E+02 -.862E+01 0.824E+01 0.172E-04 0.263E-03 0.725E-04 0.117E+03 0.139E+03 -.921E+01 -.119E+03 -.142E+03 0.912E+01 0.285E+01 0.226E+01 0.699E-01 -.957E-03 0.252E-03 0.930E-03 -.166E+03 0.798E+02 0.371E+02 0.170E+03 -.810E+02 -.370E+02 -.324E+01 0.121E+01 -.150E+00 0.757E-03 0.114E-02 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(eV) --------------------------------------------------- free energy TOTEN = -91.3168381625 eV energy without entropy= -91.3317993625 energy(sigma->0) = -91.32182523 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.215 2 1.237 2.971 0.005 4.213 3 1.239 2.965 0.005 4.209 4 1.235 2.976 0.005 4.216 5 0.673 0.956 0.303 1.931 6 0.671 0.954 0.305 1.930 7 0.673 0.954 0.304 1.930 8 0.673 0.955 0.304 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.71 1.24 26.11 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): 158.711 User time (sec): 157.835 System time (sec): 0.876 Elapsed time (sec): 158.851 Maximum memory used (kb): 891096. Average memory used (kb): N/A Minor page faults: 166381 Major page faults: 0 Voluntary context switches: 2946