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 04:58:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.216 0.494- 5 1.64 6 1.64 2 0.568 0.452 0.401- 8 1.64 6 1.64 3 0.323 0.349 0.678- 7 1.65 5 1.65 4 0.375 0.578 0.543- 7 1.64 8 1.65 5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.336 0.097 0.671- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.705 0.302 0.556- 6 1.49 13 0.154 0.541 0.659- 7 1.49 14 0.355 0.568 0.798- 7 1.49 15 0.319 0.905 0.425- 18 0.75 16 0.474 0.676 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.288 0.856 0.474- 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) 0.472017110 0.216451610 0.494073990 0.568051300 0.452367200 0.400955540 0.323224030 0.349258300 0.678012400 0.374543490 0.578262710 0.542905430 0.333555380 0.215524380 0.582351490 0.605504930 0.298246610 0.444514740 0.299181050 0.511929520 0.672962650 0.510427440 0.597520400 0.452137940 0.335755160 0.097127930 0.671494850 0.218270730 0.212780030 0.488090610 0.659505060 0.229154710 0.324805240 0.704519830 0.302267220 0.555996590 0.153976130 0.540799070 0.659153810 0.355473110 0.568310600 0.798422890 0.318982730 0.904723260 0.425495370 0.474146470 0.676180700 0.331844730 0.614792320 0.665574100 0.533846390 0.288159840 0.856039580 0.473993060 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) 0.47201711 0.21645161 0.49407399 0.56805130 0.45236720 0.40095554 0.32322403 0.34925830 0.67801240 0.37454349 0.57826271 0.54290543 0.33355538 0.21552438 0.58235149 0.60550493 0.29824661 0.44451474 0.29918105 0.51192952 0.67296265 0.51042744 0.59752040 0.45213794 0.33575516 0.09712793 0.67149485 0.21827073 0.21278003 0.48809061 0.65950506 0.22915471 0.32480524 0.70451983 0.30226722 0.55599659 0.15397613 0.54079907 0.65915381 0.35547311 0.56831060 0.79842289 0.31898273 0.90472326 0.42549537 0.47414647 0.67618070 0.33184473 0.61479232 0.66557410 0.53384639 0.28815984 0.85603958 0.47399306 position of ions in cartesian coordinates (Angst): 4.72017110 2.16451610 4.94073990 5.68051300 4.52367200 4.00955540 3.23224030 3.49258300 6.78012400 3.74543490 5.78262710 5.42905430 3.33555380 2.15524380 5.82351490 6.05504930 2.98246610 4.44514740 2.99181050 5.11929520 6.72962650 5.10427440 5.97520400 4.52137940 3.35755160 0.97127930 6.71494850 2.18270730 2.12780030 4.88090610 6.59505060 2.29154710 3.24805240 7.04519830 3.02267220 5.55996590 1.53976130 5.40799070 6.59153810 3.55473110 5.68310600 7.98422890 3.18982730 9.04723260 4.25495370 4.74146470 6.76180700 3.31844730 6.14792320 6.65574100 5.33846390 2.88159840 8.56039580 4.73993060 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1337 Maximum index for augmentation-charges 4059 (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) : 0.3741458E+03 (-0.1428122E+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 = 1068.29852120 -Hartree energ DENC = -2859.78961427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05549482 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01939604 eigenvalues EBANDS = -267.16281601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.14579976 eV energy without entropy = 374.12640372 energy(sigma->0) = 374.13933442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3709119E+03 (-0.3581723E+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 = 1068.29852120 -Hartree energ DENC = -2859.78961427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05549482 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146392 eigenvalues EBANDS = -638.05677541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23390824 eV energy without entropy = 3.23244433 energy(sigma->0) = 3.23342027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9986828E+02 (-0.9953528E+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 = 1068.29852120 -Hartree energ DENC = -2859.78961427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05549482 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01451320 eigenvalues EBANDS = -737.93810380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63437086 eV energy without entropy = -96.64888406 energy(sigma->0) = -96.63920860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4618030E+01 (-0.4607330E+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 = 1068.29852120 -Hartree energ DENC = -2859.78961427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05549482 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01821813 eigenvalues EBANDS = -742.55983826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25240038 eV energy without entropy = -101.27061852 energy(sigma->0) = -101.25847309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9117137E-01 (-0.9113053E-01) number of electron 49.9999970 magnetization augmentation part 2.6998757 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27724E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -2859.78961427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05549482 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01786252 eigenvalues EBANDS = -742.65065401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34357175 eV energy without entropy = -101.36143427 energy(sigma->0) = -101.34952592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8664868E+01 (-0.3092191E+01) number of electron 49.9999971 magnetization augmentation part 2.1311281 magnetization Broyden mixing: rms(total) = 0.11908E+01 rms(broyden)= 0.11904E+01 rms(prec ) = 0.13231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 1.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -2961.73141676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89540544 PAW double counting = 3155.93503621 -3094.32664847 entropy T*S EENTRO = 0.01768469 eigenvalues EBANDS = -637.40243725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67870375 eV energy without entropy = -92.69638844 energy(sigma->0) = -92.68459864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8691088E+00 (-0.1717566E+00) number of electron 49.9999972 magnetization augmentation part 2.0454563 magnetization Broyden mixing: rms(total) = 0.47942E+00 rms(broyden)= 0.47936E+00 rms(prec ) = 0.58312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1127 1.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -2988.04999534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07620594 PAW double counting = 4872.00241659 -4810.51857266 entropy T*S EENTRO = 0.01552312 eigenvalues EBANDS = -612.26884494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80959490 eV energy without entropy = -91.82511803 energy(sigma->0) = -91.81476928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3756377E+00 (-0.5445948E-01) number of electron 49.9999973 magnetization augmentation part 2.0642295 magnetization Broyden mixing: rms(total) = 0.16263E+00 rms(broyden)= 0.16262E+00 rms(prec ) = 0.22145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1944 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3003.67962340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38255918 PAW double counting = 5642.72877265 -5581.25721204 entropy T*S EENTRO = 0.01418945 eigenvalues EBANDS = -597.55631545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43395722 eV energy without entropy = -91.44814668 energy(sigma->0) = -91.43868704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8120757E-01 (-0.1311011E-01) number of electron 49.9999973 magnetization augmentation part 2.0664718 magnetization Broyden mixing: rms(total) = 0.42328E-01 rms(broyden)= 0.42307E-01 rms(prec ) = 0.85122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5752 2.4306 1.0966 1.0966 1.6767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3019.39290775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38538427 PAW double counting = 5943.63386689 -5882.21534990 entropy T*S EENTRO = 0.01415153 eigenvalues EBANDS = -582.71156709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35274965 eV energy without entropy = -91.36690118 energy(sigma->0) = -91.35746683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8273116E-02 (-0.4409507E-02) number of electron 49.9999973 magnetization augmentation part 2.0559024 magnetization Broyden mixing: rms(total) = 0.29935E-01 rms(broyden)= 0.29923E-01 rms(prec ) = 0.52908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 2.4681 2.4681 0.9459 1.1565 1.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3029.16518799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76935500 PAW double counting = 5956.02594923 -5894.62262579 entropy T*S EENTRO = 0.01450449 eigenvalues EBANDS = -573.30014385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34447654 eV energy without entropy = -91.35898102 energy(sigma->0) = -91.34931137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4299014E-02 (-0.1158497E-02) number of electron 49.9999973 magnetization augmentation part 2.0626150 magnetization Broyden mixing: rms(total) = 0.13029E-01 rms(broyden)= 0.13022E-01 rms(prec ) = 0.29179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6531 2.7937 1.9235 1.9235 0.9518 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3030.45136189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68499268 PAW double counting = 5879.31949884 -5817.87105596 entropy T*S EENTRO = 0.01445209 eigenvalues EBANDS = -571.97897370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34877555 eV energy without entropy = -91.36322764 energy(sigma->0) = -91.35359291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3231290E-02 (-0.2863350E-03) number of electron 49.9999973 magnetization augmentation part 2.0633213 magnetization Broyden mixing: rms(total) = 0.10869E-01 rms(broyden)= 0.10868E-01 rms(prec ) = 0.19115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7685 3.5566 2.5528 1.9873 0.9950 0.9950 1.1463 1.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3033.44513786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78048383 PAW double counting = 5893.38270399 -5831.92999902 entropy T*S EENTRO = 0.01440808 eigenvalues EBANDS = -569.08813826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35200684 eV energy without entropy = -91.36641493 energy(sigma->0) = -91.35680954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3559352E-02 (-0.1229033E-03) number of electron 49.9999973 magnetization augmentation part 2.0613461 magnetization Broyden mixing: rms(total) = 0.44342E-02 rms(broyden)= 0.44321E-02 rms(prec ) = 0.89701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8307 4.2524 2.5398 2.1383 1.3543 0.9427 1.0724 1.1729 1.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3034.98507363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79206010 PAW double counting = 5892.46403243 -5831.01155346 entropy T*S EENTRO = 0.01445188 eigenvalues EBANDS = -567.56315591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35556619 eV energy without entropy = -91.37001807 energy(sigma->0) = -91.36038349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3245511E-02 (-0.6973421E-04) number of electron 49.9999973 magnetization augmentation part 2.0605142 magnetization Broyden mixing: rms(total) = 0.36803E-02 rms(broyden)= 0.36776E-02 rms(prec ) = 0.59258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8812 5.3110 2.6429 2.2940 1.4215 0.9209 1.1028 1.1028 1.0676 1.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.65889389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80155146 PAW double counting = 5899.83385665 -5838.38327078 entropy T*S EENTRO = 0.01449448 eigenvalues EBANDS = -566.90022202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35881170 eV energy without entropy = -91.37330619 energy(sigma->0) = -91.36364320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1348528E-02 (-0.1410855E-04) number of electron 49.9999973 magnetization augmentation part 2.0601667 magnetization Broyden mixing: rms(total) = 0.33712E-02 rms(broyden)= 0.33708E-02 rms(prec ) = 0.48323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9898 6.2669 2.8580 2.3566 1.9405 1.1864 1.1864 0.9486 0.9486 1.1031 1.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.84502379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80552858 PAW double counting = 5901.36264169 -5839.91322476 entropy T*S EENTRO = 0.01447260 eigenvalues EBANDS = -566.71822696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36016023 eV energy without entropy = -91.37463284 energy(sigma->0) = -91.36498443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1457050E-02 (-0.3351171E-04) number of electron 49.9999973 magnetization augmentation part 2.0613135 magnetization Broyden mixing: rms(total) = 0.17281E-02 rms(broyden)= 0.17256E-02 rms(prec ) = 0.25008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0298 6.8765 3.2482 2.5710 2.0030 1.2689 1.1586 1.1586 0.9450 0.9450 1.0765 1.0765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.70958838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79147437 PAW double counting = 5894.97543863 -5833.52334426 entropy T*S EENTRO = 0.01444753 eigenvalues EBANDS = -566.84371755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36161728 eV energy without entropy = -91.37606481 energy(sigma->0) = -91.36643312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4172698E-03 (-0.7479046E-05) number of electron 49.9999973 magnetization augmentation part 2.0613776 magnetization Broyden mixing: rms(total) = 0.12476E-02 rms(broyden)= 0.12471E-02 rms(prec ) = 0.16303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0095 7.0335 3.4591 2.6100 2.2382 1.6558 1.0725 1.0725 1.1176 1.1176 0.9300 0.9300 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.71961679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79154826 PAW double counting = 5895.65026834 -5834.19857880 entropy T*S EENTRO = 0.01446678 eigenvalues EBANDS = -566.83379474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36203455 eV energy without entropy = -91.37650134 energy(sigma->0) = -91.36685681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2200840E-03 (-0.3251226E-05) number of electron 49.9999973 magnetization augmentation part 2.0612438 magnetization Broyden mixing: rms(total) = 0.89817E-03 rms(broyden)= 0.89792E-03 rms(prec ) = 0.11125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0507 7.3142 4.2022 2.6964 2.4284 1.8079 0.9547 0.9547 1.1645 1.1645 1.0855 1.0855 0.9238 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.69226626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79043278 PAW double counting = 5895.16877350 -5833.71712720 entropy T*S EENTRO = 0.01446710 eigenvalues EBANDS = -566.86020695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36225464 eV energy without entropy = -91.37672174 energy(sigma->0) = -91.36707700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7077347E-04 (-0.1009702E-05) number of electron 49.9999973 magnetization augmentation part 2.0610600 magnetization Broyden mixing: rms(total) = 0.37002E-03 rms(broyden)= 0.36979E-03 rms(prec ) = 0.49525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0382 7.5855 4.3699 2.7351 2.4251 1.8847 1.0155 1.0155 1.1708 1.1708 1.1221 1.1221 0.9774 0.9774 0.9634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.69992722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79119764 PAW double counting = 5896.00954822 -5834.55821902 entropy T*S EENTRO = 0.01446541 eigenvalues EBANDS = -566.85306283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36232541 eV energy without entropy = -91.37679082 energy(sigma->0) = -91.36714721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3069124E-04 (-0.6488828E-06) number of electron 49.9999973 magnetization augmentation part 2.0610471 magnetization Broyden mixing: rms(total) = 0.17167E-03 rms(broyden)= 0.17124E-03 rms(prec ) = 0.24646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0381 7.8046 4.6001 2.6417 2.6417 1.8900 1.6381 1.0031 1.0031 1.1670 1.1670 1.1289 1.1289 0.9115 0.9229 0.9229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.69824746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79132956 PAW double counting = 5896.15579189 -5834.70445020 entropy T*S EENTRO = 0.01446136 eigenvalues EBANDS = -566.85491364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36235610 eV energy without entropy = -91.37681746 energy(sigma->0) = -91.36717655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1592434E-04 (-0.2387818E-06) number of electron 49.9999973 magnetization augmentation part 2.0610385 magnetization Broyden mixing: rms(total) = 0.20487E-03 rms(broyden)= 0.20484E-03 rms(prec ) = 0.26070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0235 7.9149 4.6974 2.7091 2.7091 1.9589 1.9589 1.0497 1.0497 1.1477 1.1477 1.1003 1.1003 0.9236 0.9236 0.9921 0.9921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.69851579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79134683 PAW double counting = 5896.27405550 -5834.82276661 entropy T*S EENTRO = 0.01446208 eigenvalues EBANDS = -566.85462642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36237202 eV energy without entropy = -91.37683410 energy(sigma->0) = -91.36719272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4589261E-05 (-0.6956876E-07) number of electron 49.9999973 magnetization augmentation part 2.0610385 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.29852120 -Hartree energ DENC = -3035.69798149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79129923 PAW double counting = 5896.28687048 -5834.83555832 entropy T*S EENTRO = 0.01446299 eigenvalues EBANDS = -566.85514189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36237661 eV energy without entropy = -91.37683960 energy(sigma->0) = -91.36719761 -------------------------------------------------------------------------------------------------------- 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 -79.7049 2 -79.7104 3 -79.7260 4 -79.7570 5 -93.1398 6 -93.1426 7 -93.1666 8 -93.1517 9 -39.6848 10 -39.6629 11 -39.6927 12 -39.6390 13 -39.7021 14 -39.7016 15 -40.4083 16 -39.6844 17 -39.6669 18 -40.4134 E-fermi : -5.7232 XC(G=0): -2.6009 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3234 2.00000 2 -23.8006 2.00000 3 -23.7980 2.00000 4 -23.2525 2.00000 5 -14.2961 2.00000 6 -13.1125 2.00000 7 -13.0084 2.00000 8 -11.0709 2.00000 9 -10.2814 2.00000 10 -9.6584 2.00000 11 -9.3987 2.00000 12 -9.1761 2.00000 13 -9.1394 2.00000 14 -9.0454 2.00000 15 -8.8008 2.00000 16 -8.5035 2.00000 17 -8.1258 2.00000 18 -7.6836 2.00000 19 -7.6439 2.00000 20 -7.1764 2.00000 21 -6.9682 2.00000 22 -6.8641 2.00000 23 -6.2205 2.00246 24 -6.1789 2.00588 25 -5.8857 1.98633 26 0.1829 0.00000 27 0.3913 0.00000 28 0.5165 0.00000 29 0.5718 0.00000 30 0.7480 0.00000 31 1.2946 0.00000 32 1.4047 0.00000 33 1.5012 0.00000 34 1.5706 0.00000 35 1.7761 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3239 2.00000 2 -23.8011 2.00000 3 -23.7985 2.00000 4 -23.2530 2.00000 5 -14.2963 2.00000 6 -13.1130 2.00000 7 -13.0085 2.00000 8 -11.0715 2.00000 9 -10.2797 2.00000 10 -9.6607 2.00000 11 -9.3984 2.00000 12 -9.1773 2.00000 13 -9.1401 2.00000 14 -9.0458 2.00000 15 -8.8010 2.00000 16 -8.5040 2.00000 17 -8.1264 2.00000 18 -7.6842 2.00000 19 -7.6449 2.00000 20 -7.1776 2.00000 21 -6.9689 2.00000 22 -6.8652 2.00000 23 -6.2177 2.00262 24 -6.1788 2.00589 25 -5.8931 2.00320 26 0.3062 0.00000 27 0.3388 0.00000 28 0.5650 0.00000 29 0.6812 0.00000 30 0.7312 0.00000 31 0.9600 0.00000 32 1.4054 0.00000 33 1.5324 0.00000 34 1.6774 0.00000 35 1.6986 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3623766138 eV energy without entropy= -91.3768396027 energy(sigma->0) = -91.36719761 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.973 0.005 4.214 3 1.238 2.969 0.005 4.212 4 1.235 2.976 0.005 4.215 5 0.673 0.956 0.305 1.934 6 0.671 0.956 0.306 1.933 7 0.673 0.957 0.306 1.936 8 0.672 0.956 0.305 1.933 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 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 159.309 User time (sec): 158.509 System time (sec): 0.800 Elapsed time (sec): 159.494 Maximum memory used (kb): 889304. Average memory used (kb): N/A Minor page faults: 142566 Major page faults: 0 Voluntary context switches: 3429