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 06:00:43 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- 6 1.64 5 1.64 2 0.569 0.452 0.402- 8 1.64 6 1.64 3 0.323 0.349 0.677- 7 1.64 5 1.65 4 0.375 0.578 0.543- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.335 0.097 0.672- 5 1.48 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.301 0.556- 6 1.49 13 0.154 0.542 0.659- 7 1.49 14 0.357 0.568 0.798- 7 1.49 15 0.318 0.908 0.428- 18 0.75 16 0.474 0.675 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.285 0.857 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) 0.472085520 0.215885870 0.493894700 0.568974930 0.451934880 0.402123820 0.323065280 0.349330890 0.676952790 0.375166230 0.578317460 0.543135910 0.333354600 0.215158790 0.581948280 0.605799790 0.297456370 0.444697990 0.299532790 0.512086450 0.673134650 0.511026300 0.597295420 0.452551300 0.335146440 0.096832060 0.671521600 0.218336850 0.212299190 0.487202010 0.659370510 0.229081670 0.324400720 0.704865960 0.301027220 0.556013320 0.154407900 0.541728980 0.659286090 0.356562570 0.568364750 0.798472580 0.317944220 0.908031620 0.428192140 0.474092040 0.674712050 0.331527570 0.614961440 0.666259910 0.534442820 0.285392730 0.856714350 0.471559400 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) 0.47208552 0.21588587 0.49389470 0.56897493 0.45193488 0.40212382 0.32306528 0.34933089 0.67695279 0.37516623 0.57831746 0.54313591 0.33335460 0.21515879 0.58194828 0.60579979 0.29745637 0.44469799 0.29953279 0.51208645 0.67313465 0.51102630 0.59729542 0.45255130 0.33514644 0.09683206 0.67152160 0.21833685 0.21229919 0.48720201 0.65937051 0.22908167 0.32440072 0.70486596 0.30102722 0.55601332 0.15440790 0.54172898 0.65928609 0.35656257 0.56836475 0.79847258 0.31794422 0.90803162 0.42819214 0.47409204 0.67471205 0.33152757 0.61496144 0.66625991 0.53444282 0.28539273 0.85671435 0.47155940 position of ions in cartesian coordinates (Angst): 4.72085520 2.15885870 4.93894700 5.68974930 4.51934880 4.02123820 3.23065280 3.49330890 6.76952790 3.75166230 5.78317460 5.43135910 3.33354600 2.15158790 5.81948280 6.05799790 2.97456370 4.44697990 2.99532790 5.12086450 6.73134650 5.11026300 5.97295420 4.52551300 3.35146440 0.96832060 6.71521600 2.18336850 2.12299190 4.87202010 6.59370510 2.29081670 3.24400720 7.04865960 3.01027220 5.56013320 1.54407900 5.41728980 6.59286090 3.56562570 5.68364750 7.98472580 3.17944220 9.08031620 4.28192140 4.74092040 6.74712050 3.31527570 6.14961440 6.66259910 5.34442820 2.85392730 8.56714350 4.71559400 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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) : 0.3741175E+03 (-0.1428138E+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 = 1068.05331715 -Hartree energ DENC = -2859.49521979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05119067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01963529 eigenvalues EBANDS = -267.23619442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.11754690 eV energy without entropy = 374.09791161 energy(sigma->0) = 374.11100180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708648E+03 (-0.3581859E+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 = 1068.05331715 -Hartree energ DENC = -2859.49521979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05119067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147125 eigenvalues EBANDS = -638.08283991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25273737 eV energy without entropy = 3.25126612 energy(sigma->0) = 3.25224695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9999515E+02 (-0.9966511E+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 = 1068.05331715 -Hartree energ DENC = -2859.49521979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05119067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01443420 eigenvalues EBANDS = -738.09095737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74241715 eV energy without entropy = -96.75685134 energy(sigma->0) = -96.74722855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4531374E+01 (-0.4520832E+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 = 1068.05331715 -Hartree energ DENC = -2859.49521979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05119067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01799333 eigenvalues EBANDS = -742.62589014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27379079 eV energy without entropy = -101.29178412 energy(sigma->0) = -101.27978857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8861062E-01 (-0.8856926E-01) number of electron 49.9999954 magnetization augmentation part 2.7016767 magnetization Broyden mixing: rms(total) = 0.22703E+01 rms(broyden)= 0.22694E+01 rms(prec ) = 0.27742E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -2859.49521979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05119067 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01763801 eigenvalues EBANDS = -742.71414544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36240141 eV energy without entropy = -101.38003942 energy(sigma->0) = -101.36828075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8680938E+01 (-0.3099714E+01) number of electron 49.9999959 magnetization augmentation part 2.1324923 magnetization Broyden mixing: rms(total) = 0.11910E+01 rms(broyden)= 0.11907E+01 rms(prec ) = 0.13235E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 1.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -2961.57039538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89719106 PAW double counting = 3155.50166415 -3093.89492665 entropy T*S EENTRO = 0.01761448 eigenvalues EBANDS = -637.32107968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68146368 eV energy without entropy = -92.69907816 energy(sigma->0) = -92.68733517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8706629E+00 (-0.1726442E+00) number of electron 49.9999960 magnetization augmentation part 2.0468045 magnetization Broyden mixing: rms(total) = 0.47942E+00 rms(broyden)= 0.47935E+00 rms(prec ) = 0.58318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1126 1.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -2987.91458671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07990575 PAW double counting = 4870.28893954 -4808.80672671 entropy T*S EENTRO = 0.01543550 eigenvalues EBANDS = -612.16223646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81080074 eV energy without entropy = -91.82623624 energy(sigma->0) = -91.81594591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759871E+00 (-0.5432006E-01) number of electron 49.9999960 magnetization augmentation part 2.0654280 magnetization Broyden mixing: rms(total) = 0.16292E+00 rms(broyden)= 0.16290E+00 rms(prec ) = 0.22178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1952 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3003.55125730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38655877 PAW double counting = 5638.64889355 -5577.17926757 entropy T*S EENTRO = 0.01409911 eigenvalues EBANDS = -597.44230859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43481369 eV energy without entropy = -91.44891280 energy(sigma->0) = -91.43951339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8145735E-01 (-0.1315528E-01) number of electron 49.9999960 magnetization augmentation part 2.0676570 magnetization Broyden mixing: rms(total) = 0.42356E-01 rms(broyden)= 0.42335E-01 rms(prec ) = 0.85115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5796 2.4354 1.0961 1.0961 1.6908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3019.28259209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39148440 PAW double counting = 5940.14273129 -5878.72597749 entropy T*S EENTRO = 0.01405697 eigenvalues EBANDS = -582.58152775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35335634 eV energy without entropy = -91.36741330 energy(sigma->0) = -91.35804199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8259925E-02 (-0.4437804E-02) number of electron 49.9999960 magnetization augmentation part 2.0571258 magnetization Broyden mixing: rms(total) = 0.29926E-01 rms(broyden)= 0.29914E-01 rms(prec ) = 0.52751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6429 2.4757 2.4757 0.9474 1.1578 1.1578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3029.13552249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77782104 PAW double counting = 5951.60128328 -5890.19960033 entropy T*S EENTRO = 0.01440346 eigenvalues EBANDS = -573.09194972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34509641 eV energy without entropy = -91.35949988 energy(sigma->0) = -91.34989757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4425106E-02 (-0.1202119E-02) number of electron 49.9999960 magnetization augmentation part 2.0639265 magnetization Broyden mixing: rms(total) = 0.13359E-01 rms(broyden)= 0.13352E-01 rms(prec ) = 0.29198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6606 2.8042 1.9451 1.9451 0.9496 1.1597 1.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3030.35104070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68872093 PAW double counting = 5873.58764938 -5812.14044980 entropy T*S EENTRO = 0.01434645 eigenvalues EBANDS = -571.83721612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34952152 eV energy without entropy = -91.36386796 energy(sigma->0) = -91.35430367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3233235E-02 (-0.2921633E-03) number of electron 49.9999960 magnetization augmentation part 2.0647501 magnetization Broyden mixing: rms(total) = 0.11333E-01 rms(broyden)= 0.11332E-01 rms(prec ) = 0.19392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7660 3.5297 2.5376 2.0213 0.9869 0.9869 1.1500 1.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3033.31770141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78402362 PAW double counting = 5888.97925414 -5827.52761530 entropy T*S EENTRO = 0.01430006 eigenvalues EBANDS = -568.97348420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35275475 eV energy without entropy = -91.36705482 energy(sigma->0) = -91.35752144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3525040E-02 (-0.1467783E-03) number of electron 49.9999960 magnetization augmentation part 2.0622531 magnetization Broyden mixing: rms(total) = 0.41605E-02 rms(broyden)= 0.41572E-02 rms(prec ) = 0.87156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8332 4.3166 2.5419 2.1567 1.3049 0.9469 1.0671 1.1658 1.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3034.91812105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80076634 PAW double counting = 5890.27937291 -5828.82917038 entropy T*S EENTRO = 0.01435030 eigenvalues EBANDS = -567.39194626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35627979 eV energy without entropy = -91.37063010 energy(sigma->0) = -91.36106323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3091537E-02 (-0.5454777E-04) number of electron 49.9999960 magnetization augmentation part 2.0618104 magnetization Broyden mixing: rms(total) = 0.34033E-02 rms(broyden)= 0.34012E-02 rms(prec ) = 0.56492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 5.4260 2.6706 2.2935 1.5270 0.9254 1.0979 1.0979 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.50344901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80624585 PAW double counting = 5895.69845376 -5834.24902921 entropy T*S EENTRO = 0.01438530 eigenvalues EBANDS = -566.81444636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35937133 eV energy without entropy = -91.37375663 energy(sigma->0) = -91.36416643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1611543E-02 (-0.1436419E-04) number of electron 49.9999960 magnetization augmentation part 2.0614252 magnetization Broyden mixing: rms(total) = 0.32797E-02 rms(broyden)= 0.32794E-02 rms(prec ) = 0.46440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9902 6.2132 2.8067 2.2978 2.0095 1.2072 1.2072 0.9535 0.9535 1.1264 1.1264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.71554934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81006071 PAW double counting = 5896.99424135 -5835.54643105 entropy T*S EENTRO = 0.01436982 eigenvalues EBANDS = -566.60614271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36098288 eV energy without entropy = -91.37535270 energy(sigma->0) = -91.36577282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1353985E-02 (-0.3292108E-04) number of electron 49.9999960 magnetization augmentation part 2.0626000 magnetization Broyden mixing: rms(total) = 0.19342E-02 rms(broyden)= 0.19317E-02 rms(prec ) = 0.26925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0056 6.8343 3.2023 2.5410 1.9897 1.1603 1.1603 1.1606 0.9486 0.9486 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.57746645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79619364 PAW double counting = 5890.16393321 -5828.71334510 entropy T*S EENTRO = 0.01434248 eigenvalues EBANDS = -566.73446298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36233686 eV energy without entropy = -91.37667934 energy(sigma->0) = -91.36711769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3104987E-03 (-0.6019147E-05) number of electron 49.9999960 magnetization augmentation part 2.0625733 magnetization Broyden mixing: rms(total) = 0.12161E-02 rms(broyden)= 0.12157E-02 rms(prec ) = 0.16167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0069 7.0951 3.4258 2.6072 2.1515 1.6252 1.1254 1.1254 1.1320 1.1320 0.9387 0.9387 0.7856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.59954716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79731595 PAW double counting = 5891.86469111 -5830.41480230 entropy T*S EENTRO = 0.01436259 eigenvalues EBANDS = -566.71313588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36264736 eV energy without entropy = -91.37700994 energy(sigma->0) = -91.36743489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2571078E-03 (-0.4737409E-05) number of electron 49.9999960 magnetization augmentation part 2.0624512 magnetization Broyden mixing: rms(total) = 0.10719E-02 rms(broyden)= 0.10714E-02 rms(prec ) = 0.13503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0348 7.3183 4.1321 2.6312 2.4382 1.8465 1.1543 1.1543 1.0688 1.0688 0.9108 0.8953 0.9171 0.9171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.56620536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79595356 PAW double counting = 5891.52735871 -5830.07742983 entropy T*S EENTRO = 0.01436801 eigenvalues EBANDS = -566.74541790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36290447 eV energy without entropy = -91.37727248 energy(sigma->0) = -91.36769380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7701775E-04 (-0.8282159E-06) number of electron 49.9999960 magnetization augmentation part 2.0623122 magnetization Broyden mixing: rms(total) = 0.56886E-03 rms(broyden)= 0.56875E-03 rms(prec ) = 0.73952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 7.5757 4.3351 2.7130 2.3880 1.9018 1.0526 1.0526 1.1849 1.1849 1.1303 1.1303 0.9270 0.9249 0.9249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.56626750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79627504 PAW double counting = 5892.06893022 -5830.61922058 entropy T*S EENTRO = 0.01436439 eigenvalues EBANDS = -566.74553141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36298148 eV energy without entropy = -91.37734587 energy(sigma->0) = -91.36776961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3312784E-04 (-0.1544117E-05) number of electron 49.9999960 magnetization augmentation part 2.0622606 magnetization Broyden mixing: rms(total) = 0.34029E-03 rms(broyden)= 0.33944E-03 rms(prec ) = 0.45034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 7.7291 4.5098 2.6181 2.6181 1.8036 1.0195 1.0195 1.3404 1.1891 1.1891 1.1568 1.1568 0.9342 0.9342 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.57299312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79680646 PAW double counting = 5892.14973268 -5830.70004729 entropy T*S EENTRO = 0.01435686 eigenvalues EBANDS = -566.73933854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36301461 eV energy without entropy = -91.37737147 energy(sigma->0) = -91.36780023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1534002E-04 (-0.3434009E-06) number of electron 49.9999960 magnetization augmentation part 2.0622567 magnetization Broyden mixing: rms(total) = 0.31884E-03 rms(broyden)= 0.31881E-03 rms(prec ) = 0.40307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9875 7.8406 4.6344 2.6280 2.6280 1.8622 1.8622 1.0349 1.0349 1.1958 1.1958 1.1089 1.1089 0.9198 0.9198 0.9130 0.9130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.56930234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79658517 PAW double counting = 5892.21614063 -5830.76648468 entropy T*S EENTRO = 0.01435934 eigenvalues EBANDS = -566.74279643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36302995 eV energy without entropy = -91.37738929 energy(sigma->0) = -91.36781640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5413366E-05 (-0.1097701E-06) number of electron 49.9999960 magnetization augmentation part 2.0622567 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.05331715 -Hartree energ DENC = -3035.56970758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79661690 PAW double counting = 5892.29655205 -5830.84691159 entropy T*S EENTRO = 0.01436058 eigenvalues EBANDS = -566.74241407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36303537 eV energy without entropy = -91.37739594 energy(sigma->0) = -91.36782223 -------------------------------------------------------------------------------------------------------- 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 -79.7028 2 -79.6995 3 -79.7287 4 -79.7450 5 -93.1496 6 -93.1353 7 -93.1731 8 -93.1470 9 -39.6856 10 -39.6603 11 -39.6900 12 -39.6385 13 -39.7065 14 -39.7064 15 -40.4508 16 -39.6718 17 -39.6608 18 -40.4539 E-fermi : -5.7183 XC(G=0): -2.6007 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3188 2.00000 2 -23.7953 2.00000 3 -23.7915 2.00000 4 -23.2452 2.00000 5 -14.2985 2.00000 6 -13.1069 2.00000 7 -13.0145 2.00000 8 -11.0699 2.00000 9 -10.2755 2.00000 10 -9.6541 2.00000 11 -9.3856 2.00000 12 -9.1817 2.00000 13 -9.1522 2.00000 14 -9.0518 2.00000 15 -8.7993 2.00000 16 -8.5053 2.00000 17 -8.1300 2.00000 18 -7.6751 2.00000 19 -7.6286 2.00000 20 -7.1726 2.00000 21 -6.9750 2.00000 22 -6.8555 2.00000 23 -6.2167 2.00240 24 -6.1765 2.00560 25 -5.8809 1.98660 26 0.1781 0.00000 27 0.3944 0.00000 28 0.5204 0.00000 29 0.5745 0.00000 30 0.7445 0.00000 31 1.2959 0.00000 32 1.4072 0.00000 33 1.4978 0.00000 34 1.5771 0.00000 35 1.7775 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3192 2.00000 2 -23.7958 2.00000 3 -23.7920 2.00000 4 -23.2458 2.00000 5 -14.2987 2.00000 6 -13.1074 2.00000 7 -13.0147 2.00000 8 -11.0705 2.00000 9 -10.2738 2.00000 10 -9.6563 2.00000 11 -9.3853 2.00000 12 -9.1830 2.00000 13 -9.1528 2.00000 14 -9.0522 2.00000 15 -8.7995 2.00000 16 -8.5058 2.00000 17 -8.1307 2.00000 18 -7.6756 2.00000 19 -7.6296 2.00000 20 -7.1738 2.00000 21 -6.9757 2.00000 22 -6.8566 2.00000 23 -6.2137 2.00256 24 -6.1766 2.00558 25 -5.8881 2.00318 26 0.3052 0.00000 27 0.3419 0.00000 28 0.5647 0.00000 29 0.6840 0.00000 30 0.7257 0.00000 31 0.9586 0.00000 32 1.4053 0.00000 33 1.5430 0.00000 34 1.6761 0.00000 35 1.6985 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 ----------------------------------------------------------------------------------------------- -.348E+02 0.183E+03 0.579E+02 0.357E+02 -.199E+03 -.656E+02 -.895E+00 0.158E+02 0.769E+01 0.783E-05 0.190E-03 0.173E-03 -.126E+03 -.447E+02 0.164E+03 0.130E+03 0.464E+02 -.183E+03 -.403E+01 -.171E+01 0.185E+02 0.130E-03 0.251E-03 -.536E-03 0.813E+02 0.582E+02 -.189E+03 -.786E+02 -.640E+02 0.209E+03 -.272E+01 0.581E+01 -.193E+02 -.303E-04 0.142E-04 0.588E-03 0.881E+02 -.157E+03 0.154E+02 -.100E+03 0.166E+03 -.233E+02 0.120E+02 -.926E+01 0.797E+01 -.145E-03 0.297E-03 -.574E-04 0.114E+03 0.139E+03 -.178E+02 -.116E+03 -.142E+03 0.177E+02 0.258E+01 0.236E+01 0.111E+00 -.627E-03 0.379E-03 0.786E-03 -.166E+03 0.805E+02 0.405E+02 0.169E+03 -.816E+02 -.404E+02 -.335E+01 0.112E+01 -.959E-01 0.444E-03 0.868E-03 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--------------------------------------------------- free energy TOTEN = -91.3630353661 eV energy without entropy= -91.3773959444 energy(sigma->0) = -91.36782223 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.216 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.235 2.976 0.005 4.216 5 0.672 0.954 0.304 1.931 6 0.671 0.956 0.307 1.935 7 0.673 0.956 0.306 1.934 8 0.672 0.955 0.305 1.933 9 0.152 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 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.656 User time (sec): 157.884 System time (sec): 0.772 Elapsed time (sec): 158.811 Maximum memory used (kb): 891784. Average memory used (kb): N/A Minor page faults: 153342 Major page faults: 0 Voluntary context switches: 2285