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 07:13:56 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.494- 6 1.64 5 1.65 2 0.570 0.452 0.404- 8 1.64 6 1.65 3 0.323 0.349 0.676- 5 1.65 7 1.65 4 0.376 0.579 0.543- 8 1.64 7 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.334 0.097 0.671- 5 1.48 10 0.219 0.211 0.486- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.706 0.298 0.556- 6 1.49 13 0.155 0.543 0.659- 7 1.49 14 0.358 0.568 0.799- 7 1.49 15 0.317 0.913 0.432- 18 0.76 16 0.474 0.673 0.331- 8 1.48 17 0.615 0.667 0.534- 8 1.49 18 0.281 0.858 0.469- 15 0.76 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) 0.472274650 0.215162650 0.493808180 0.570226660 0.451653720 0.403600530 0.322510960 0.349207010 0.676232050 0.375747790 0.579072520 0.543164070 0.333204160 0.214918940 0.581677500 0.606264960 0.296528480 0.445134330 0.300246290 0.512396040 0.672960600 0.511507610 0.596987830 0.452714960 0.334307340 0.096633220 0.671279160 0.218803360 0.211452020 0.486329660 0.659143700 0.228668040 0.324213010 0.705667270 0.298082300 0.556406580 0.155359770 0.542983110 0.659350200 0.357879140 0.567719370 0.798525620 0.316526970 0.913418910 0.431541490 0.474304550 0.673387330 0.331139220 0.614886290 0.666611150 0.534458320 0.281224640 0.857635330 0.468522140 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) 0.47227465 0.21516265 0.49380818 0.57022666 0.45165372 0.40360053 0.32251096 0.34920701 0.67623205 0.37574779 0.57907252 0.54316407 0.33320416 0.21491894 0.58167750 0.60626496 0.29652848 0.44513433 0.30024629 0.51239604 0.67296060 0.51150761 0.59698783 0.45271496 0.33430734 0.09663322 0.67127916 0.21880336 0.21145202 0.48632966 0.65914370 0.22866804 0.32421301 0.70566727 0.29808230 0.55640658 0.15535977 0.54298311 0.65935020 0.35787914 0.56771937 0.79852562 0.31652697 0.91341891 0.43154149 0.47430455 0.67338733 0.33113922 0.61488629 0.66661115 0.53445832 0.28122464 0.85763533 0.46852214 position of ions in cartesian coordinates (Angst): 4.72274650 2.15162650 4.93808180 5.70226660 4.51653720 4.03600530 3.22510960 3.49207010 6.76232050 3.75747790 5.79072520 5.43164070 3.33204160 2.14918940 5.81677500 6.06264960 2.96528480 4.45134330 3.00246290 5.12396040 6.72960600 5.11507610 5.96987830 4.52714960 3.34307340 0.96633220 6.71279160 2.18803360 2.11452020 4.86329660 6.59143700 2.28668040 3.24213010 7.05667270 2.98082300 5.56406580 1.55359770 5.42983110 6.59350200 3.57879140 5.67719370 7.98525620 3.16526970 9.13418910 4.31541490 4.74304550 6.73387330 3.31139220 6.14886290 6.66611150 5.34458320 2.81224640 8.57635330 4.68522140 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3739799E+03 (-0.1428017E+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 = 1065.65763534 -Hartree energ DENC = -2857.28579831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04181539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02029705 eigenvalues EBANDS = -267.17883450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.97993297 eV energy without entropy = 373.95963592 energy(sigma->0) = 373.97316729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3706849E+03 (-0.3580841E+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 = 1065.65763534 -Hartree energ DENC = -2857.28579831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04181539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147969 eigenvalues EBANDS = -637.84494155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29500854 eV energy without entropy = 3.29352886 energy(sigma->0) = 3.29451532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000146E+03 (-0.9968531E+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 = 1065.65763534 -Hartree energ DENC = -2857.28579831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04181539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01437234 eigenvalues EBANDS = -737.87243543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.71959267 eV energy without entropy = -96.73396502 energy(sigma->0) = -96.72438346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4532836E+01 (-0.4522168E+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 = 1065.65763534 -Hartree energ DENC = -2857.28579831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04181539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01777035 eigenvalues EBANDS = -742.40866942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25242866 eV energy without entropy = -101.27019901 energy(sigma->0) = -101.25835211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8904062E-01 (-0.8899978E-01) number of electron 49.9999929 magnetization augmentation part 2.7010539 magnetization Broyden mixing: rms(total) = 0.22686E+01 rms(broyden)= 0.22678E+01 rms(prec ) = 0.27721E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -2857.28579831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04181539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01742353 eigenvalues EBANDS = -742.49736323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34146928 eV energy without entropy = -101.35889282 energy(sigma->0) = -101.34727713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8666807E+01 (-0.3098686E+01) number of electron 49.9999938 magnetization augmentation part 2.1316067 magnetization Broyden mixing: rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01 rms(prec ) = 0.13215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 1.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -2959.26556851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88261307 PAW double counting = 3155.38485495 -3093.77757756 entropy T*S EENTRO = 0.01746741 eigenvalues EBANDS = -637.20923779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67466189 eV energy without entropy = -92.69212930 energy(sigma->0) = -92.68048436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8651900E+00 (-0.1717041E+00) number of electron 49.9999939 magnetization augmentation part 2.0461149 magnetization Broyden mixing: rms(total) = 0.47940E+00 rms(broyden)= 0.47933E+00 rms(prec ) = 0.58296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1141 1.4391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -2985.53388629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05917369 PAW double counting = 4867.82216987 -4806.33831619 entropy T*S EENTRO = 0.01528136 eigenvalues EBANDS = -612.12668089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80947192 eV energy without entropy = -91.82475328 energy(sigma->0) = -91.81456571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3751860E+00 (-0.5447776E-01) number of electron 49.9999939 magnetization augmentation part 2.0649619 magnetization Broyden mixing: rms(total) = 0.16232E+00 rms(broyden)= 0.16230E+00 rms(prec ) = 0.22107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1941 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3001.10970183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36400378 PAW double counting = 5638.30134251 -5576.82974019 entropy T*S EENTRO = 0.01396280 eigenvalues EBANDS = -597.46693956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43428595 eV energy without entropy = -91.44824876 energy(sigma->0) = -91.43894022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8075079E-01 (-0.1317761E-01) number of electron 49.9999939 magnetization augmentation part 2.0671502 magnetization Broyden mixing: rms(total) = 0.42171E-01 rms(broyden)= 0.42150E-01 rms(prec ) = 0.84813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5729 2.4296 1.0967 1.0967 1.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3016.80270921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36734869 PAW double counting = 5938.75675152 -5877.33829958 entropy T*S EENTRO = 0.01392274 eigenvalues EBANDS = -582.64333586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35353516 eV energy without entropy = -91.36745791 energy(sigma->0) = -91.35817608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8110331E-02 (-0.4379299E-02) number of electron 49.9999939 magnetization augmentation part 2.0565656 magnetization Broyden mixing: rms(total) = 0.29924E-01 rms(broyden)= 0.29912E-01 rms(prec ) = 0.52810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6398 2.4719 2.4719 0.9447 1.1552 1.1552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3026.52496006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75053665 PAW double counting = 5951.94758669 -5890.54428628 entropy T*S EENTRO = 0.01425762 eigenvalues EBANDS = -573.28134599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34542483 eV energy without entropy = -91.35968246 energy(sigma->0) = -91.35017737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4331679E-02 (-0.1160045E-02) number of electron 49.9999939 magnetization augmentation part 2.0633445 magnetization Broyden mixing: rms(total) = 0.13092E-01 rms(broyden)= 0.13084E-01 rms(prec ) = 0.29086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6570 2.7979 1.9375 1.9375 0.9492 1.1599 1.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3027.81581870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66647224 PAW double counting = 5875.46519937 -5814.01686219 entropy T*S EENTRO = 0.01421294 eigenvalues EBANDS = -571.95574670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34975651 eV energy without entropy = -91.36396945 energy(sigma->0) = -91.35449416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3266179E-02 (-0.2845674E-03) number of electron 49.9999939 magnetization augmentation part 2.0639664 magnetization Broyden mixing: rms(total) = 0.10783E-01 rms(broyden)= 0.10782E-01 rms(prec ) = 0.18946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7551 3.4885 2.5303 2.0118 1.1438 1.1438 0.9839 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3030.80922063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76287608 PAW double counting = 5890.11616804 -5828.66379949 entropy T*S EENTRO = 0.01417263 eigenvalues EBANDS = -569.06600583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35302269 eV energy without entropy = -91.36719532 energy(sigma->0) = -91.35774690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.3448904E-02 (-0.1178602E-03) number of electron 49.9999939 magnetization augmentation part 2.0620456 magnetization Broyden mixing: rms(total) = 0.42906E-02 rms(broyden)= 0.42885E-02 rms(prec ) = 0.89006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8369 4.2915 2.5378 2.1602 1.3600 0.9453 1.0687 1.1658 1.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3032.31264404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77422088 PAW double counting = 5889.04677382 -5827.59459522 entropy T*S EENTRO = 0.01421929 eigenvalues EBANDS = -567.57723285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35647159 eV energy without entropy = -91.37069088 energy(sigma->0) = -91.36121136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3231189E-02 (-0.7157042E-04) number of electron 49.9999939 magnetization augmentation part 2.0610861 magnetization Broyden mixing: rms(total) = 0.38499E-02 rms(broyden)= 0.38471E-02 rms(prec ) = 0.60606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8814 5.3317 2.6572 2.2564 1.4130 0.9253 1.1136 1.1136 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.01213299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78397101 PAW double counting = 5895.80566133 -5834.35556508 entropy T*S EENTRO = 0.01426514 eigenvalues EBANDS = -566.88868872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35970278 eV energy without entropy = -91.37396793 energy(sigma->0) = -91.36445783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1305688E-02 (-0.1353575E-04) number of electron 49.9999939 magnetization augmentation part 2.0608824 magnetization Broyden mixing: rms(total) = 0.32311E-02 rms(broyden)= 0.32307E-02 rms(prec ) = 0.47069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9853 6.2822 2.8593 2.3671 1.9308 1.1696 1.1696 0.9424 0.9424 1.0950 1.0950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.14861747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78570186 PAW double counting = 5896.36082571 -5834.91134800 entropy T*S EENTRO = 0.01424141 eigenvalues EBANDS = -566.75459852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36100847 eV energy without entropy = -91.37524988 energy(sigma->0) = -91.36575561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1490430E-02 (-0.3211658E-04) number of electron 49.9999939 magnetization augmentation part 2.0620237 magnetization Broyden mixing: rms(total) = 0.17007E-02 rms(broyden)= 0.16984E-02 rms(prec ) = 0.24697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0296 6.8838 3.2497 2.5675 2.0155 1.3122 1.1528 1.1528 0.9422 0.9422 1.0532 1.0532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.04063125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77306040 PAW double counting = 5890.98615217 -5829.53426714 entropy T*S EENTRO = 0.01422175 eigenvalues EBANDS = -566.85382136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36249890 eV energy without entropy = -91.37672065 energy(sigma->0) = -91.36723949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4403302E-03 (-0.6625218E-05) number of electron 49.9999939 magnetization augmentation part 2.0620707 magnetization Broyden mixing: rms(total) = 0.12315E-02 rms(broyden)= 0.12311E-02 rms(prec ) = 0.15951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0582 7.0246 3.6939 2.7196 2.3285 1.7418 1.0709 1.0709 1.0995 1.0995 0.9188 0.9652 0.9652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.04645499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77284249 PAW double counting = 5891.28465926 -5829.83314027 entropy T*S EENTRO = 0.01423943 eigenvalues EBANDS = -566.84787169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36293923 eV energy without entropy = -91.37717866 energy(sigma->0) = -91.36768571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2444231E-03 (-0.4233613E-05) number of electron 49.9999939 magnetization augmentation part 2.0618872 magnetization Broyden mixing: rms(total) = 0.90765E-03 rms(broyden)= 0.90731E-03 rms(prec ) = 0.11097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0647 7.3522 4.2636 2.7047 2.4281 1.8098 0.9651 0.9651 1.1702 1.1702 1.0994 1.0994 0.8863 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.02322320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77203186 PAW double counting = 5891.26003590 -5829.80870005 entropy T*S EENTRO = 0.01424195 eigenvalues EBANDS = -566.87035665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36318366 eV energy without entropy = -91.37742560 energy(sigma->0) = -91.36793097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4009513E-04 (-0.6878710E-06) number of electron 49.9999939 magnetization augmentation part 2.0617193 magnetization Broyden mixing: rms(total) = 0.43755E-03 rms(broyden)= 0.43738E-03 rms(prec ) = 0.57947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0468 7.5618 4.3699 2.7465 2.3876 1.8646 1.0563 1.0563 1.2183 1.2183 1.1455 1.1455 0.9590 0.9631 0.9631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.03332437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77287667 PAW double counting = 5892.19937360 -5830.74838033 entropy T*S EENTRO = 0.01423950 eigenvalues EBANDS = -566.86079536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36322375 eV energy without entropy = -91.37746325 energy(sigma->0) = -91.36797025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3015874E-04 (-0.7689577E-06) number of electron 49.9999939 magnetization augmentation part 2.0617547 magnetization Broyden mixing: rms(total) = 0.18834E-03 rms(broyden)= 0.18779E-03 rms(prec ) = 0.26072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0285 7.8096 4.5809 2.6204 2.6204 1.9201 1.5574 1.0313 1.0313 1.1459 1.1459 1.1123 1.1123 0.9110 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.02784001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77273295 PAW double counting = 5892.12936494 -5830.67830578 entropy T*S EENTRO = 0.01423476 eigenvalues EBANDS = -566.86622729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36325391 eV energy without entropy = -91.37748867 energy(sigma->0) = -91.36799883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1203325E-04 (-0.2274759E-06) number of electron 49.9999939 magnetization augmentation part 2.0617459 magnetization Broyden mixing: rms(total) = 0.25191E-03 rms(broyden)= 0.25187E-03 rms(prec ) = 0.31887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0016 7.9059 4.6683 2.6734 2.6734 1.9053 1.9053 1.0493 1.0493 1.1235 1.1235 0.9279 0.9279 1.0271 1.0271 1.0189 1.0189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.02793905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77276752 PAW double counting = 5892.24678757 -5830.79580228 entropy T*S EENTRO = 0.01423493 eigenvalues EBANDS = -566.86610116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36326594 eV energy without entropy = -91.37750087 energy(sigma->0) = -91.36801092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4388340E-05 (-0.5174929E-07) number of electron 49.9999939 magnetization augmentation part 2.0617459 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.65763534 -Hartree energ DENC = -3033.02698452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77269320 PAW double counting = 5892.30886560 -5830.85787559 entropy T*S EENTRO = 0.01423572 eigenvalues EBANDS = -566.86699128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36327033 eV energy without entropy = -91.37750605 energy(sigma->0) = -91.36801557 -------------------------------------------------------------------------------------------------------- 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 -79.7023 2 -79.7066 3 -79.7397 4 -79.7602 5 -93.1503 6 -93.1428 7 -93.1865 8 -93.1365 9 -39.6849 10 -39.6562 11 -39.6849 12 -39.6377 13 -39.7131 14 -39.7134 15 -40.3845 16 -39.6648 17 -39.6530 18 -40.3881 E-fermi : -5.7134 XC(G=0): -2.6024 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3238 2.00000 2 -23.8040 2.00000 3 -23.7967 2.00000 4 -23.2544 2.00000 5 -14.3056 2.00000 6 -13.1117 2.00000 7 -13.0279 2.00000 8 -11.0838 2.00000 9 -10.2686 2.00000 10 -9.6500 2.00000 11 -9.3774 2.00000 12 -9.1832 2.00000 13 -9.1068 2.00000 14 -9.0551 2.00000 15 -8.8048 2.00000 16 -8.5186 2.00000 17 -8.1312 2.00000 18 -7.6771 2.00000 19 -7.6286 2.00000 20 -7.1880 2.00000 21 -6.9860 2.00000 22 -6.8717 2.00000 23 -6.2141 2.00228 24 -6.1740 2.00533 25 -5.8761 1.98691 26 0.1697 0.00000 27 0.3916 0.00000 28 0.5199 0.00000 29 0.5726 0.00000 30 0.7490 0.00000 31 1.2947 0.00000 32 1.4005 0.00000 33 1.4962 0.00000 34 1.5832 0.00000 35 1.7771 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3243 2.00000 2 -23.8044 2.00000 3 -23.7971 2.00000 4 -23.2550 2.00000 5 -14.3058 2.00000 6 -13.1122 2.00000 7 -13.0281 2.00000 8 -11.0844 2.00000 9 -10.2670 2.00000 10 -9.6523 2.00000 11 -9.3771 2.00000 12 -9.1845 2.00000 13 -9.1074 2.00000 14 -9.0555 2.00000 15 -8.8050 2.00000 16 -8.5191 2.00000 17 -8.1320 2.00000 18 -7.6776 2.00000 19 -7.6297 2.00000 20 -7.1892 2.00000 21 -6.9867 2.00000 22 -6.8727 2.00000 23 -6.2108 2.00246 24 -6.1748 2.00525 25 -5.8832 2.00317 26 0.2958 0.00000 27 0.3389 0.00000 28 0.5603 0.00000 29 0.6855 0.00000 30 0.7286 0.00000 31 0.9609 0.00000 32 1.3990 0.00000 33 1.5536 0.00000 34 1.6766 0.00000 35 1.6925 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3242 2.00000 2 -23.8046 2.00000 3 -23.7971 2.00000 4 -23.2549 2.00000 5 -14.3053 2.00000 6 -13.1133 2.00000 7 -13.0284 2.00000 8 -11.0833 2.00000 9 -10.2439 2.00000 10 -9.6285 2.00000 11 -9.4500 2.00000 12 -9.2819 2.00000 13 -9.1576 2.00000 14 -8.9124 2.00000 15 -8.7377 2.00000 16 -8.5195 2.00000 17 -8.1627 2.00000 18 -7.6768 2.00000 19 -7.6289 2.00000 20 -7.1902 2.00000 21 -6.9849 2.00000 22 -6.8843 2.00000 23 -6.2135 2.00231 24 -6.1774 2.00498 25 -5.8731 1.97938 26 0.2615 0.00000 27 0.4279 0.00000 28 0.4912 0.00000 29 0.6600 0.00000 30 0.9343 0.00000 31 1.0645 0.00000 32 1.2916 0.00000 33 1.5255 0.00000 34 1.6054 0.00000 35 1.7146 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3242 2.00000 2 -23.8045 2.00000 3 -23.7972 2.00000 4 -23.2550 2.00000 5 -14.3058 2.00000 6 -13.1120 2.00000 7 -13.0281 2.00000 8 -11.0843 2.00000 9 -10.2687 2.00000 10 -9.6505 2.00000 11 -9.3778 2.00000 12 -9.1838 2.00000 13 -9.1074 2.00000 14 -9.0560 2.00000 15 -8.8052 2.00000 16 -8.5182 2.00000 17 -8.1322 2.00000 18 -7.6777 2.00000 19 -7.6295 2.00000 20 -7.1894 2.00000 21 -6.9853 2.00000 22 -6.8725 2.00000 23 -6.2145 2.00226 24 -6.1758 2.00514 25 -5.8780 1.99155 26 0.2606 0.00000 27 0.4379 0.00000 28 0.5087 0.00000 29 0.6890 0.00000 30 0.7395 0.00000 31 0.8572 0.00000 32 1.3138 0.00000 33 1.5265 0.00000 34 1.6693 0.00000 35 1.7513 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3242 2.00000 2 -23.8045 2.00000 3 -23.7970 2.00000 4 -23.2550 2.00000 5 -14.3053 2.00000 6 -13.1135 2.00000 7 -13.0284 2.00000 8 -11.0832 2.00000 9 -10.2420 2.00000 10 -9.6303 2.00000 11 -9.4495 2.00000 12 -9.2819 2.00000 13 -9.1583 2.00000 14 -8.9123 2.00000 15 -8.7375 2.00000 16 -8.5192 2.00000 17 -8.1629 2.00000 18 -7.6766 2.00000 19 -7.6291 2.00000 20 -7.1905 2.00000 21 -6.9850 2.00000 22 -6.8840 2.00000 23 -6.2100 2.00250 24 -6.1771 2.00501 25 -5.8795 1.99492 26 0.3222 0.00000 27 0.5143 0.00000 28 0.5322 0.00000 29 0.6578 0.00000 30 0.9128 0.00000 31 1.0900 0.00000 32 1.2496 0.00000 33 1.4549 0.00000 34 1.5031 0.00000 35 1.6324 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3242 2.00000 2 -23.8046 2.00000 3 -23.7971 2.00000 4 -23.2549 2.00000 5 -14.3053 2.00000 6 -13.1134 2.00000 7 -13.0283 2.00000 8 -11.0834 2.00000 9 -10.2437 2.00000 10 -9.6285 2.00000 11 -9.4499 2.00000 12 -9.2818 2.00000 13 -9.1582 2.00000 14 -8.9126 2.00000 15 -8.7376 2.00000 16 -8.5185 2.00000 17 -8.1633 2.00000 18 -7.6768 2.00000 19 -7.6290 2.00000 20 -7.1904 2.00000 21 -6.9837 2.00000 22 -6.8839 2.00000 23 -6.2132 2.00233 24 -6.1784 2.00488 25 -5.8743 1.98243 26 0.3547 0.00000 27 0.3816 0.00000 28 0.5546 0.00000 29 0.7210 0.00000 30 0.9261 0.00000 31 1.0341 0.00000 32 1.2571 0.00000 33 1.3673 0.00000 34 1.5438 0.00000 35 1.7245 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3242 2.00000 2 -23.8044 2.00000 3 -23.7971 2.00000 4 -23.2550 2.00000 5 -14.3058 2.00000 6 -13.1121 2.00000 7 -13.0281 2.00000 8 -11.0844 2.00000 9 -10.2667 2.00000 10 -9.6522 2.00000 11 -9.3772 2.00000 12 -9.1847 2.00000 13 -9.1073 2.00000 14 -9.0561 2.00000 15 -8.8049 2.00000 16 -8.5180 2.00000 17 -8.1325 2.00000 18 -7.6775 2.00000 19 -7.6297 2.00000 20 -7.1897 2.00000 21 -6.9856 2.00000 22 -6.8723 2.00000 23 -6.2105 2.00247 24 -6.1758 2.00515 25 -5.8845 2.00578 26 0.2831 0.00000 27 0.4001 0.00000 28 0.5330 0.00000 29 0.7229 0.00000 30 0.8648 0.00000 31 1.0734 0.00000 32 1.1880 0.00000 33 1.3975 0.00000 34 1.6195 0.00000 35 1.7363 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3238 2.00000 2 -23.8041 2.00000 3 -23.7967 2.00000 4 -23.2546 2.00000 5 -14.3051 2.00000 6 -13.1133 2.00000 7 -13.0282 2.00000 8 -11.0828 2.00000 9 -10.2416 2.00000 10 -9.6300 2.00000 11 -9.4489 2.00000 12 -9.2814 2.00000 13 -9.1586 2.00000 14 -8.9121 2.00000 15 -8.7371 2.00000 16 -8.5179 2.00000 17 -8.1631 2.00000 18 -7.6759 2.00000 19 -7.6285 2.00000 20 -7.1901 2.00000 21 -6.9836 2.00000 22 -6.8831 2.00000 23 -6.2091 2.00255 24 -6.1779 2.00493 25 -5.8800 1.99607 26 0.3480 0.00000 27 0.4701 0.00000 28 0.5513 0.00000 29 0.6836 0.00000 30 1.0271 0.00000 31 1.2161 0.00000 32 1.2468 0.00000 33 1.4369 0.00000 34 1.5433 0.00000 35 1.6371 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.683 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.002 -16.765 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003 -0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050 -0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086 0.002 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.795 0.049 -0.062 12.660 -0.017 0.050 -15.558 0.023 -0.067 0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.568 0.116 -0.002 0.003 0.050 -0.086 12.795 -0.067 0.116 -15.739 total augmentation occupancy for first ion, spin component: 1 3.014 0.575 0.136 0.064 -0.006 0.055 0.026 -0.003 0.575 0.140 0.126 0.061 -0.006 0.025 0.012 -0.001 0.136 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051 0.064 0.061 -0.029 2.295 -0.123 -0.018 0.289 -0.087 -0.006 -0.006 0.073 -0.123 2.468 0.051 -0.087 0.415 0.055 0.025 0.276 -0.018 0.051 0.038 -0.005 0.014 0.026 0.012 -0.018 0.289 -0.087 -0.005 0.042 -0.024 -0.003 -0.001 0.051 -0.087 0.415 0.014 -0.024 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 121.90853 1227.44523 -283.69823 -35.15591 -36.71632 -735.38478 Hartree 820.40849 1676.65138 535.96737 -31.87475 -23.52998 -474.49977 E(xc) -204.52972 -203.93211 -204.77898 0.05504 -0.09144 -0.66761 Local -1521.17336 -3461.65364 -841.68128 69.30563 56.82563 1184.08540 n-local 14.90586 14.08163 15.33767 -0.40650 0.36173 0.99079 augment 7.63047 6.96729 7.95067 0.00221 0.04500 0.80262 Kinetic 750.27813 729.88672 760.21892 -1.98872 3.15719 24.51316 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0385377 -3.0204422 -3.1507980 -0.0630042 0.0518080 -0.1601926 in kB -4.8682762 -4.8392840 -5.0481371 -0.1009438 0.0830057 -0.2566569 external PRESSURE = -4.9185658 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.344E+02 0.183E+03 0.579E+02 0.352E+02 -.198E+03 -.656E+02 -.812E+00 0.159E+02 0.774E+01 0.683E-04 0.225E-03 0.225E-03 -.128E+03 -.445E+02 0.161E+03 0.132E+03 0.461E+02 -.179E+03 -.440E+01 -.174E+01 0.181E+02 0.142E-03 0.231E-03 -.464E-03 0.829E+02 0.574E+02 -.188E+03 -.806E+02 -.630E+02 0.207E+03 -.232E+01 0.573E+01 -.192E+02 -.379E-04 -.512E-05 0.657E-03 0.880E+02 -.157E+03 0.152E+02 -.100E+03 0.167E+03 -.231E+02 0.120E+02 -.966E+01 0.792E+01 -.194E-04 0.235E-03 0.591E-04 0.113E+03 0.139E+03 -.177E+02 -.116E+03 -.141E+03 0.175E+02 0.268E+01 0.237E+01 0.948E-01 -.759E-03 0.292E-03 0.817E-03 -.166E+03 0.802E+02 0.405E+02 0.169E+03 -.815E+02 -.405E+02 -.329E+01 0.132E+01 -.507E-01 0.613E-03 0.824E-03 -.377E-03 0.106E+03 -.909E+02 -.131E+03 -.108E+03 0.927E+02 0.134E+03 0.172E+01 -.182E+01 -.219E+01 0.163E-03 -.247E-03 0.238E-05 -.762E+02 -.154E+03 0.593E+02 0.778E+02 0.157E+03 -.599E+02 -.147E+01 -.300E+01 0.619E+00 -.520E-04 -.285E-03 -.339E-04 0.918E+01 0.409E+02 -.309E+02 -.914E+01 -.435E+02 0.328E+02 -.254E-01 0.257E+01 -.194E+01 -.612E-04 -.535E-04 0.758E-04 0.451E+02 0.153E+02 0.270E+02 -.476E+02 -.154E+02 -.290E+02 0.242E+01 0.843E-01 0.203E+01 -.793E-04 0.490E-07 0.305E-04 -.290E+02 0.258E+02 0.398E+02 0.302E+02 -.272E+02 -.424E+02 -.114E+01 0.147E+01 0.263E+01 0.627E-04 0.530E-05 -.888E-04 -.453E+02 0.888E+01 -.282E+02 0.474E+02 -.886E+01 0.305E+02 -.210E+01 -.272E-01 -.234E+01 0.657E-04 0.494E-04 0.361E-04 0.506E+02 -.168E+02 -.878E+01 -.537E+02 0.174E+02 0.850E+01 0.311E+01 -.659E+00 0.298E+00 -.746E-05 -.830E-05 0.516E-04 -.635E+01 -.236E+02 -.486E+02 0.757E+01 0.248E+02 0.513E+02 -.123E+01 -.118E+01 -.269E+01 0.111E-04 0.159E-04 0.364E-04 0.160E+00 -.130E+02 0.192E+02 0.207E+01 0.165E+02 -.216E+02 -.232E+01 -.365E+01 0.244E+01 0.260E-04 -.375E-04 0.305E-04 0.319E+01 -.321E+02 0.429E+02 -.399E+01 0.337E+02 -.455E+02 0.820E+00 -.166E+01 0.265E+01 0.190E-04 0.218E-04 -.325E-04 -.389E+02 -.330E+02 -.184E+02 0.411E+02 0.345E+02 0.201E+02 -.218E+01 -.148E+01 -.173E+01 -.312E-04 0.109E-05 0.491E-05 0.218E+02 0.736E+01 -.323E+01 -.241E+02 -.109E+02 0.557E+01 0.232E+01 0.368E+01 -.242E+01 0.552E-04 0.418E-05 0.271E-04 ----------------------------------------------------------------------------------------------- -.383E+01 -.827E+01 -.120E+02 0.355E-14 0.176E-12 0.542E-13 0.381E+01 0.825E+01 0.120E+02 0.179E-03 0.127E-02 0.106E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72275 2.15163 4.93808 -0.058195 0.001266 0.046110 5.70227 4.51654 4.03601 -0.009166 -0.080839 0.030542 3.22511 3.49207 6.76232 0.001936 0.085894 0.005051 3.75748 5.79073 5.43164 -0.076419 -0.036640 0.047377 3.33204 2.14919 5.81677 0.042854 -0.023772 -0.044134 6.06265 2.96528 4.45134 0.022049 0.032022 -0.010173 3.00246 5.12396 6.72961 0.006757 -0.029408 -0.003988 5.11508 5.96988 4.52715 0.060223 0.045157 -0.051058 3.34307 0.96633 6.71279 0.008066 0.012803 0.016192 2.18803 2.11452 4.86330 -0.005398 0.000103 0.005963 6.59144 2.28668 3.24213 -0.001096 0.000460 0.002162 7.05667 2.98082 5.56407 -0.014593 -0.004497 -0.015267 1.55360 5.42983 6.59350 0.000447 -0.006132 0.012258 3.57879 5.67719 7.98526 -0.011163 -0.020510 -0.010612 3.16527 9.13419 4.31541 -0.088097 -0.127636 0.074994 4.74305 6.73387 3.31139 0.025963 0.010257 -0.001366 6.14886 6.66611 5.34458 0.012515 0.000124 -0.013544 2.81225 8.57635 4.68522 0.083315 0.141347 -0.090505 ----------------------------------------------------------------------------------- total drift: -0.020209 -0.020513 0.024972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3632703310 eV energy without entropy= -91.3775060480 energy(sigma->0) = -91.36801557 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 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 2.977 0.005 4.217 5 0.672 0.954 0.304 1.931 6 0.671 0.955 0.306 1.932 7 0.673 0.955 0.305 1.932 8 0.672 0.957 0.308 1.937 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 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 158.339 User time (sec): 157.519 System time (sec): 0.820 Elapsed time (sec): 158.509 Maximum memory used (kb): 897056. Average memory used (kb): N/A Minor page faults: 164059 Major page faults: 0 Voluntary context switches: 2401