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 05:55:02 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 0.464 0.256 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.352- 6 1.64 8 1.65 3 0.324 0.375 0.675- 5 1.64 7 1.65 4 0.269 0.639 0.627- 18 0.97 7 1.65 5 0.327 0.251 0.568- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.539 0.640 0.361- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.328 0.124 0.644- 5 1.48 10 0.210 0.259 0.476- 5 1.49 11 0.666 0.250 0.328- 6 1.48 12 0.684 0.368 0.544- 6 1.49 13 0.109 0.494 0.751- 7 1.48 14 0.325 0.542 0.861- 7 1.49 15 0.402 0.678 0.315- 8 1.49 16 0.641 0.707 0.277- 8 1.49 17 0.555 0.685 0.504- 8 1.50 18 0.357 0.677 0.611- 4 0.97 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) 0.464091060 0.255998640 0.477570980 0.556300510 0.476867690 0.351605630 0.323846590 0.374848690 0.675302630 0.268902680 0.638925450 0.626895520 0.327343010 0.251173260 0.568122330 0.597042380 0.336760360 0.426665550 0.255181270 0.512921700 0.733167500 0.538850880 0.640210250 0.361321090 0.328197700 0.123659110 0.644139270 0.210497910 0.259308760 0.476284410 0.665924180 0.250478550 0.327870970 0.683827540 0.367879140 0.543563220 0.109140860 0.494062710 0.750768060 0.324639470 0.542036640 0.861283720 0.402477130 0.678426550 0.315200310 0.641453630 0.707297170 0.276893990 0.555390980 0.685060600 0.503682660 0.356978150 0.676602560 0.610720030 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) 0.46409106 0.25599864 0.47757098 0.55630051 0.47686769 0.35160563 0.32384659 0.37484869 0.67530263 0.26890268 0.63892545 0.62689552 0.32734301 0.25117326 0.56812233 0.59704238 0.33676036 0.42666555 0.25518127 0.51292170 0.73316750 0.53885088 0.64021025 0.36132109 0.32819770 0.12365911 0.64413927 0.21049791 0.25930876 0.47628441 0.66592418 0.25047855 0.32787097 0.68382754 0.36787914 0.54356322 0.10914086 0.49406271 0.75076806 0.32463947 0.54203664 0.86128372 0.40247713 0.67842655 0.31520031 0.64145363 0.70729717 0.27689399 0.55539098 0.68506060 0.50368266 0.35697815 0.67660256 0.61072003 position of ions in cartesian coordinates (Angst): 4.64091060 2.55998640 4.77570980 5.56300510 4.76867690 3.51605630 3.23846590 3.74848690 6.75302630 2.68902680 6.38925450 6.26895520 3.27343010 2.51173260 5.68122330 5.97042380 3.36760360 4.26665550 2.55181270 5.12921700 7.33167500 5.38850880 6.40210250 3.61321090 3.28197700 1.23659110 6.44139270 2.10497910 2.59308760 4.76284410 6.65924180 2.50478550 3.27870970 6.83827540 3.67879140 5.43563220 1.09140860 4.94062710 7.50768060 3.24639470 5.42036640 8.61283720 4.02477130 6.78426550 3.15200310 6.41453630 7.07297170 2.76893990 5.55390980 6.85060600 5.03682660 3.56978150 6.76602560 6.10720030 -------------------------------------------------------------------------------------------------------- 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 1337 Maximum index for augmentation-charges 4061 (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) : 0.3658784E+03 (-0.1430079E+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 = 839.41632010 -Hartree energ DENC = -2633.54221720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86980888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00116405 eigenvalues EBANDS = -272.59145563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.87843820 eV energy without entropy = 365.87727414 energy(sigma->0) = 365.87805018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626311E+03 (-0.3496299E+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 = 839.41632010 -Hartree energ DENC = -2633.54221720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86980888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00202377 eigenvalues EBANDS = -635.22343817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24731537 eV energy without entropy = 3.24529160 energy(sigma->0) = 3.24664078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9880118E+02 (-0.9845332E+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 = 839.41632010 -Hartree energ DENC = -2633.54221720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86980888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02260226 eigenvalues EBANDS = -734.04519262 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55386058 eV energy without entropy = -95.57646284 energy(sigma->0) = -95.56139467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4686377E+01 (-0.4675300E+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 = 839.41632010 -Hartree energ DENC = -2633.54221720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86980888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03075447 eigenvalues EBANDS = -738.73972145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24023721 eV energy without entropy = -100.27099168 energy(sigma->0) = -100.25048870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9360530E-01 (-0.9355648E-01) number of electron 49.9999890 magnetization augmentation part 2.6721803 magnetization Broyden mixing: rms(total) = 0.22248E+01 rms(broyden)= 0.22238E+01 rms(prec ) = 0.27346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2633.54221720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86980888 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03030043 eigenvalues EBANDS = -738.83287271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33384251 eV energy without entropy = -100.36414294 energy(sigma->0) = -100.34394265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8637937E+01 (-0.3092405E+01) number of electron 49.9999906 magnetization augmentation part 2.1093596 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01 rms(prec ) = 0.13009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 1.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2736.49029046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64579353 PAW double counting = 3109.70584564 -3048.12154853 entropy T*S EENTRO = 0.02414026 eigenvalues EBANDS = -632.51131767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69590593 eV energy without entropy = -91.72004619 energy(sigma->0) = -91.70395269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8095788E+00 (-0.1829262E+00) number of electron 49.9999908 magnetization augmentation part 2.0224678 magnetization Broyden mixing: rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00 rms(prec ) = 0.58925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 1.1402 1.3912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2762.69269702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74460728 PAW double counting = 4741.24548550 -4679.77362606 entropy T*S EENTRO = 0.02177688 eigenvalues EBANDS = -607.48334505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88632717 eV energy without entropy = -90.90810405 energy(sigma->0) = -90.89358613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3766194E+00 (-0.5540409E-01) number of electron 49.9999907 magnetization augmentation part 2.0454231 magnetization Broyden mixing: rms(total) = 0.16686E+00 rms(broyden)= 0.16685E+00 rms(prec ) = 0.22594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2026 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2777.57256999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98686418 PAW double counting = 5463.45843971 -5401.98884536 entropy T*S EENTRO = 0.01943566 eigenvalues EBANDS = -593.46450323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50970773 eV energy without entropy = -90.52914339 energy(sigma->0) = -90.51618628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8215012E-01 (-0.1327997E-01) number of electron 49.9999907 magnetization augmentation part 2.0489145 magnetization Broyden mixing: rms(total) = 0.42274E-01 rms(broyden)= 0.42251E-01 rms(prec ) = 0.83311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 2.3879 1.1107 1.1107 1.5206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2793.31990900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00935909 PAW double counting = 5770.29822041 -5708.88405571 entropy T*S EENTRO = 0.01835035 eigenvalues EBANDS = -578.60099404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42755761 eV energy without entropy = -90.44590795 energy(sigma->0) = -90.43367439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4536082E-02 (-0.4704139E-02) number of electron 49.9999908 magnetization augmentation part 2.0377735 magnetization Broyden mixing: rms(total) = 0.32213E-01 rms(broyden)= 0.32199E-01 rms(prec ) = 0.53752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5543 2.2905 2.2905 0.9264 1.1319 1.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2802.02443279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38248011 PAW double counting = 5808.46436354 -5747.06554642 entropy T*S EENTRO = 0.01763711 eigenvalues EBANDS = -570.24899438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42302152 eV energy without entropy = -90.44065863 energy(sigma->0) = -90.42890056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4135629E-02 (-0.7936932E-03) number of electron 49.9999908 magnetization augmentation part 2.0413509 magnetization Broyden mixing: rms(total) = 0.12046E-01 rms(broyden)= 0.12044E-01 rms(prec ) = 0.30402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 2.6627 1.9574 1.0022 1.2451 1.2223 1.2223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2802.67038460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31125740 PAW double counting = 5750.33256577 -5688.89794537 entropy T*S EENTRO = 0.01732542 eigenvalues EBANDS = -569.57144707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42715715 eV energy without entropy = -90.44448257 energy(sigma->0) = -90.43293229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3348184E-02 (-0.6361074E-03) number of electron 49.9999908 magnetization augmentation part 2.0450004 magnetization Broyden mixing: rms(total) = 0.13062E-01 rms(broyden)= 0.13053E-01 rms(prec ) = 0.22928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 2.6213 2.5859 0.9498 1.1252 1.1252 1.0787 1.0787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2805.14806443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39130636 PAW double counting = 5753.82610621 -5692.38178463 entropy T*S EENTRO = 0.01693616 eigenvalues EBANDS = -567.18647630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43050534 eV energy without entropy = -90.44744149 energy(sigma->0) = -90.43615072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2434179E-02 (-0.1586658E-03) number of electron 49.9999908 magnetization augmentation part 2.0430411 magnetization Broyden mixing: rms(total) = 0.74626E-02 rms(broyden)= 0.74609E-02 rms(prec ) = 0.14487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6358 3.2506 2.5676 1.9580 0.9280 1.0887 1.0887 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2806.09495466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38826711 PAW double counting = 5739.00884465 -5677.56333065 entropy T*S EENTRO = 0.01685935 eigenvalues EBANDS = -566.24009662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43293951 eV energy without entropy = -90.44979886 energy(sigma->0) = -90.43855930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3209468E-02 (-0.1456939E-03) number of electron 49.9999908 magnetization augmentation part 2.0416946 magnetization Broyden mixing: rms(total) = 0.67894E-02 rms(broyden)= 0.67863E-02 rms(prec ) = 0.99844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 4.3595 2.4215 2.4215 1.1525 1.1525 1.0544 0.8818 0.9555 0.9555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.52421068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42249282 PAW double counting = 5747.49764405 -5686.05200648 entropy T*S EENTRO = 0.01667549 eigenvalues EBANDS = -564.84821548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43614898 eV energy without entropy = -90.45282447 energy(sigma->0) = -90.44170748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1596688E-02 (-0.2939897E-04) number of electron 49.9999908 magnetization augmentation part 2.0408689 magnetization Broyden mixing: rms(total) = 0.53876E-02 rms(broyden)= 0.53868E-02 rms(prec ) = 0.76652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7244 4.8731 2.5188 2.4849 1.0691 1.0691 1.1452 1.1123 1.1123 0.9296 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2808.01318655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43615130 PAW double counting = 5750.62244301 -5689.17892757 entropy T*S EENTRO = 0.01658007 eigenvalues EBANDS = -564.37227723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43774567 eV energy without entropy = -90.45432574 energy(sigma->0) = -90.44327236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1402254E-02 (-0.1095278E-03) number of electron 49.9999908 magnetization augmentation part 2.0431036 magnetization Broyden mixing: rms(total) = 0.39356E-02 rms(broyden)= 0.39296E-02 rms(prec ) = 0.54689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8408 5.9227 2.8548 2.5792 1.7852 1.0269 1.0269 1.1163 1.1163 0.9787 0.9787 0.8633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.91375349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42040827 PAW double counting = 5744.37601211 -5682.92811393 entropy T*S EENTRO = 0.01657720 eigenvalues EBANDS = -564.46174938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43914792 eV energy without entropy = -90.45572512 energy(sigma->0) = -90.44467366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.7942930E-03 (-0.1434059E-04) number of electron 49.9999908 magnetization augmentation part 2.0430388 magnetization Broyden mixing: rms(total) = 0.33678E-02 rms(broyden)= 0.33676E-02 rms(prec ) = 0.42030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8592 6.4160 3.0516 2.3128 2.3128 1.0247 1.0247 1.1340 1.1340 1.0110 1.0110 0.9905 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.96887866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41874439 PAW double counting = 5745.34029185 -5683.89330411 entropy T*S EENTRO = 0.01659483 eigenvalues EBANDS = -564.40486182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43994222 eV energy without entropy = -90.45653705 energy(sigma->0) = -90.44547383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3074078E-03 (-0.8221261E-05) number of electron 49.9999908 magnetization augmentation part 2.0429464 magnetization Broyden mixing: rms(total) = 0.18433E-02 rms(broyden)= 0.18427E-02 rms(prec ) = 0.23534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9404 6.9590 3.5087 2.4166 2.4166 1.7374 1.0657 1.0657 1.1358 1.1358 1.0102 1.0102 0.8820 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.92103074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41451474 PAW double counting = 5745.87373830 -5684.42603181 entropy T*S EENTRO = 0.01657408 eigenvalues EBANDS = -564.44948548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44024962 eV energy without entropy = -90.45682370 energy(sigma->0) = -90.44577432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1896509E-03 (-0.9181794E-05) number of electron 49.9999908 magnetization augmentation part 2.0421776 magnetization Broyden mixing: rms(total) = 0.89899E-03 rms(broyden)= 0.89704E-03 rms(prec ) = 0.11237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9254 7.2195 4.0290 2.6390 2.1611 1.7730 1.0485 1.0485 1.1081 1.1081 1.1057 1.1057 0.9784 0.8492 0.7820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.98621520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41925656 PAW double counting = 5749.87989581 -5688.43332820 entropy T*S EENTRO = 0.01655943 eigenvalues EBANDS = -564.38807897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44043928 eV energy without entropy = -90.45699871 energy(sigma->0) = -90.44595909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2877916E-04 (-0.9579880E-06) number of electron 49.9999908 magnetization augmentation part 2.0421874 magnetization Broyden mixing: rms(total) = 0.98198E-03 rms(broyden)= 0.98185E-03 rms(prec ) = 0.11872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9032 7.3822 4.0131 2.6301 2.0501 2.0501 1.0925 1.0925 1.1714 1.1714 1.1927 1.1927 0.9835 0.8731 0.8264 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.97914605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41888979 PAW double counting = 5749.42083655 -5687.97428876 entropy T*S EENTRO = 0.01657141 eigenvalues EBANDS = -564.39480230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44046805 eV energy without entropy = -90.45703947 energy(sigma->0) = -90.44599186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3623831E-04 (-0.7177569E-06) number of electron 49.9999908 magnetization augmentation part 2.0422338 magnetization Broyden mixing: rms(total) = 0.74790E-03 rms(broyden)= 0.74782E-03 rms(prec ) = 0.94538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9208 7.5371 4.2876 2.6879 2.6879 2.0748 1.0860 1.0860 1.1127 1.1127 1.1737 1.1737 1.2209 0.8954 0.8954 0.9117 0.7886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.97459810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41894357 PAW double counting = 5748.24606275 -5686.79960737 entropy T*S EENTRO = 0.01658294 eigenvalues EBANDS = -564.39935938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44050429 eV energy without entropy = -90.45708723 energy(sigma->0) = -90.44603194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1385380E-04 (-0.5248265E-06) number of electron 49.9999908 magnetization augmentation part 2.0422836 magnetization Broyden mixing: rms(total) = 0.32204E-03 rms(broyden)= 0.32189E-03 rms(prec ) = 0.40567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9314 7.6518 4.6618 2.8230 2.6859 2.0416 1.6793 1.2206 1.2206 1.0849 1.0849 1.1341 1.1341 0.9523 0.9523 0.8838 0.8838 0.7397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.95943379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41814530 PAW double counting = 5747.62955568 -5686.18288669 entropy T*S EENTRO = 0.01657441 eigenvalues EBANDS = -564.41394435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44051815 eV energy without entropy = -90.45709255 energy(sigma->0) = -90.44604295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3417923E-05 (-0.7742927E-06) number of electron 49.9999908 magnetization augmentation part 2.0422836 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.41632010 -Hartree energ DENC = -2807.95069559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41756636 PAW double counting = 5747.51308243 -5686.06620841 entropy T*S EENTRO = 0.01656593 eigenvalues EBANDS = -564.42230358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44052156 eV energy without entropy = -90.45708750 energy(sigma->0) = -90.44604354 -------------------------------------------------------------------------------------------------------- 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 -79.6996 2 -79.7519 3 -79.6776 4 -79.6018 5 -93.1013 6 -93.1144 7 -92.9690 8 -92.9090 9 -39.6370 10 -39.6327 11 -39.6646 12 -39.6487 13 -39.6407 14 -39.5890 15 -39.7986 16 -39.8573 17 -39.9662 18 -43.8850 E-fermi : -5.8127 XC(G=0): -2.6572 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2124 2.00000 2 -24.0206 2.00000 3 -23.6949 2.00000 4 -23.3655 2.00000 5 -14.1305 2.00000 6 -13.4196 2.00000 7 -12.6514 2.00000 8 -11.6206 2.00000 9 -10.6177 2.00000 10 -9.7319 2.00000 11 -9.4753 2.00000 12 -9.2687 2.00000 13 -9.0575 2.00000 14 -8.6186 2.00000 15 -8.4673 2.00000 16 -8.2219 2.00000 17 -7.9452 2.00000 18 -7.7741 2.00000 19 -7.1516 2.00000 20 -6.8995 2.00000 21 -6.7582 2.00000 22 -6.5731 2.00000 23 -6.3298 2.00157 24 -6.2191 2.01440 25 -5.9744 1.98421 26 -0.0227 0.00000 27 0.0393 0.00000 28 0.5354 0.00000 29 0.6571 0.00000 30 0.7156 0.00000 31 1.0889 0.00000 32 1.3677 0.00000 33 1.5011 0.00000 34 1.6427 0.00000 35 1.6464 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2130 2.00000 2 -24.0212 2.00000 3 -23.6954 2.00000 4 -23.3659 2.00000 5 -14.1307 2.00000 6 -13.4199 2.00000 7 -12.6520 2.00000 8 -11.6210 2.00000 9 -10.6173 2.00000 10 -9.7317 2.00000 11 -9.4778 2.00000 12 -9.2690 2.00000 13 -9.0572 2.00000 14 -8.6190 2.00000 15 -8.4673 2.00000 16 -8.2215 2.00000 17 -7.9463 2.00000 18 -7.7748 2.00000 19 -7.1539 2.00000 20 -6.9013 2.00000 21 -6.7588 2.00000 22 -6.5742 2.00000 23 -6.3324 2.00147 24 -6.2135 2.01580 25 -5.9797 1.99693 26 0.0095 0.00000 27 0.1315 0.00000 28 0.5797 0.00000 29 0.6725 0.00000 30 0.7707 0.00000 31 0.9269 0.00000 32 1.2432 0.00000 33 1.4327 0.00000 34 1.6160 0.00000 35 1.6949 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2130 2.00000 2 -24.0212 2.00000 3 -23.6954 2.00000 4 -23.3659 2.00000 5 -14.1304 2.00000 6 -13.4198 2.00000 7 -12.6529 2.00000 8 -11.6213 2.00000 9 -10.6157 2.00000 10 -9.7327 2.00000 11 -9.4759 2.00000 12 -9.2695 2.00000 13 -9.0572 2.00000 14 -8.6174 2.00000 15 -8.4708 2.00000 16 -8.2237 2.00000 17 -7.9494 2.00000 18 -7.7742 2.00000 19 -7.1507 2.00000 20 -6.9016 2.00000 21 -6.7628 2.00000 22 -6.5723 2.00000 23 -6.3262 2.00170 24 -6.2199 2.01423 25 -5.9695 1.97151 26 -0.0060 0.00000 27 0.0734 0.00000 28 0.5044 0.00000 29 0.6537 0.00000 30 0.9588 0.00000 31 0.9716 0.00000 32 1.0730 0.00000 33 1.4031 0.00000 34 1.5734 0.00000 35 1.7133 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2130 2.00000 2 -24.0212 2.00000 3 -23.6954 2.00000 4 -23.3658 2.00000 5 -14.1308 2.00000 6 -13.4196 2.00000 7 -12.6520 2.00000 8 -11.6215 2.00000 9 -10.6175 2.00000 10 -9.7326 2.00000 11 -9.4765 2.00000 12 -9.2705 2.00000 13 -9.0558 2.00000 14 -8.6173 2.00000 15 -8.4679 2.00000 16 -8.2235 2.00000 17 -7.9465 2.00000 18 -7.7746 2.00000 19 -7.1532 2.00000 20 -6.8979 2.00000 21 -6.7594 2.00000 22 -6.5728 2.00000 23 -6.3324 2.00148 24 -6.2210 2.01396 25 -5.9749 1.98563 26 0.0042 0.00000 27 0.1535 0.00000 28 0.4757 0.00000 29 0.6682 0.00000 30 0.7750 0.00000 31 1.0072 0.00000 32 1.1673 0.00000 33 1.4030 0.00000 34 1.5961 0.00000 35 1.6815 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2129 2.00000 2 -24.0211 2.00000 3 -23.6954 2.00000 4 -23.3659 2.00000 5 -14.1304 2.00000 6 -13.4197 2.00000 7 -12.6530 2.00000 8 -11.6211 2.00000 9 -10.6151 2.00000 10 -9.7320 2.00000 11 -9.4781 2.00000 12 -9.2695 2.00000 13 -9.0565 2.00000 14 -8.6173 2.00000 15 -8.4705 2.00000 16 -8.2230 2.00000 17 -7.9498 2.00000 18 -7.7742 2.00000 19 -7.1525 2.00000 20 -6.9022 2.00000 21 -6.7623 2.00000 22 -6.5726 2.00000 23 -6.3282 2.00163 24 -6.2135 2.01579 25 -5.9738 1.98290 26 0.0271 0.00000 27 0.1278 0.00000 28 0.5889 0.00000 29 0.7166 0.00000 30 0.8466 0.00000 31 1.0276 0.00000 32 1.2009 0.00000 33 1.2692 0.00000 34 1.4665 0.00000 35 1.5383 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2130 2.00000 2 -24.0211 2.00000 3 -23.6954 2.00000 4 -23.3659 2.00000 5 -14.1305 2.00000 6 -13.4194 2.00000 7 -12.6531 2.00000 8 -11.6214 2.00000 9 -10.6153 2.00000 10 -9.7329 2.00000 11 -9.4766 2.00000 12 -9.2712 2.00000 13 -9.0551 2.00000 14 -8.6157 2.00000 15 -8.4710 2.00000 16 -8.2249 2.00000 17 -7.9500 2.00000 18 -7.7741 2.00000 19 -7.1515 2.00000 20 -6.8988 2.00000 21 -6.7630 2.00000 22 -6.5712 2.00000 23 -6.3284 2.00162 24 -6.2210 2.01396 25 -5.9691 1.97040 26 0.0303 0.00000 27 0.1443 0.00000 28 0.5294 0.00000 29 0.6780 0.00000 30 0.8190 0.00000 31 1.0104 0.00000 32 1.1046 0.00000 33 1.2940 0.00000 34 1.4498 0.00000 35 1.7725 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2128 2.00000 2 -24.0212 2.00000 3 -23.6953 2.00000 4 -23.3660 2.00000 5 -14.1308 2.00000 6 -13.4196 2.00000 7 -12.6521 2.00000 8 -11.6211 2.00000 9 -10.6169 2.00000 10 -9.7318 2.00000 11 -9.4783 2.00000 12 -9.2706 2.00000 13 -9.0551 2.00000 14 -8.6172 2.00000 15 -8.4676 2.00000 16 -8.2227 2.00000 17 -7.9470 2.00000 18 -7.7749 2.00000 19 -7.1550 2.00000 20 -6.8987 2.00000 21 -6.7589 2.00000 22 -6.5731 2.00000 23 -6.3343 2.00141 24 -6.2145 2.01553 25 -5.9793 1.99584 26 0.0216 0.00000 27 0.2291 0.00000 28 0.6186 0.00000 29 0.6628 0.00000 30 0.8096 0.00000 31 0.9884 0.00000 32 1.1811 0.00000 33 1.2662 0.00000 34 1.3944 0.00000 35 1.5726 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2126 2.00000 2 -24.0207 2.00000 3 -23.6949 2.00000 4 -23.3655 2.00000 5 -14.1303 2.00000 6 -13.4193 2.00000 7 -12.6529 2.00000 8 -11.6207 2.00000 9 -10.6144 2.00000 10 -9.7319 2.00000 11 -9.4784 2.00000 12 -9.2707 2.00000 13 -9.0541 2.00000 14 -8.6152 2.00000 15 -8.4703 2.00000 16 -8.2237 2.00000 17 -7.9500 2.00000 18 -7.7737 2.00000 19 -7.1528 2.00000 20 -6.8990 2.00000 21 -6.7622 2.00000 22 -6.5710 2.00000 23 -6.3295 2.00158 24 -6.2141 2.01565 25 -5.9730 1.98079 26 0.0586 0.00000 27 0.1956 0.00000 28 0.5843 0.00000 29 0.6647 0.00000 30 0.9518 0.00000 31 1.0821 0.00000 32 1.1354 0.00000 33 1.2887 0.00000 34 1.4107 0.00000 35 1.5268 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 13.682 -16.765 -0.037 -0.019 0.001 0.047 0.024 -0.002 -16.765 20.572 0.047 0.024 -0.002 -0.060 -0.031 0.002 -0.037 0.047 -10.246 0.016 -0.039 12.656 -0.021 0.052 -0.019 0.024 0.016 -10.257 0.066 -0.021 12.671 -0.088 0.001 -0.002 -0.039 0.066 -10.346 0.052 -0.088 12.790 0.047 -0.060 12.656 -0.021 0.052 -15.552 0.028 -0.070 0.024 -0.031 -0.021 12.671 -0.088 0.028 -15.572 0.118 -0.002 0.002 0.052 -0.088 12.790 -0.070 0.118 -15.732 total augmentation occupancy for first ion, spin component: 1 3.021 0.579 0.129 0.065 -0.004 0.052 0.026 -0.002 0.579 0.140 0.120 0.062 -0.004 0.023 0.012 -0.001 0.129 0.120 2.265 -0.031 0.079 0.276 -0.021 0.053 0.065 0.062 -0.031 2.301 -0.132 -0.021 0.294 -0.090 -0.004 -0.004 0.079 -0.132 2.469 0.053 -0.090 0.413 0.052 0.023 0.276 -0.021 0.053 0.038 -0.006 0.015 0.026 0.012 -0.021 0.294 -0.090 -0.006 0.043 -0.025 -0.002 -0.001 0.053 -0.090 0.413 0.015 -0.025 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 -5.59507 868.23710 -23.22774 -46.69691 -69.03033 -603.02221 Hartree 720.93917 1321.82113 765.21036 -49.15780 -36.03676 -426.07545 E(xc) -204.14964 -203.64250 -204.44227 0.05722 -0.07220 -0.37525 Local -1288.67960 -2748.79843 -1335.82053 102.35075 100.66572 1012.95302 n-local 17.05005 16.50068 16.14506 0.40074 -0.61959 -0.29055 augment 6.82551 6.77750 8.13661 -0.48700 0.31127 0.67249 Kinetic 743.24586 728.83795 763.54751 -6.36597 4.85266 16.12039 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8306510 -2.7335218 -2.9179572 0.1010366 0.0707706 -0.0175706 in kB -4.5352048 -4.3795867 -4.6750849 0.1618786 0.1133870 -0.0281513 external PRESSURE = -4.5299588 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 ----------------------------------------------------------------------------------------------- -.271E+02 0.166E+03 0.560E+02 0.276E+02 -.181E+03 -.639E+02 -.580E+00 0.152E+02 0.784E+01 -.154E-03 -.276E-04 0.599E-03 -.538E+02 -.359E+02 0.142E+03 0.494E+02 0.306E+02 -.159E+03 0.445E+01 0.526E+01 0.170E+02 0.337E-03 0.271E-03 0.265E-03 0.133E+02 0.565E+02 -.133E+03 -.766E+00 -.587E+02 0.143E+03 -.125E+02 0.223E+01 -.104E+02 0.181E-04 -.242E-03 0.131E-03 0.103E+03 -.164E+03 0.244E+02 -.137E+03 0.173E+03 -.386E+02 0.341E+02 -.923E+01 0.142E+02 -.548E-03 0.585E-03 0.815E-04 0.107E+03 0.135E+03 0.118E+01 -.110E+03 -.137E+03 -.138E+01 0.291E+01 0.232E+01 0.135E+00 -.349E-03 -.398E-04 0.567E-03 -.157E+03 0.656E+02 0.156E+02 0.160E+03 -.667E+02 -.149E+02 -.365E+01 0.108E+01 -.715E+00 0.758E-03 -.120E-02 0.776E-03 0.838E+02 -.299E+02 -.143E+03 -.853E+02 0.313E+02 0.145E+03 0.153E+01 -.138E+01 -.274E+01 -.388E-04 0.420E-03 -.229E-03 -.202E+02 -.144E+03 0.395E+02 0.196E+02 0.147E+03 -.396E+02 0.527E+00 -.315E+01 0.696E-01 -.165E-03 0.179E-02 0.936E-04 0.856E+01 0.443E+02 -.233E+02 -.854E+01 -.471E+02 0.249E+02 -.164E-01 0.275E+01 -.164E+01 -.463E-04 -.647E-04 0.658E-04 0.441E+02 0.134E+02 0.277E+02 -.466E+02 -.132E+02 -.297E+02 0.248E+01 -.165E+00 0.196E+01 -.447E-04 -.225E-04 0.835E-04 -.324E+02 0.303E+02 0.309E+02 0.339E+02 -.322E+02 -.331E+02 -.150E+01 0.188E+01 0.216E+01 0.764E-04 -.114E-03 -.280E-04 -.418E+02 -.352E+00 -.308E+02 0.436E+02 0.102E+01 0.333E+02 -.184E+01 -.643E+00 -.248E+01 0.678E-04 -.273E-04 0.108E-03 0.482E+02 0.160E+01 -.186E+02 -.514E+02 -.200E+01 0.190E+02 0.317E+01 0.391E+00 -.386E+00 -.247E-04 0.313E-04 0.198E-04 -.104E+02 -.124E+02 -.462E+02 0.119E+02 0.130E+02 0.489E+02 -.147E+01 -.614E+00 -.274E+01 -.449E-05 0.508E-04 0.235E-04 0.290E+02 -.237E+02 0.233E+02 -.319E+02 0.245E+02 -.243E+02 0.289E+01 -.801E+00 0.972E+00 0.574E-05 0.102E-03 0.411E-05 -.275E+02 -.270E+02 0.247E+02 0.297E+02 0.284E+02 -.265E+02 -.216E+01 -.142E+01 0.179E+01 -.116E-04 0.104E-03 -.352E-04 -.175E+02 -.285E+02 -.249E+02 0.180E+02 0.294E+02 0.277E+02 -.410E+00 -.907E+00 -.280E+01 -.308E-04 0.978E-04 0.485E-04 -.711E+02 -.563E+02 0.974E+01 0.785E+02 0.597E+02 -.113E+02 -.737E+01 -.338E+01 0.154E+01 -.428E-03 -.893E-04 0.112E-03 ----------------------------------------------------------------------------------------------- -.205E+02 -.941E+01 -.238E+02 -.426E-13 0.711E-13 -.444E-13 0.205E+02 0.942E+01 0.238E+02 -.582E-03 0.163E-02 0.269E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64091 2.55999 4.77571 -0.049392 -0.011241 0.027586 5.56301 4.76868 3.51606 -0.000644 0.039056 -0.026073 3.23847 3.74849 6.75303 0.004290 0.057777 0.067004 2.68903 6.38925 6.26896 -0.026861 -0.052021 0.035741 3.27343 2.51173 5.68122 0.006324 -0.077412 -0.068019 5.97042 3.36760 4.26666 0.048430 -0.005747 -0.007674 2.55181 5.12922 7.33168 0.022607 0.038978 -0.069845 5.38851 6.40210 3.61321 -0.060008 0.005046 -0.010938 3.28198 1.23659 6.44139 0.005931 -0.035444 0.017169 2.10498 2.59309 4.76284 -0.030858 0.013420 -0.008236 6.65924 2.50479 3.27871 0.011324 -0.024122 -0.036494 6.83828 3.67879 5.43563 0.014659 0.020465 0.043076 1.09141 4.94063 7.50768 -0.041656 -0.007767 -0.014908 3.24639 5.42037 8.61284 0.027939 0.014320 0.039795 4.02477 6.78427 3.15200 0.002224 -0.011578 -0.012895 6.41454 7.07297 2.76894 0.035118 0.005095 0.009863 5.55391 6.85061 5.03683 0.000421 0.010036 0.003206 3.56978 6.76603 6.10720 0.030152 0.021140 0.011641 ----------------------------------------------------------------------------------- total drift: 0.014440 0.004582 0.000360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4405215650 eV energy without entropy= -90.4570874998 energy(sigma->0) = -90.44604354 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.219 2 1.234 2.975 0.005 4.214 3 1.235 2.977 0.005 4.217 4 1.245 2.944 0.010 4.200 5 0.671 0.960 0.310 1.941 6 0.671 0.961 0.311 1.942 7 0.675 0.962 0.300 1.936 8 0.687 0.978 0.205 1.870 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 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): 160.197 User time (sec): 159.325 System time (sec): 0.872 Elapsed time (sec): 160.467 Maximum memory used (kb): 886816. Average memory used (kb): N/A Minor page faults: 151557 Major page faults: 0 Voluntary context switches: 2798