vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:55:13 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 0.467 0.244 0.485- 5 1.64 6 1.64 2 0.533 0.480 0.373- 6 1.64 8 1.65 3 0.325 0.368 0.678- 5 1.64 7 1.65 4 0.273 0.626 0.601- 18 0.97 7 1.65 5 0.329 0.241 0.574- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.590 0.337 0.430- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.257 0.513 0.720- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.542 0.645 0.370- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.331 0.116 0.655- 5 1.49 10 0.211 0.246 0.483- 5 1.49 11 0.656 0.263 0.320- 6 1.49 12 0.684 0.366 0.543- 6 1.49 13 0.111 0.494 0.740- 7 1.49 14 0.328 0.557 0.843- 7 1.49 15 0.407 0.697 0.338- 8 1.48 16 0.641 0.688 0.268- 8 1.49 17 0.584 0.698 0.504- 8 1.50 18 0.341 0.694 0.606- 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) 0.466777700 0.243820300 0.484790200 0.533201510 0.480215460 0.373031370 0.324846490 0.368420220 0.677932930 0.272835740 0.625590200 0.600528650 0.329113250 0.241223030 0.574221780 0.590302590 0.337467890 0.430484450 0.257433000 0.512803030 0.720147030 0.541503270 0.644746100 0.370488090 0.331016840 0.115904700 0.654823230 0.211311990 0.245764380 0.482967540 0.656459360 0.263386100 0.319585020 0.683762360 0.365516750 0.543244050 0.111076260 0.493564350 0.740428710 0.328318200 0.556615840 0.843427250 0.406695620 0.697182860 0.337580510 0.640773480 0.688267180 0.267563390 0.584024020 0.697956980 0.504028340 0.340634410 0.694072620 0.605785540 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) 0.46677770 0.24382030 0.48479020 0.53320151 0.48021546 0.37303137 0.32484649 0.36842022 0.67793293 0.27283574 0.62559020 0.60052865 0.32911325 0.24122303 0.57422178 0.59030259 0.33746789 0.43048445 0.25743300 0.51280303 0.72014703 0.54150327 0.64474610 0.37048809 0.33101684 0.11590470 0.65482323 0.21131199 0.24576438 0.48296754 0.65645936 0.26338610 0.31958502 0.68376236 0.36551675 0.54324405 0.11107626 0.49356435 0.74042871 0.32831820 0.55661584 0.84342725 0.40669562 0.69718286 0.33758051 0.64077348 0.68826718 0.26756339 0.58402402 0.69795698 0.50402834 0.34063441 0.69407262 0.60578554 position of ions in cartesian coordinates (Angst): 4.66777700 2.43820300 4.84790200 5.33201510 4.80215460 3.73031370 3.24846490 3.68420220 6.77932930 2.72835740 6.25590200 6.00528650 3.29113250 2.41223030 5.74221780 5.90302590 3.37467890 4.30484450 2.57433000 5.12803030 7.20147030 5.41503270 6.44746100 3.70488090 3.31016840 1.15904700 6.54823230 2.11311990 2.45764380 4.82967540 6.56459360 2.63386100 3.19585020 6.83762360 3.65516750 5.43244050 1.11076260 4.93564350 7.40428710 3.28318200 5.56615840 8.43427250 4.06695620 6.97182860 3.37580510 6.40773480 6.88267180 2.67563390 5.84024020 6.97956980 5.04028340 3.40634410 6.94072620 6.05785540 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4062 (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 : 632 total energy-change (2. order) : 0.3641456E+03 (-0.1432806E+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 = 879.60412568 -Hartree energ DENC = -2674.22914487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85094086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00242056 eigenvalues EBANDS = -273.80267349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.14564561 eV energy without entropy = 364.14806617 energy(sigma->0) = 364.14645246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3603975E+03 (-0.3461628E+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 = 879.60412568 -Hartree energ DENC = -2674.22914487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85094086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00278612 eigenvalues EBANDS = -634.20536038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.74816540 eV energy without entropy = 3.74537928 energy(sigma->0) = 3.74723669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9926455E+02 (-0.9892797E+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 = 879.60412568 -Hartree energ DENC = -2674.22914487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85094086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01964111 eigenvalues EBANDS = -733.48676609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51638531 eV energy without entropy = -95.53602642 energy(sigma->0) = -95.52293235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4689437E+01 (-0.4677703E+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 = 879.60412568 -Hartree energ DENC = -2674.22914487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85094086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02586209 eigenvalues EBANDS = -738.18242358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20582183 eV energy without entropy = -100.23168392 energy(sigma->0) = -100.21444253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9124662E-01 (-0.9120515E-01) number of electron 49.9999887 magnetization augmentation part 2.6732263 magnetization Broyden mixing: rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01 rms(prec ) = 0.27309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2674.22914487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85094086 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02543694 eigenvalues EBANDS = -738.27324505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29706845 eV energy without entropy = -100.32250539 energy(sigma->0) = -100.30554743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8625310E+01 (-0.3099535E+01) number of electron 49.9999903 magnetization augmentation part 2.1110949 magnetization Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11675E+01 rms(prec ) = 0.13011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2777.32030293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60917843 PAW double counting = 3101.26861035 -3039.68222687 entropy T*S EENTRO = 0.02167054 eigenvalues EBANDS = -631.80796508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67175869 eV energy without entropy = -91.69342923 energy(sigma->0) = -91.67898220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8111764E+00 (-0.1852163E+00) number of electron 49.9999906 magnetization augmentation part 2.0228303 magnetization Broyden mixing: rms(total) = 0.48345E+00 rms(broyden)= 0.48338E+00 rms(prec ) = 0.59027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 1.1466 1.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2803.59890199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69724143 PAW double counting = 4723.15288394 -4661.67913287 entropy T*S EENTRO = 0.02033617 eigenvalues EBANDS = -606.69228589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86058233 eV energy without entropy = -90.88091850 energy(sigma->0) = -90.86736106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3817402E+00 (-0.5553352E-01) number of electron 49.9999906 magnetization augmentation part 2.0465490 magnetization Broyden mixing: rms(total) = 0.16919E+00 rms(broyden)= 0.16918E+00 rms(prec ) = 0.23085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.2046 1.0997 1.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2818.45103024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92064173 PAW double counting = 5424.97650422 -5363.50321503 entropy T*S EENTRO = 0.01937530 eigenvalues EBANDS = -592.68039502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47884216 eV energy without entropy = -90.49821745 energy(sigma->0) = -90.48530059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8837028E-01 (-0.1388909E-01) number of electron 49.9999906 magnetization augmentation part 2.0498527 magnetization Broyden mixing: rms(total) = 0.43258E-01 rms(broyden)= 0.43235E-01 rms(prec ) = 0.86401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 2.3787 1.1066 1.1066 1.5027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2834.66423126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96230654 PAW double counting = 5736.29910055 -5674.88274093 entropy T*S EENTRO = 0.01902047 eigenvalues EBANDS = -577.36320413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39047187 eV energy without entropy = -90.40949235 energy(sigma->0) = -90.39681203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5741603E-02 (-0.5062579E-02) number of electron 49.9999906 magnetization augmentation part 2.0387178 magnetization Broyden mixing: rms(total) = 0.33080E-01 rms(broyden)= 0.33066E-01 rms(prec ) = 0.55269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 2.2459 2.2459 0.8980 1.1086 1.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2843.67306389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33890007 PAW double counting = 5771.42596252 -5710.02431953 entropy T*S EENTRO = 0.01859960 eigenvalues EBANDS = -568.71008593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38473027 eV energy without entropy = -90.40332987 energy(sigma->0) = -90.39093014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3352783E-02 (-0.7232496E-03) number of electron 49.9999906 magnetization augmentation part 2.0405234 magnetization Broyden mixing: rms(total) = 0.15458E-01 rms(broyden)= 0.15456E-01 rms(prec ) = 0.34350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 2.6778 1.9235 1.0865 1.0865 1.2350 1.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2844.45886865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28482942 PAW double counting = 5721.37058323 -5659.93788065 entropy T*S EENTRO = 0.01855825 eigenvalues EBANDS = -567.90458153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38808305 eV energy without entropy = -90.40664130 energy(sigma->0) = -90.39426914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3486436E-02 (-0.8902512E-03) number of electron 49.9999906 magnetization augmentation part 2.0458633 magnetization Broyden mixing: rms(total) = 0.14358E-01 rms(broyden)= 0.14346E-01 rms(prec ) = 0.24856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 2.6391 2.6391 0.9648 1.1369 1.1369 1.0683 1.0683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2846.86193418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34972015 PAW double counting = 5716.37514494 -5654.92625411 entropy T*S EENTRO = 0.01844892 eigenvalues EBANDS = -565.58597208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39156949 eV energy without entropy = -90.41001841 energy(sigma->0) = -90.39771913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2629643E-02 (-0.2108111E-03) number of electron 49.9999906 magnetization augmentation part 2.0442710 magnetization Broyden mixing: rms(total) = 0.83779E-02 rms(broyden)= 0.83761E-02 rms(prec ) = 0.15582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6379 3.2695 2.5717 2.0371 0.9305 1.0860 1.0860 1.0614 1.0614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2847.78597186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33510960 PAW double counting = 5695.71038148 -5634.25907233 entropy T*S EENTRO = 0.01837669 eigenvalues EBANDS = -564.65229959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39419913 eV energy without entropy = -90.41257582 energy(sigma->0) = -90.40032470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3002780E-02 (-0.1419483E-03) number of electron 49.9999906 magnetization augmentation part 2.0428086 magnetization Broyden mixing: rms(total) = 0.65840E-02 rms(broyden)= 0.65811E-02 rms(prec ) = 0.10142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6961 4.3129 2.4017 2.4017 1.1330 1.1330 1.0527 0.8962 0.9667 0.9667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.27870620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37441449 PAW double counting = 5707.58122599 -5646.13072470 entropy T*S EENTRO = 0.01827069 eigenvalues EBANDS = -563.20095905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39720191 eV energy without entropy = -90.41547260 energy(sigma->0) = -90.40329214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2185463E-02 (-0.3999170E-04) number of electron 49.9999906 magnetization augmentation part 2.0417611 magnetization Broyden mixing: rms(total) = 0.50522E-02 rms(broyden)= 0.50511E-02 rms(prec ) = 0.73620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7704 5.1346 2.6537 2.3722 1.4594 1.0437 1.0437 1.0696 1.0696 0.9284 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.86545370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39087285 PAW double counting = 5713.18938220 -5651.74193314 entropy T*S EENTRO = 0.01825455 eigenvalues EBANDS = -562.62978700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39938738 eV energy without entropy = -90.41764193 energy(sigma->0) = -90.40547223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1505341E-02 (-0.8192547E-04) number of electron 49.9999906 magnetization augmentation part 2.0438054 magnetization Broyden mixing: rms(total) = 0.33139E-02 rms(broyden)= 0.33092E-02 rms(prec ) = 0.46926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8754 5.9509 2.9745 2.6377 1.7959 1.0118 1.0118 1.1404 1.1404 1.1535 0.9293 0.8831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.78794968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37450859 PAW double counting = 5707.16808610 -5645.71592870 entropy T*S EENTRO = 0.01825949 eigenvalues EBANDS = -562.69714540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40089272 eV energy without entropy = -90.41915221 energy(sigma->0) = -90.40697921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8638126E-03 (-0.1409000E-04) number of electron 49.9999906 magnetization augmentation part 2.0438870 magnetization Broyden mixing: rms(total) = 0.26208E-02 rms(broyden)= 0.26205E-02 rms(prec ) = 0.32937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8727 6.5078 3.0912 2.4872 2.1533 1.0216 1.0216 1.1392 1.1392 1.0433 0.9020 0.9832 0.9832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.84978004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37370847 PAW double counting = 5709.07501588 -5647.62304723 entropy T*S EENTRO = 0.01825240 eigenvalues EBANDS = -562.63518289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40175653 eV energy without entropy = -90.42000893 energy(sigma->0) = -90.40784066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2279509E-03 (-0.7338224E-05) number of electron 49.9999906 magnetization augmentation part 2.0436282 magnetization Broyden mixing: rms(total) = 0.10927E-02 rms(broyden)= 0.10917E-02 rms(prec ) = 0.14488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8952 6.7354 3.2146 2.4160 2.4160 1.0444 1.0444 1.4541 1.2051 1.2051 1.0728 1.0728 0.8785 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.80825458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37090817 PAW double counting = 5709.29337339 -5647.84128943 entropy T*S EENTRO = 0.01824442 eigenvalues EBANDS = -562.67424333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40198448 eV energy without entropy = -90.42022890 energy(sigma->0) = -90.40806595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1687974E-03 (-0.3803964E-05) number of electron 49.9999906 magnetization augmentation part 2.0431684 magnetization Broyden mixing: rms(total) = 0.56964E-03 rms(broyden)= 0.56862E-03 rms(prec ) = 0.77205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9289 7.2245 4.0354 2.6240 2.3545 1.7040 1.0283 1.0283 1.1197 1.1197 1.0759 1.0759 0.9341 0.8398 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.82666338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37258069 PAW double counting = 5711.00328041 -5649.55180062 entropy T*S EENTRO = 0.01822761 eigenvalues EBANDS = -562.65705486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40215328 eV energy without entropy = -90.42038089 energy(sigma->0) = -90.40822915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3707791E-04 (-0.3988101E-06) number of electron 49.9999906 magnetization augmentation part 2.0431581 magnetization Broyden mixing: rms(total) = 0.61070E-03 rms(broyden)= 0.61061E-03 rms(prec ) = 0.74967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9103 7.4964 4.0732 2.6031 2.1719 1.9741 1.0892 1.0892 1.0854 1.0854 1.1459 1.1459 0.9454 0.9315 0.9089 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.82866432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37268323 PAW double counting = 5711.18032511 -5649.72885030 entropy T*S EENTRO = 0.01823184 eigenvalues EBANDS = -562.65519279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40219036 eV energy without entropy = -90.42042220 energy(sigma->0) = -90.40826764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2815709E-04 (-0.6284456E-06) number of electron 49.9999906 magnetization augmentation part 2.0431464 magnetization Broyden mixing: rms(total) = 0.65050E-03 rms(broyden)= 0.65039E-03 rms(prec ) = 0.81659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9377 7.6799 4.3613 2.6737 2.4694 2.2211 1.5649 1.0239 1.0239 1.0661 1.0661 1.0852 1.0852 0.9651 0.9651 0.8763 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.83276073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37325306 PAW double counting = 5710.73706270 -5649.28580753 entropy T*S EENTRO = 0.01823971 eigenvalues EBANDS = -562.65148260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40221851 eV energy without entropy = -90.42045823 energy(sigma->0) = -90.40829842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.2304053E-04 (-0.4683074E-06) number of electron 49.9999906 magnetization augmentation part 2.0432039 magnetization Broyden mixing: rms(total) = 0.29475E-03 rms(broyden)= 0.29466E-03 rms(prec ) = 0.37407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9466 7.7644 4.6458 2.8358 2.8358 2.2185 1.7681 1.0383 1.0383 1.0467 1.0467 1.1155 1.1155 1.0011 1.0011 0.9002 0.8606 0.8606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.81477158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37233575 PAW double counting = 5709.83536756 -5648.38391399 entropy T*S EENTRO = 0.01823933 eigenvalues EBANDS = -562.66877550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40224155 eV energy without entropy = -90.42048088 energy(sigma->0) = -90.40832133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3946691E-05 (-0.6677583E-06) number of electron 49.9999906 magnetization augmentation part 2.0432039 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 879.60412568 -Hartree energ DENC = -2849.80385920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37168225 PAW double counting = 5709.58149087 -5648.12983776 entropy T*S EENTRO = 0.01823574 eigenvalues EBANDS = -562.67923428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40224550 eV energy without entropy = -90.42048124 energy(sigma->0) = -90.40832408 -------------------------------------------------------------------------------------------------------- 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 -79.6656 2 -79.6560 3 -79.6292 4 -79.6690 5 -93.1015 6 -93.0982 7 -92.9984 8 -92.7896 9 -39.6331 10 -39.6377 11 -39.6376 12 -39.6099 13 -39.5735 14 -39.6393 15 -39.7388 16 -39.7067 17 -39.8122 18 -44.0743 E-fermi : -5.7678 XC(G=0): -2.6594 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2220 2.00000 2 -24.0103 2.00000 3 -23.6437 2.00000 4 -23.3201 2.00000 5 -14.0564 2.00000 6 -13.3991 2.00000 7 -12.6326 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0.195E+02 0.229E+02 0.253E+02 0.244E-03 0.113E-02 0.239E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66778 2.43820 4.84790 0.018855 0.031774 -0.053360 5.33202 4.80215 3.73031 0.049828 -0.036994 -0.012098 3.24846 3.68420 6.77933 -0.046508 0.074841 -0.010807 2.72836 6.25590 6.00529 -0.226635 -0.086134 -0.054257 3.29113 2.41223 5.74222 0.003775 -0.022025 0.065918 5.90303 3.37468 4.30484 -0.016441 0.030097 0.005278 2.57433 5.12803 7.20147 -0.006818 -0.109072 0.048191 5.41503 6.44746 3.70488 0.079868 -0.083641 -0.064462 3.31017 1.15905 6.54823 -0.003500 0.034493 -0.035797 2.11312 2.45764 4.82968 0.021113 -0.000597 -0.004778 6.56459 2.63386 3.19585 -0.035075 0.020833 0.048897 6.83762 3.65517 5.43244 0.023089 -0.026253 -0.002861 1.11076 4.93564 7.40429 0.073742 -0.009159 -0.017944 3.28318 5.56616 8.43427 -0.021717 0.036570 0.026398 4.06696 6.97183 3.37581 -0.057572 0.072946 -0.044660 6.40773 6.88267 2.67563 -0.033061 0.007687 0.045448 5.84024 6.97957 5.04028 -0.017753 -0.022949 0.000170 3.40634 6.94073 6.05786 0.194812 0.087583 0.060724 ----------------------------------------------------------------------------------- total drift: 0.006039 0.027077 -0.001331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4022454999 eV energy without entropy= -90.4204812384 energy(sigma->0) = -90.40832408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.233 2.975 0.005 4.213 3 1.236 2.974 0.005 4.214 4 1.243 2.953 0.010 4.206 5 0.671 0.956 0.307 1.934 6 0.670 0.956 0.307 1.933 7 0.673 0.959 0.299 1.932 8 0.687 0.978 0.204 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 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 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 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): 160.204 User time (sec): 159.376 System time (sec): 0.828 Elapsed time (sec): 160.263 Maximum memory used (kb): 889340. Average memory used (kb): N/A Minor page faults: 164593 Major page faults: 0 Voluntary context switches: 2631