vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:22:22 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 0.476 0.224 0.498- 5 1.64 6 1.64 2 0.593 0.458 0.427- 6 1.64 8 1.64 3 0.311 0.350 0.673- 5 1.64 7 1.65 4 0.352 0.555 0.500- 8 1.64 7 1.66 5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.616 0.298 0.454- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.292 0.511 0.647- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.497 0.590 0.432- 16 1.49 17 1.49 4 1.64 2 1.64 9 0.342 0.100 0.677- 5 1.48 10 0.224 0.198 0.486- 5 1.49 11 0.659 0.233 0.328- 6 1.48 12 0.717 0.286 0.562- 6 1.49 13 0.147 0.549 0.647- 7 1.49 14 0.366 0.579 0.757- 7 1.49 15 0.340 0.927 0.504- 18 0.75 16 0.470 0.635 0.293- 8 1.49 17 0.562 0.695 0.515- 8 1.49 18 0.311 0.873 0.547- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.475561250 0.224057550 0.498038770 0.593263320 0.457573690 0.427222080 0.311121800 0.349597060 0.672986720 0.352030180 0.554758240 0.499767270 0.335786140 0.214108010 0.583042560 0.615845800 0.297836140 0.454287530 0.291530110 0.510926180 0.647465000 0.496739760 0.590142300 0.431938710 0.342096580 0.100028290 0.676603210 0.223851400 0.198042420 0.486263470 0.658800910 0.233126060 0.328402890 0.717087230 0.285675260 0.562277370 0.147278090 0.548578560 0.646632870 0.365748990 0.579067700 0.757182700 0.340293020 0.926969000 0.504150710 0.470299930 0.634585990 0.292729350 0.561705620 0.694645690 0.515166610 0.311045730 0.872799700 0.546899920 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) 0.47556125 0.22405755 0.49803877 0.59326332 0.45757369 0.42722208 0.31112180 0.34959706 0.67298672 0.35203018 0.55475824 0.49976727 0.33578614 0.21410801 0.58304256 0.61584580 0.29783614 0.45428753 0.29153011 0.51092618 0.64746500 0.49673976 0.59014230 0.43193871 0.34209658 0.10002829 0.67660321 0.22385140 0.19804242 0.48626347 0.65880091 0.23312606 0.32840289 0.71708723 0.28567526 0.56227737 0.14727809 0.54857856 0.64663287 0.36574899 0.57906770 0.75718270 0.34029302 0.92696900 0.50415071 0.47029993 0.63458599 0.29272935 0.56170562 0.69464569 0.51516661 0.31104573 0.87279970 0.54689992 position of ions in cartesian coordinates (Angst): 4.75561250 2.24057550 4.98038770 5.93263320 4.57573690 4.27222080 3.11121800 3.49597060 6.72986720 3.52030180 5.54758240 4.99767270 3.35786140 2.14108010 5.83042560 6.15845800 2.97836140 4.54287530 2.91530110 5.10926180 6.47465000 4.96739760 5.90142300 4.31938710 3.42096580 1.00028290 6.76603210 2.23851400 1.98042420 4.86263470 6.58800910 2.33126060 3.28402890 7.17087230 2.85675260 5.62277370 1.47278090 5.48578560 6.46632870 3.65748990 5.79067700 7.57182700 3.40293020 9.26969000 5.04150710 4.70299930 6.34585990 2.92729350 5.61705620 6.94645690 5.15166610 3.11045730 8.72799700 5.46899920 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1346 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 : 632 total energy-change (2. order) : 0.3720390E+03 (-0.1432905E+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 = 1100.36850386 -Hartree energ DENC = -2890.63428449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20182376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00145802 eigenvalues EBANDS = -270.62043393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.03896917 eV energy without entropy = 372.04042719 energy(sigma->0) = 372.03945518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3681863E+03 (-0.3563103E+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 = 1100.36850386 -Hartree energ DENC = -2890.63428449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20182376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00856441 eigenvalues EBANDS = -638.81673360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.85269193 eV energy without entropy = 3.84412752 energy(sigma->0) = 3.84983712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1003520E+03 (-0.1000357E+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 = 1100.36850386 -Hartree energ DENC = -2890.63428449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20182376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01555748 eigenvalues EBANDS = -739.17571533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.49929673 eV energy without entropy = -96.51485421 energy(sigma->0) = -96.50448256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4654271E+01 (-0.4641705E+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 = 1100.36850386 -Hartree energ DENC = -2890.63428449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20182376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02022736 eigenvalues EBANDS = -743.83465604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15356756 eV energy without entropy = -101.17379492 energy(sigma->0) = -101.16031001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9331569E-01 (-0.9325379E-01) number of electron 49.9999965 magnetization augmentation part 2.6965318 magnetization Broyden mixing: rms(total) = 0.22750E+01 rms(broyden)= 0.22741E+01 rms(prec ) = 0.27764E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -2890.63428449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20182376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01988122 eigenvalues EBANDS = -743.92762559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24688325 eV energy without entropy = -101.26676447 energy(sigma->0) = -101.25351032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8650698E+01 (-0.3068341E+01) number of electron 49.9999968 magnetization augmentation part 2.1289770 magnetization Broyden mixing: rms(total) = 0.11909E+01 rms(broyden)= 0.11906E+01 rms(prec ) = 0.13230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 1.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -2992.30276185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02505538 PAW double counting = 3165.82989627 -3104.22009606 entropy T*S EENTRO = 0.01968400 eigenvalues EBANDS = -638.95161770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.59618491 eV energy without entropy = -92.61586891 energy(sigma->0) = -92.60274624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8624299E+00 (-0.1741143E+00) number of electron 49.9999969 magnetization augmentation part 2.0425383 magnetization Broyden mixing: rms(total) = 0.48052E+00 rms(broyden)= 0.48046E+00 rms(prec ) = 0.58390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2824 1.1154 1.4493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3018.98521129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21354059 PAW double counting = 4898.50233213 -4837.02129853 entropy T*S EENTRO = 0.01739415 eigenvalues EBANDS = -613.46416708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73375498 eV energy without entropy = -91.75114913 energy(sigma->0) = -91.73955303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3751657E+00 (-0.5449298E-01) number of electron 49.9999969 magnetization augmentation part 2.0625756 magnetization Broyden mixing: rms(total) = 0.16122E+00 rms(broyden)= 0.16120E+00 rms(prec ) = 0.22006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.1960 1.1123 1.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3034.57623542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51082766 PAW double counting = 5681.52974615 -5620.06042776 entropy T*S EENTRO = 0.01531475 eigenvalues EBANDS = -598.78146970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35858926 eV energy without entropy = -91.37390401 energy(sigma->0) = -91.36369418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8067503E-01 (-0.1310569E-01) number of electron 49.9999969 magnetization augmentation part 2.0639699 magnetization Broyden mixing: rms(total) = 0.42093E-01 rms(broyden)= 0.42071E-01 rms(prec ) = 0.84870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 2.4316 1.0952 1.0952 1.6823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3050.27346674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50789462 PAW double counting = 5985.28530298 -5923.87116213 entropy T*S EENTRO = 0.01487732 eigenvalues EBANDS = -583.94501532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27791422 eV energy without entropy = -91.29279154 energy(sigma->0) = -91.28287333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8789617E-02 (-0.4023653E-02) number of electron 49.9999970 magnetization augmentation part 2.0541515 magnetization Broyden mixing: rms(total) = 0.28749E-01 rms(broyden)= 0.28738E-01 rms(prec ) = 0.52240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 2.4864 2.4864 0.9540 1.1574 1.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3059.90052431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88169396 PAW double counting = 5998.18699309 -5936.78519037 entropy T*S EENTRO = 0.01539540 eigenvalues EBANDS = -574.67114743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26912461 eV energy without entropy = -91.28452000 energy(sigma->0) = -91.27425641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4327535E-02 (-0.1132062E-02) number of electron 49.9999969 magnetization augmentation part 2.0605481 magnetization Broyden mixing: rms(total) = 0.13929E-01 rms(broyden)= 0.13921E-01 rms(prec ) = 0.29568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6332 2.7473 1.8746 1.8746 0.9656 1.1685 1.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3061.54195376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80782104 PAW double counting = 5919.83377276 -5858.38803618 entropy T*S EENTRO = 0.01558325 eigenvalues EBANDS = -573.00429431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27345214 eV energy without entropy = -91.28903540 energy(sigma->0) = -91.27864656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3211683E-02 (-0.2606587E-03) number of electron 49.9999969 magnetization augmentation part 2.0601194 magnetization Broyden mixing: rms(total) = 0.88832E-02 rms(broyden)= 0.88824E-02 rms(prec ) = 0.18101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7827 3.6098 2.5371 2.0656 1.1467 1.1467 0.9865 0.9865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3064.46233087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90973131 PAW double counting = 5942.11575004 -5880.66922442 entropy T*S EENTRO = 0.01539540 eigenvalues EBANDS = -570.18964033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27666383 eV energy without entropy = -91.29205923 energy(sigma->0) = -91.28179563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3571261E-02 (-0.1236079E-03) number of electron 49.9999969 magnetization augmentation part 2.0594843 magnetization Broyden mixing: rms(total) = 0.55310E-02 rms(broyden)= 0.55297E-02 rms(prec ) = 0.99736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 3.7146 2.2911 2.2911 0.9385 1.1864 1.1864 1.2691 1.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.02103688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91303713 PAW double counting = 5933.21924101 -5871.76795344 entropy T*S EENTRO = 0.01543989 eigenvalues EBANDS = -568.64261786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28023509 eV energy without entropy = -91.29567498 energy(sigma->0) = -91.28538172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.3568524E-02 (-0.1180680E-03) number of electron 49.9999969 magnetization augmentation part 2.0594663 magnetization Broyden mixing: rms(total) = 0.52764E-02 rms(broyden)= 0.52737E-02 rms(prec ) = 0.78019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8380 5.0677 2.5452 2.3478 1.1239 1.1239 0.8979 1.0661 1.1847 1.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.56719629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91546707 PAW double counting = 5938.96890867 -5877.51978748 entropy T*S EENTRO = 0.01579485 eigenvalues EBANDS = -568.10064548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28380361 eV energy without entropy = -91.29959846 energy(sigma->0) = -91.28906856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1047302E-02 (-0.3604872E-04) number of electron 49.9999969 magnetization augmentation part 2.0584795 magnetization Broyden mixing: rms(total) = 0.39757E-02 rms(broyden)= 0.39747E-02 rms(prec ) = 0.56534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8639 5.7494 2.7434 2.0419 2.0419 1.1370 1.1370 0.9400 0.9400 0.9543 0.9543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.88026826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92535242 PAW double counting = 5943.77520173 -5882.32868234 entropy T*S EENTRO = 0.01568215 eigenvalues EBANDS = -567.79579166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28485091 eV energy without entropy = -91.30053306 energy(sigma->0) = -91.29007830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.1100820E-02 (-0.2793077E-04) number of electron 49.9999969 magnetization augmentation part 2.0587330 magnetization Broyden mixing: rms(total) = 0.13864E-02 rms(broyden)= 0.13836E-02 rms(prec ) = 0.24601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9837 6.8205 3.0766 2.5574 2.0124 1.1626 1.1626 1.0920 1.0152 0.9335 0.9940 0.9940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.82682273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91646148 PAW double counting = 5939.99579614 -5878.54838747 entropy T*S EENTRO = 0.01559397 eigenvalues EBANDS = -567.84224817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28595173 eV energy without entropy = -91.30154570 energy(sigma->0) = -91.29114972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8238551E-03 (-0.9502809E-05) number of electron 49.9999969 magnetization augmentation part 2.0590402 magnetization Broyden mixing: rms(total) = 0.12324E-02 rms(broyden)= 0.12320E-02 rms(prec ) = 0.17023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9923 7.0780 3.3983 2.5214 2.1302 1.6616 1.1556 1.1556 0.9704 0.9704 0.9206 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.79930798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91413801 PAW double counting = 5939.90955009 -5878.46146955 entropy T*S EENTRO = 0.01558098 eigenvalues EBANDS = -567.86892219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28677559 eV energy without entropy = -91.30235657 energy(sigma->0) = -91.29196925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.2967008E-03 (-0.2296781E-05) number of electron 49.9999969 magnetization augmentation part 2.0590893 magnetization Broyden mixing: rms(total) = 0.84727E-03 rms(broyden)= 0.84718E-03 rms(prec ) = 0.11052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1007 7.5783 4.3360 2.7284 2.4097 1.8846 1.0135 1.0135 1.1672 1.1672 1.0727 1.0727 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.75563225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91173479 PAW double counting = 5938.39792261 -5876.94919518 entropy T*S EENTRO = 0.01559223 eigenvalues EBANDS = -567.91114954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28707229 eV energy without entropy = -91.30266452 energy(sigma->0) = -91.29226970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1323684E-03 (-0.2234389E-05) number of electron 49.9999969 magnetization augmentation part 2.0589381 magnetization Broyden mixing: rms(total) = 0.26947E-03 rms(broyden)= 0.26877E-03 rms(prec ) = 0.37181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0700 7.6574 4.4677 2.5886 2.5142 1.7990 1.7041 1.0136 1.0136 1.1649 1.1649 1.0265 1.0265 0.9196 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.75476592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91206495 PAW double counting = 5938.96428942 -5877.51572617 entropy T*S EENTRO = 0.01562143 eigenvalues EBANDS = -567.91234342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28720466 eV energy without entropy = -91.30282609 energy(sigma->0) = -91.29241180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3552647E-04 (-0.4580359E-06) number of electron 49.9999969 magnetization augmentation part 2.0589236 magnetization Broyden mixing: rms(total) = 0.25245E-03 rms(broyden)= 0.25239E-03 rms(prec ) = 0.31469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0996 7.9250 4.7565 2.7850 2.5735 2.2324 1.8833 1.0232 1.0232 1.1633 1.1633 1.0905 1.0905 0.8898 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.76156161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91242864 PAW double counting = 5939.49731739 -5878.04898275 entropy T*S EENTRO = 0.01561539 eigenvalues EBANDS = -567.90571230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28724018 eV energy without entropy = -91.30285557 energy(sigma->0) = -91.29244531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.9637282E-05 (-0.1614874E-06) number of electron 49.9999969 magnetization augmentation part 2.0589236 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.36850386 -Hartree energ DENC = -3066.76355876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91256112 PAW double counting = 5939.45069972 -5878.00240177 entropy T*S EENTRO = 0.01560950 eigenvalues EBANDS = -567.90381468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28724982 eV energy without entropy = -91.30285932 energy(sigma->0) = -91.29245299 -------------------------------------------------------------------------------------------------------- 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 -79.7294 2 -79.7380 3 -79.7224 4 -79.7626 5 -93.0991 6 -93.1509 7 -93.1858 8 -93.1260 9 -39.6755 10 -39.6189 11 -39.6850 12 -39.6956 13 -39.7262 14 -39.7083 15 -40.5672 16 -39.6935 17 -39.6819 18 -40.5517 E-fermi : -5.7222 XC(G=0): -2.5762 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3703 2.00000 2 -23.8393 2.00000 3 -23.8174 2.00000 4 -23.2804 2.00000 5 -14.2771 2.00000 6 -13.0766 2.00000 7 -13.0523 2.00000 8 -11.0830 2.00000 9 -10.3541 2.00000 10 -9.6463 2.00000 11 -9.3554 2.00000 12 -9.3447 2.00000 13 -9.2021 2.00000 14 -9.0191 2.00000 15 -8.7429 2.00000 16 -8.6710 2.00000 17 -8.1314 2.00000 18 -7.6357 2.00000 19 -7.5620 2.00000 20 -7.2522 2.00000 21 -7.0524 2.00000 22 -6.8944 2.00000 23 -6.2561 2.00105 24 -6.1414 2.01158 25 -5.8807 1.97619 26 0.1771 0.00000 27 0.3631 0.00000 28 0.5369 0.00000 29 0.5985 0.00000 30 0.7620 0.00000 31 1.1845 0.00000 32 1.3906 0.00000 33 1.5130 0.00000 34 1.5648 0.00000 35 1.7883 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3708 2.00000 2 -23.8398 2.00000 3 -23.8179 2.00000 4 -23.2810 2.00000 5 -14.2773 2.00000 6 -13.0769 2.00000 7 -13.0528 2.00000 8 -11.0834 2.00000 9 -10.3526 2.00000 10 -9.6477 2.00000 11 -9.3557 2.00000 12 -9.3451 2.00000 13 -9.2046 2.00000 14 -9.0192 2.00000 15 -8.7420 2.00000 16 -8.6721 2.00000 17 -8.1316 2.00000 18 -7.6372 2.00000 19 -7.5633 2.00000 20 -7.2525 2.00000 21 -7.0534 2.00000 22 -6.8951 2.00000 23 -6.2558 2.00106 24 -6.1405 2.01177 25 -5.8863 1.99019 26 0.3080 0.00000 27 0.3301 0.00000 28 0.5071 0.00000 29 0.7363 0.00000 30 0.7999 0.00000 31 0.9421 0.00000 32 1.3381 0.00000 33 1.4816 0.00000 34 1.5276 0.00000 35 1.7606 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3708 2.00000 2 -23.8397 2.00000 3 -23.8179 2.00000 4 -23.2810 2.00000 5 -14.2767 2.00000 6 -13.0792 2.00000 7 -13.0529 2.00000 8 -11.0826 2.00000 9 -10.2815 2.00000 10 -9.7316 2.00000 11 -9.5054 2.00000 12 -9.3276 2.00000 13 -9.2008 2.00000 14 -8.8503 2.00000 15 -8.7414 2.00000 16 -8.6690 2.00000 17 -8.1509 2.00000 18 -7.6358 2.00000 19 -7.5619 2.00000 20 -7.2483 2.00000 21 -7.0648 2.00000 22 -6.9042 2.00000 23 -6.2530 2.00113 24 -6.1412 2.01161 25 -5.8829 1.98194 26 0.2445 0.00000 27 0.3128 0.00000 28 0.5142 0.00000 29 0.6034 0.00000 30 0.9674 0.00000 31 0.9756 0.00000 32 1.3800 0.00000 33 1.5843 0.00000 34 1.6855 0.00000 35 1.8522 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3707 2.00000 2 -23.8398 2.00000 3 -23.8179 2.00000 4 -23.2810 2.00000 5 -14.2773 2.00000 6 -13.0768 2.00000 7 -13.0526 2.00000 8 -11.0835 2.00000 9 -10.3540 2.00000 10 -9.6469 2.00000 11 -9.3561 2.00000 12 -9.3453 2.00000 13 -9.2025 2.00000 14 -9.0200 2.00000 15 -8.7437 2.00000 16 -8.6708 2.00000 17 -8.1323 2.00000 18 -7.6367 2.00000 19 -7.5626 2.00000 20 -7.2527 2.00000 21 -7.0517 2.00000 22 -6.8953 2.00000 23 -6.2583 2.00100 24 -6.1413 2.01161 25 -5.8826 1.98122 26 0.2393 0.00000 27 0.4821 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4279574 -1.6250097 -2.8100831 -0.0111696 0.2190234 -0.4275771 in kB -3.8900183 -2.6035537 -4.5022515 -0.0178957 0.3509143 -0.6850544 external PRESSURE = -3.6652745 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 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0.201E-04 -.924E-06 -.283E+02 -.412E+02 -.162E+02 0.298E+02 0.435E+02 0.180E+02 -.137E+01 -.225E+01 -.180E+01 -.644E-04 0.774E-05 -.241E-04 0.168E+02 0.102E+02 -.126E+02 -.188E+02 -.139E+02 0.155E+02 0.198E+01 0.366E+01 -.290E+01 0.654E-04 0.277E-04 -.127E-05 ----------------------------------------------------------------------------------------------- -.307E+01 -.855E+01 -.514E+01 0.782E-13 -.497E-13 0.284E-13 0.303E+01 0.855E+01 0.517E+01 0.109E-03 -.189E-03 0.161E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.75561 2.24058 4.98039 0.119272 -0.005749 0.036589 5.93263 4.57574 4.27222 -0.014105 0.156779 -0.017363 3.11122 3.49597 6.72987 -0.053898 0.134908 -0.050062 3.52030 5.54758 4.99767 -0.363898 -0.160277 0.355880 3.35786 2.14108 5.83043 -0.094424 -0.009262 -0.029286 6.15846 2.97836 4.54288 -0.159203 -0.126450 0.005079 2.91530 5.10926 6.47465 -0.062298 0.159557 0.005119 4.96740 5.90142 4.31939 0.185883 0.071813 -0.180304 3.42097 1.00028 6.76603 0.069312 -0.019404 0.116677 2.23851 1.98042 4.86263 0.012246 -0.017632 -0.052226 6.58801 2.33126 3.28403 0.104765 -0.027738 -0.090599 7.17087 2.85675 5.62277 0.021581 -0.078788 0.053932 1.47278 5.48579 6.46633 0.068729 -0.103871 0.009001 3.65749 5.79068 7.57183 0.003254 0.065463 -0.046157 3.40293 9.26969 5.04151 0.016783 -0.052680 -0.067086 4.70300 6.34586 2.92729 0.032316 0.035469 0.001269 5.61706 6.94646 5.15167 0.134352 0.033350 -0.033330 3.11046 8.72800 5.46900 -0.020667 -0.055488 -0.017133 ----------------------------------------------------------------------------------- total drift: -0.040064 0.002985 0.026909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2872498208 eV energy without entropy= -91.3028593161 energy(sigma->0) = -91.29245299 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.980 0.004 4.218 2 1.234 2.982 0.005 4.221 3 1.240 2.967 0.006 4.212 4 1.240 2.967 0.006 4.212 5 0.674 0.961 0.309 1.944 6 0.672 0.958 0.311 1.941 7 0.674 0.955 0.299 1.929 8 0.675 0.963 0.311 1.949 9 0.154 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.18 15.74 1.25 26.17 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 155.274 User time (sec): 154.566 System time (sec): 0.708 Elapsed time (sec): 155.436 Maximum memory used (kb): 882036. Average memory used (kb): N/A Minor page faults: 153804 Major page faults: 0 Voluntary context switches: 2277