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 2024.09.29 22:37:07 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 0.470 0.219 0.483- 5 1.64 6 1.64 2 0.548 0.463 0.401- 6 1.63 8 1.64 3 0.334 0.355 0.672- 5 1.64 7 1.65 4 0.365 0.590 0.549- 7 1.66 8 1.68 5 0.332 0.226 0.571- 9 1.47 10 1.49 1 1.64 3 1.64 6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.297 0.515 0.681- 14 1.49 13 1.50 3 1.65 4 1.66 8 0.501 0.611 0.454- 16 1.49 17 1.51 2 1.64 4 1.68 9 0.329 0.108 0.660- 5 1.47 10 0.215 0.234 0.480- 5 1.49 11 0.663 0.250 0.325- 6 1.48 12 0.694 0.330 0.556- 6 1.49 13 0.148 0.535 0.680- 7 1.50 14 0.351 0.570 0.809- 7 1.49 15 0.344 0.809 0.418- 18 0.74 16 0.489 0.684 0.325- 8 1.49 17 0.601 0.681 0.542- 8 1.51 18 0.329 0.780 0.484- 15 0.74 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) 0.469701460 0.219397480 0.482562230 0.548449170 0.462530860 0.400528880 0.333960870 0.354878320 0.671725620 0.364654610 0.590353070 0.549372330 0.332192980 0.225545960 0.571235260 0.598754340 0.313097850 0.442561430 0.296920670 0.515449790 0.680691090 0.501480790 0.610653000 0.454094090 0.328914380 0.107977920 0.659671800 0.215354080 0.234014820 0.479657240 0.663378580 0.250295690 0.325389990 0.693665500 0.329879430 0.555736280 0.148381260 0.534549720 0.680081650 0.350827710 0.570072160 0.808555040 0.344321650 0.809243340 0.417669300 0.488847430 0.683548460 0.325048110 0.601102920 0.681174740 0.542229230 0.329177780 0.779855340 0.484248380 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) 0.46970146 0.21939748 0.48256223 0.54844917 0.46253086 0.40052888 0.33396087 0.35487832 0.67172562 0.36465461 0.59035307 0.54937233 0.33219298 0.22554596 0.57123526 0.59875434 0.31309785 0.44256143 0.29692067 0.51544979 0.68069109 0.50148079 0.61065300 0.45409409 0.32891438 0.10797792 0.65967180 0.21535408 0.23401482 0.47965724 0.66337858 0.25029569 0.32538999 0.69366550 0.32987943 0.55573628 0.14838126 0.53454972 0.68008165 0.35082771 0.57007216 0.80855504 0.34432165 0.80924334 0.41766930 0.48884743 0.68354846 0.32504811 0.60110292 0.68117474 0.54222923 0.32917778 0.77985534 0.48424838 position of ions in cartesian coordinates (Angst): 4.69701460 2.19397480 4.82562230 5.48449170 4.62530860 4.00528880 3.33960870 3.54878320 6.71725620 3.64654610 5.90353070 5.49372330 3.32192980 2.25545960 5.71235260 5.98754340 3.13097850 4.42561430 2.96920670 5.15449790 6.80691090 5.01480790 6.10653000 4.54094090 3.28914380 1.07977920 6.59671800 2.15354080 2.34014820 4.79657240 6.63378580 2.50295690 3.25389990 6.93665500 3.29879430 5.55736280 1.48381260 5.34549720 6.80081650 3.50827710 5.70072160 8.08555040 3.44321650 8.09243340 4.17669300 4.88847430 6.83548460 3.25048110 6.01102920 6.81174740 5.42229230 3.29177780 7.79855340 4.84248380 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3770911E+03 (-0.1427665E+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 = 1123.20379408 -Hartree energ DENC = -2914.07751110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37728859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00113484 eigenvalues EBANDS = -265.13610845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.09114627 eV energy without entropy = 377.09228111 energy(sigma->0) = 377.09152455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3728351E+03 (-0.3595470E+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 = 1123.20379408 -Hartree energ DENC = -2914.07751110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37728859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00632738 eigenvalues EBANDS = -637.97869368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.25602325 eV energy without entropy = 4.24969587 energy(sigma->0) = 4.25391412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1005170E+03 (-0.1001771E+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 = 1123.20379408 -Hartree energ DENC = -2914.07751110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37728859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01485337 eigenvalues EBANDS = -738.50424382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.26100089 eV energy without entropy = -96.27585426 energy(sigma->0) = -96.26595201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4469695E+01 (-0.4458604E+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 = 1123.20379408 -Hartree energ DENC = -2914.07751110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37728859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01860697 eigenvalues EBANDS = -742.97769200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.73069548 eV energy without entropy = -100.74930244 energy(sigma->0) = -100.73689780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8829752E-01 (-0.8826106E-01) number of electron 50.0000136 magnetization augmentation part 2.6954016 magnetization Broyden mixing: rms(total) = 0.22631E+01 rms(broyden)= 0.22622E+01 rms(prec ) = 0.27659E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -2914.07751110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37728859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01825895 eigenvalues EBANDS = -743.06564150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.81899300 eV energy without entropy = -100.83725195 energy(sigma->0) = -100.82507931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8603255E+01 (-0.3055388E+01) number of electron 50.0000116 magnetization augmentation part 2.1287698 magnetization Broyden mixing: rms(total) = 0.11846E+01 rms(broyden)= 0.11842E+01 rms(prec ) = 0.13176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1914 1.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3015.82592088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.13264679 PAW double counting = 3144.54971559 -3082.92714611 entropy T*S EENTRO = 0.02488797 eigenvalues EBANDS = -638.00886681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.21573817 eV energy without entropy = -92.24062614 energy(sigma->0) = -92.22403416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8677396E+00 (-0.1676228E+00) number of electron 50.0000115 magnetization augmentation part 2.0405326 magnetization Broyden mixing: rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00 rms(prec ) = 0.58739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.1124 1.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3042.61221542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.28591262 PAW double counting = 4844.66526804 -4783.16564608 entropy T*S EENTRO = 0.02121710 eigenvalues EBANDS = -612.38148009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34799855 eV energy without entropy = -91.36921565 energy(sigma->0) = -91.35507091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3839407E+00 (-0.5690578E-01) number of electron 50.0000115 magnetization augmentation part 2.0604763 magnetization Broyden mixing: rms(total) = 0.16364E+00 rms(broyden)= 0.16362E+00 rms(prec ) = 0.22437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.1750 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3058.43389880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.57037252 PAW double counting = 5602.08211214 -5540.58874924 entropy T*S EENTRO = 0.01768147 eigenvalues EBANDS = -597.45052117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.96405780 eV energy without entropy = -90.98173927 energy(sigma->0) = -90.96995163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8584952E-01 (-0.1302252E-01) number of electron 50.0000115 magnetization augmentation part 2.0623070 magnetization Broyden mixing: rms(total) = 0.43341E-01 rms(broyden)= 0.43318E-01 rms(prec ) = 0.87894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5703 2.4426 1.0941 1.0941 1.6502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3074.42786826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56276887 PAW double counting = 5893.51841835 -5832.07930212 entropy T*S EENTRO = 0.01740781 eigenvalues EBANDS = -582.30857821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87820828 eV energy without entropy = -90.89561609 energy(sigma->0) = -90.88401089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1034067E-01 (-0.4534395E-02) number of electron 50.0000114 magnetization augmentation part 2.0521372 magnetization Broyden mixing: rms(total) = 0.30771E-01 rms(broyden)= 0.30757E-01 rms(prec ) = 0.54707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6464 2.4786 2.4786 0.9548 1.1599 1.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3084.49578227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96092914 PAW double counting = 5912.41585792 -5850.99153043 entropy T*S EENTRO = 0.01814440 eigenvalues EBANDS = -572.61443166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86786762 eV energy without entropy = -90.88601202 energy(sigma->0) = -90.87391575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4955239E-02 (-0.1449555E-02) number of electron 50.0000114 magnetization augmentation part 2.0603099 magnetization Broyden mixing: rms(total) = 0.17507E-01 rms(broyden)= 0.17498E-01 rms(prec ) = 0.32438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5870 2.4946 2.4946 0.9202 1.1518 1.1518 1.3090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3085.94839010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86146671 PAW double counting = 5819.57005139 -5758.09629134 entropy T*S EENTRO = 0.01808554 eigenvalues EBANDS = -571.11669035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87282286 eV energy without entropy = -90.89090840 energy(sigma->0) = -90.87885137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1887402E-02 (-0.2252697E-03) number of electron 50.0000114 magnetization augmentation part 2.0599689 magnetization Broyden mixing: rms(total) = 0.13110E-01 rms(broyden)= 0.13110E-01 rms(prec ) = 0.23048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7298 3.3529 2.5973 1.7948 0.9582 1.1076 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3088.34918205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94739989 PAW double counting = 5838.99509650 -5777.52199384 entropy T*S EENTRO = 0.01800960 eigenvalues EBANDS = -568.80298564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87471026 eV energy without entropy = -90.89271986 energy(sigma->0) = -90.88071346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4528064E-02 (-0.4022654E-03) number of electron 50.0000114 magnetization augmentation part 2.0555941 magnetization Broyden mixing: rms(total) = 0.70242E-02 rms(broyden)= 0.70154E-02 rms(prec ) = 0.11589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7130 3.7906 2.3778 2.2962 0.9455 1.1238 1.1238 1.0233 1.0233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3090.86197934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00070371 PAW double counting = 5850.42373119 -5788.95176611 entropy T*S EENTRO = 0.01808215 eigenvalues EBANDS = -566.34695519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87923832 eV energy without entropy = -90.89732047 energy(sigma->0) = -90.88526571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1641434E-02 (-0.4685137E-04) number of electron 50.0000114 magnetization augmentation part 2.0564204 magnetization Broyden mixing: rms(total) = 0.42222E-02 rms(broyden)= 0.42217E-02 rms(prec ) = 0.76315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8721 5.0187 2.6124 2.4056 0.9378 1.1475 1.2219 1.2219 1.1414 1.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.19716797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00312297 PAW double counting = 5850.66028272 -5789.18576976 entropy T*S EENTRO = 0.01812206 eigenvalues EBANDS = -566.01841505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88087976 eV energy without entropy = -90.89900182 energy(sigma->0) = -90.88692044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3446904E-02 (-0.7726738E-04) number of electron 50.0000114 magnetization augmentation part 2.0567912 magnetization Broyden mixing: rms(total) = 0.31572E-02 rms(broyden)= 0.31544E-02 rms(prec ) = 0.47133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8791 5.8638 2.7005 2.3234 1.7224 1.0608 1.0608 0.9269 0.9269 1.1024 1.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.54168124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99985074 PAW double counting = 5849.71825881 -5788.24622569 entropy T*S EENTRO = 0.01822326 eigenvalues EBANDS = -565.67169781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88432666 eV energy without entropy = -90.90254992 energy(sigma->0) = -90.89040108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7422122E-03 (-0.7207668E-05) number of electron 50.0000114 magnetization augmentation part 2.0569120 magnetization Broyden mixing: rms(total) = 0.22009E-02 rms(broyden)= 0.22008E-02 rms(prec ) = 0.33571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 6.1834 2.7401 2.5023 1.7943 0.9081 1.0298 1.0298 1.0983 1.0983 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.53318853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99422797 PAW double counting = 5846.86979046 -5785.39684745 entropy T*S EENTRO = 0.01820738 eigenvalues EBANDS = -565.67620397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88506887 eV energy without entropy = -90.90327625 energy(sigma->0) = -90.89113800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.7911247E-03 (-0.1474967E-04) number of electron 50.0000114 magnetization augmentation part 2.0570820 magnetization Broyden mixing: rms(total) = 0.10395E-02 rms(broyden)= 0.10371E-02 rms(prec ) = 0.17419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0016 7.1020 3.3706 2.5680 2.1404 1.1142 1.1142 1.4437 1.1142 1.1142 0.9221 1.0078 1.0078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.52521112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99195495 PAW double counting = 5847.92257411 -5786.44912167 entropy T*S EENTRO = 0.01814778 eigenvalues EBANDS = -565.68314932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88586000 eV energy without entropy = -90.90400778 energy(sigma->0) = -90.89190926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.5042373E-03 (-0.5230765E-05) number of electron 50.0000114 magnetization augmentation part 2.0570788 magnetization Broyden mixing: rms(total) = 0.11029E-02 rms(broyden)= 0.11027E-02 rms(prec ) = 0.13934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 7.2936 3.6760 2.4894 2.4894 1.5823 1.0665 1.0665 1.0847 1.0847 1.0979 1.0979 0.9305 0.9305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.45414428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98761572 PAW double counting = 5847.09267732 -5785.61932494 entropy T*S EENTRO = 0.01814995 eigenvalues EBANDS = -565.75028328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88636424 eV energy without entropy = -90.90451418 energy(sigma->0) = -90.89241422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1041351E-03 (-0.7804535E-06) number of electron 50.0000114 magnetization augmentation part 2.0571009 magnetization Broyden mixing: rms(total) = 0.73465E-03 rms(broyden)= 0.73460E-03 rms(prec ) = 0.94258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0611 7.5646 4.4319 2.6497 2.2996 2.0484 1.1388 1.1388 1.1295 1.1295 1.1867 1.1867 0.9323 1.0092 1.0092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.43208414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98630780 PAW double counting = 5846.88801022 -5785.41432889 entropy T*S EENTRO = 0.01816397 eigenvalues EBANDS = -565.77148261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88646837 eV energy without entropy = -90.90463234 energy(sigma->0) = -90.89252303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6801574E-04 (-0.2112378E-05) number of electron 50.0000114 magnetization augmentation part 2.0568905 magnetization Broyden mixing: rms(total) = 0.40110E-03 rms(broyden)= 0.40026E-03 rms(prec ) = 0.51479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9668 7.5727 4.4637 2.6488 2.4120 1.9794 1.1341 1.1341 1.1016 1.1016 1.1438 1.1438 0.9487 1.0375 1.0375 0.6431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.45587699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98856204 PAW double counting = 5847.99481389 -5786.52173514 entropy T*S EENTRO = 0.01818871 eigenvalues EBANDS = -565.74943418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88653639 eV energy without entropy = -90.90472510 energy(sigma->0) = -90.89259929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.9860550E-05 (-0.2478085E-06) number of electron 50.0000114 magnetization augmentation part 2.0568905 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.20379408 -Hartree energ DENC = -3091.45228947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98830551 PAW double counting = 5847.77794348 -5786.30482153 entropy T*S EENTRO = 0.01817776 eigenvalues EBANDS = -565.75280727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88654625 eV energy without entropy = -90.90472401 energy(sigma->0) = -90.89260550 -------------------------------------------------------------------------------------------------------- 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 -79.6738 2 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0.0000 band No. band energies occupation 1 -24.3170 2.00000 2 -23.7916 2.00000 3 -23.7356 2.00000 4 -23.1876 2.00000 5 -14.2517 2.00000 6 -13.0271 2.00000 7 -12.9975 2.00000 8 -11.0124 2.00000 9 -10.5058 2.00000 10 -9.9685 2.00000 11 -9.5887 2.00000 12 -9.2790 2.00000 13 -9.2022 2.00000 14 -8.9244 2.00000 15 -8.5018 2.00000 16 -8.4489 2.00000 17 -8.0372 2.00000 18 -7.6036 2.00000 19 -7.5472 2.00000 20 -7.1057 2.00000 21 -6.9092 2.00000 22 -6.6493 2.00000 23 -6.2037 2.00714 24 -6.1571 2.01622 25 -5.9230 1.99235 26 0.2909 0.00000 27 0.3789 0.00000 28 0.4780 0.00000 29 0.6502 0.00000 30 0.7196 0.00000 31 0.9647 0.00000 32 1.3898 0.00000 33 1.4752 0.00000 34 1.6483 0.00000 35 1.7410 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3169 2.00000 2 -23.7916 2.00000 3 -23.7358 2.00000 4 -23.1875 2.00000 5 -14.2508 2.00000 6 -13.0280 2.00000 7 -12.9994 2.00000 8 -11.0085 2.00000 9 -10.4897 2.00000 10 -9.9849 2.00000 11 -9.6000 2.00000 12 -9.2974 2.00000 13 -9.1998 2.00000 14 -8.9230 2.00000 15 -8.4599 2.00000 16 -8.4487 2.00000 17 -8.0559 2.00000 18 -7.5899 2.00000 19 -7.5444 2.00000 20 -7.1078 2.00000 21 -6.9040 2.00000 22 -6.6641 2.00000 23 -6.2084 2.00652 24 -6.1694 2.01324 25 -5.9111 1.96153 26 0.2340 0.00000 27 0.4247 0.00000 28 0.4919 0.00000 29 0.5881 0.00000 30 0.9305 0.00000 31 1.1530 0.00000 32 1.2560 0.00000 33 1.4792 0.00000 34 1.5049 0.00000 35 1.7221 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3169 2.00000 2 -23.7916 2.00000 3 -23.7357 2.00000 4 -23.1874 2.00000 5 -14.2518 2.00000 6 -13.0271 2.00000 7 -12.9973 2.00000 8 -11.0124 2.00000 9 -10.5067 2.00000 10 -9.9688 2.00000 11 -9.5878 2.00000 12 -9.2787 2.00000 13 -9.2024 2.00000 14 -8.9249 2.00000 15 -8.5020 2.00000 16 -8.4477 2.00000 17 -8.0381 2.00000 18 -7.6033 2.00000 19 -7.5471 2.00000 20 -7.1053 2.00000 21 -6.9069 2.00000 22 -6.6494 2.00000 23 -6.2091 2.00643 24 -6.1575 2.01611 25 -5.9186 1.98181 26 0.2677 0.00000 27 0.4200 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2962405 0.1985392 -3.9654396 -1.6147695 -0.7626552 1.0304219 in kB -5.2811618 0.3180951 -6.3533374 -2.5871470 -1.2219089 1.6509186 external PRESSURE = -3.7721347 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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0.242E-03 -.187E-03 -.393E+02 -.323E+02 -.199E+02 0.412E+02 0.336E+02 0.215E+02 -.201E+01 -.148E+01 -.180E+01 0.803E-04 0.166E-03 0.121E-03 0.206E+02 -.244E+02 -.925E+01 -.221E+02 0.226E+02 0.141E+02 0.117E+01 0.208E+01 -.468E+01 0.385E-04 0.130E-03 0.678E-04 ----------------------------------------------------------------------------------------------- 0.129E-01 -.117E+02 -.160E+02 0.782E-13 -.711E-14 -.533E-14 0.112E-01 0.117E+02 0.160E+02 0.101E-02 -.304E-02 0.298E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69701 2.19397 4.82562 0.238338 -0.017399 -0.073544 5.48449 4.62531 4.00529 0.090354 0.263956 0.046723 3.33961 3.54878 6.71726 -0.148615 0.458207 0.294100 3.64655 5.90353 5.49372 0.314054 -0.180150 -0.112877 3.32193 2.25546 5.71235 -0.057481 -0.102952 0.115679 5.98754 3.13098 4.42561 0.040511 -0.178023 -0.012620 2.96921 5.15450 6.80691 0.144106 -0.054919 -0.297262 5.01481 6.10653 4.54094 -0.154300 -0.201875 0.359492 3.28914 1.07978 6.59672 -0.065390 -0.295404 0.027919 2.15354 2.34015 4.79657 -0.031230 -0.027356 -0.046995 6.63379 2.50296 3.25390 0.049096 -0.056786 -0.076119 6.93666 3.29879 5.55736 0.014096 -0.159615 0.143975 1.48381 5.34550 6.80082 0.172030 -0.004784 -0.192522 3.50828 5.70072 8.08555 0.120780 -0.056428 -0.116718 3.44322 8.09243 4.17669 -0.087044 0.531286 -0.268365 4.88847 6.83548 3.25048 -0.293694 0.007375 0.199104 6.01103 6.81175 5.42229 -0.058390 -0.247024 -0.160433 3.29178 7.79855 4.84248 -0.287222 0.321892 0.170463 ----------------------------------------------------------------------------------- total drift: 0.025139 0.008922 -0.017229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.8865462469 eV energy without entropy= -90.9047240089 energy(sigma->0) = -90.89260550 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.973 0.005 4.216 2 1.238 2.978 0.005 4.221 3 1.237 2.973 0.005 4.215 4 1.235 2.962 0.005 4.201 5 0.676 0.969 0.313 1.957 6 0.674 0.968 0.312 1.953 7 0.670 0.944 0.296 1.910 8 0.671 0.933 0.289 1.893 9 0.154 0.001 0.000 0.155 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.161 0.001 0.000 0.163 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.150 18 0.158 0.002 0.000 0.160 -------------------------------------------------- tot 9.17 15.71 1.23 26.11 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): 153.195 User time (sec): 152.463 System time (sec): 0.732 Elapsed time (sec): 153.338 Maximum memory used (kb): 891240. Average memory used (kb): N/A Minor page faults: 132460 Major page faults: 0 Voluntary context switches: 2476