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 22:34:17 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 0.469 0.226 0.483- 5 1.62 6 1.65 2 0.528 0.476 0.409- 6 1.62 8 1.68 3 0.335 0.366 0.662- 5 1.64 7 1.65 4 0.350 0.607 0.562- 18 1.09 7 1.67 8 2.04 5 0.333 0.230 0.570- 9 1.47 10 1.48 1 1.62 3 1.64 6 0.591 0.329 0.441- 11 1.48 12 1.48 2 1.62 1 1.65 7 0.286 0.521 0.690- 14 1.51 13 1.52 3 1.65 4 1.67 8 0.502 0.640 0.430- 17 1.48 16 1.49 15 1.64 2 1.68 4 2.04 9 0.331 0.118 0.664- 5 1.47 10 0.214 0.233 0.482- 5 1.48 11 0.656 0.262 0.327- 6 1.48 12 0.690 0.336 0.551- 6 1.48 13 0.134 0.532 0.693- 7 1.52 14 0.343 0.568 0.821- 7 1.51 15 0.390 0.761 0.423- 8 1.64 16 0.533 0.684 0.290- 8 1.49 17 0.596 0.690 0.533- 8 1.48 18 0.330 0.695 0.501- 4 1.09 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) 0.469293450 0.225657360 0.482985820 0.527868440 0.475540830 0.408813810 0.334958300 0.365739110 0.661776360 0.350040440 0.606549660 0.561628120 0.332977850 0.230133110 0.569604770 0.590664730 0.329376820 0.440774580 0.285834350 0.520819430 0.689584800 0.501579730 0.640138860 0.429729400 0.330754550 0.117870380 0.664048460 0.214087030 0.232896100 0.481637400 0.656164780 0.261500030 0.326954100 0.689606380 0.336415840 0.550901180 0.134213760 0.532161070 0.693214400 0.343106120 0.568210280 0.821322870 0.390327850 0.760873910 0.422944950 0.532940330 0.683724180 0.290331220 0.595634380 0.689730570 0.533372000 0.330033630 0.695180420 0.501433750 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) 0.46929345 0.22565736 0.48298582 0.52786844 0.47554083 0.40881381 0.33495830 0.36573911 0.66177636 0.35004044 0.60654966 0.56162812 0.33297785 0.23013311 0.56960477 0.59066473 0.32937682 0.44077458 0.28583435 0.52081943 0.68958480 0.50157973 0.64013886 0.42972940 0.33075455 0.11787038 0.66404846 0.21408703 0.23289610 0.48163740 0.65616478 0.26150003 0.32695410 0.68960638 0.33641584 0.55090118 0.13421376 0.53216107 0.69321440 0.34310612 0.56821028 0.82132287 0.39032785 0.76087391 0.42294495 0.53294033 0.68372418 0.29033122 0.59563438 0.68973057 0.53337200 0.33003363 0.69518042 0.50143375 position of ions in cartesian coordinates (Angst): 4.69293450 2.25657360 4.82985820 5.27868440 4.75540830 4.08813810 3.34958300 3.65739110 6.61776360 3.50040440 6.06549660 5.61628120 3.32977850 2.30133110 5.69604770 5.90664730 3.29376820 4.40774580 2.85834350 5.20819430 6.89584800 5.01579730 6.40138860 4.29729400 3.30754550 1.17870380 6.64048460 2.14087030 2.32896100 4.81637400 6.56164780 2.61500030 3.26954100 6.89606380 3.36415840 5.50901180 1.34213760 5.32161070 6.93214400 3.43106120 5.68210280 8.21322870 3.90327850 7.60873910 4.22944950 5.32940330 6.83724180 2.90331220 5.95634380 6.89730570 5.33372000 3.30033630 6.95180420 5.01433750 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 4055 (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) : 0.3734260E+03 (-0.1431227E+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 = 1143.36113711 -Hartree energ DENC = -2935.43024165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.70389263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00414502 eigenvalues EBANDS = -267.93778837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.42596273 eV energy without entropy = 373.42181771 energy(sigma->0) = 373.42458106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3690231E+03 (-0.3571698E+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 = 1143.36113711 -Hartree energ DENC = -2935.43024165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.70389263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00541016 eigenvalues EBANDS = -636.96214391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.40287233 eV energy without entropy = 4.39746217 energy(sigma->0) = 4.40106894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9807446E+02 (-0.9771675E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -2935.43024165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.70389263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01190647 eigenvalues EBANDS = -735.04309801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.67158546 eV energy without entropy = -93.68349193 energy(sigma->0) = -93.67555428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4734414E+01 (-0.4720134E+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 = 1143.36113711 -Hartree energ DENC = -2935.43024165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.70389263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01161438 eigenvalues EBANDS = -739.77722001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.40599954 eV energy without entropy = -98.41761393 energy(sigma->0) = -98.40987100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1002332E+00 (-0.1001930E+00) number of electron 49.9999970 magnetization augmentation part 2.6706445 magnetization Broyden mixing: rms(total) = 0.21999E+01 rms(broyden)= 0.21990E+01 rms(prec ) = 0.26980E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -2935.43024165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.70389263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01161187 eigenvalues EBANDS = -739.87745066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.50623271 eV energy without entropy = -98.51784458 energy(sigma->0) = -98.51010333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) : 0.8297497E+01 (-0.2907406E+01) number of electron 49.9999977 magnetization augmentation part 2.1169724 magnetization Broyden mixing: rms(total) = 0.11338E+01 rms(broyden)= 0.11334E+01 rms(prec ) = 0.12690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 1.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3035.50435238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.21248210 PAW double counting = 3086.43219090 -3024.77714606 entropy T*S EENTRO = 0.01210641 eigenvalues EBANDS = -636.58030538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20873611 eV energy without entropy = -90.22084251 energy(sigma->0) = -90.21277157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8466273E+00 (-0.1713473E+00) number of electron 49.9999977 magnetization augmentation part 2.0312011 magnetization Broyden mixing: rms(total) = 0.46708E+00 rms(broyden)= 0.46702E+00 rms(prec ) = 0.57390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 1.1175 1.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3061.26118019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24886710 PAW double counting = 4668.29517798 -4606.75052293 entropy T*S EENTRO = 0.01198779 eigenvalues EBANDS = -611.90272687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36210882 eV energy without entropy = -89.37409661 energy(sigma->0) = -89.36610475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3782760E+00 (-0.5900523E-01) number of electron 49.9999977 magnetization augmentation part 2.0520198 magnetization Broyden mixing: rms(total) = 0.16198E+00 rms(broyden)= 0.16196E+00 rms(prec ) = 0.22479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 2.1606 1.0957 1.0957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3076.75436360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47518596 PAW double counting = 5364.39089055 -5302.84592430 entropy T*S EENTRO = 0.01180466 eigenvalues EBANDS = -597.25771442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.98383284 eV energy without entropy = -88.99563750 energy(sigma->0) = -88.98776773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8818102E-01 (-0.1298453E-01) number of electron 49.9999977 magnetization augmentation part 2.0535540 magnetization Broyden mixing: rms(total) = 0.44162E-01 rms(broyden)= 0.44139E-01 rms(prec ) = 0.90343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 2.3315 1.0991 1.0991 1.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3092.57354230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43632014 PAW double counting = 5649.71879515 -5588.22469337 entropy T*S EENTRO = 0.01178440 eigenvalues EBANDS = -582.26060415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89565182 eV energy without entropy = -88.90743622 energy(sigma->0) = -88.89957995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1043776E-01 (-0.3001867E-02) number of electron 49.9999977 magnetization augmentation part 2.0451619 magnetization Broyden mixing: rms(total) = 0.29581E-01 rms(broyden)= 0.29572E-01 rms(prec ) = 0.59184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5951 2.3923 2.3923 0.9338 1.1285 1.1285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3100.18680225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74497275 PAW double counting = 5685.04888489 -5623.56471008 entropy T*S EENTRO = 0.01182509 eigenvalues EBANDS = -574.93567277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88521406 eV energy without entropy = -88.89703914 energy(sigma->0) = -88.88915575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2382905E-02 (-0.1060697E-02) number of electron 49.9999977 magnetization augmentation part 2.0496378 magnetization Broyden mixing: rms(total) = 0.13980E-01 rms(broyden)= 0.13974E-01 rms(prec ) = 0.32577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 2.5750 2.3128 1.0068 1.0068 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3103.84757021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77042649 PAW double counting = 5621.15457188 -5559.63193933 entropy T*S EENTRO = 0.01190326 eigenvalues EBANDS = -571.34127737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88759696 eV energy without entropy = -88.89950022 energy(sigma->0) = -88.89156471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1868402E-02 (-0.2282926E-03) number of electron 49.9999977 magnetization augmentation part 2.0474816 magnetization Broyden mixing: rms(total) = 0.10128E-01 rms(broyden)= 0.10127E-01 rms(prec ) = 0.23485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6172 2.9027 2.5652 1.3535 1.3535 0.9261 1.1098 1.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3106.06908617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84649460 PAW double counting = 5631.88946354 -5570.36780831 entropy T*S EENTRO = 0.01188280 eigenvalues EBANDS = -569.19670014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.88946536 eV energy without entropy = -88.90134816 energy(sigma->0) = -88.89342630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.5202982E-02 (-0.3381607E-03) number of electron 49.9999977 magnetization augmentation part 2.0488522 magnetization Broyden mixing: rms(total) = 0.96081E-02 rms(broyden)= 0.96036E-02 rms(prec ) = 0.15362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 3.2833 2.4056 2.0986 0.9160 1.1039 1.1039 0.9860 0.9860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3107.92131597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85301377 PAW double counting = 5617.60161752 -5556.06683084 entropy T*S EENTRO = 0.01184838 eigenvalues EBANDS = -567.36928952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89466835 eV energy without entropy = -88.90651673 energy(sigma->0) = -88.89861781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1998860E-02 (-0.6782646E-04) number of electron 49.9999977 magnetization augmentation part 2.0475568 magnetization Broyden mixing: rms(total) = 0.46762E-02 rms(broyden)= 0.46750E-02 rms(prec ) = 0.89049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7048 4.1933 2.5729 2.2286 1.1719 1.1719 1.1243 1.1243 0.9300 0.8259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3108.70020389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87374126 PAW double counting = 5623.75970113 -5562.22738110 entropy T*S EENTRO = 0.01187493 eigenvalues EBANDS = -566.61068785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89666721 eV energy without entropy = -88.90854214 energy(sigma->0) = -88.90062552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2975837E-02 (-0.1433313E-03) number of electron 49.9999977 magnetization augmentation part 2.0468730 magnetization Broyden mixing: rms(total) = 0.56387E-02 rms(broyden)= 0.56339E-02 rms(prec ) = 0.80852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7855 5.4097 2.6962 2.1860 1.4422 1.0996 1.0996 0.9441 0.9441 1.0165 1.0165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.17585477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87417256 PAW double counting = 5622.97023577 -5561.43853881 entropy T*S EENTRO = 0.01190540 eigenvalues EBANDS = -566.13785150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89964304 eV energy without entropy = -88.91154844 energy(sigma->0) = -88.90361151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 965 total energy-change (2. order) :-0.1250190E-02 (-0.4187914E-04) number of electron 49.9999977 magnetization augmentation part 2.0472321 magnetization Broyden mixing: rms(total) = 0.21864E-02 rms(broyden)= 0.21847E-02 rms(prec ) = 0.36499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7332 5.5451 2.5052 2.5052 1.0186 1.0186 1.2535 1.2535 1.0746 1.0746 0.9917 0.8248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.22066151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86823148 PAW double counting = 5622.60910291 -5561.07684802 entropy T*S EENTRO = 0.01188175 eigenvalues EBANDS = -566.08888816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90089323 eV energy without entropy = -88.91277498 energy(sigma->0) = -88.90485382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1080924E-02 (-0.2214479E-04) number of electron 49.9999977 magnetization augmentation part 2.0470383 magnetization Broyden mixing: rms(total) = 0.18495E-02 rms(broyden)= 0.18480E-02 rms(prec ) = 0.27881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8987 6.8260 3.1826 2.5845 2.0375 0.9877 0.9877 1.1472 1.1472 1.0324 1.0324 0.9097 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.31998531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87049210 PAW double counting = 5625.51141132 -5563.97981759 entropy T*S EENTRO = 0.01187934 eigenvalues EBANDS = -565.99224233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90197416 eV energy without entropy = -88.91385350 energy(sigma->0) = -88.90593394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.6150889E-03 (-0.9031908E-05) number of electron 49.9999977 magnetization augmentation part 2.0474791 magnetization Broyden mixing: rms(total) = 0.14392E-02 rms(broyden)= 0.14388E-02 rms(prec ) = 0.19287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8652 6.9381 3.4092 2.6424 2.0576 1.3404 1.1010 1.1010 0.9150 0.8632 0.9615 0.9615 0.9781 0.9781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.21691346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86224933 PAW double counting = 5623.86147147 -5562.32903547 entropy T*S EENTRO = 0.01188114 eigenvalues EBANDS = -566.08853057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90258925 eV energy without entropy = -88.91447039 energy(sigma->0) = -88.90654963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1805384E-03 (-0.4224719E-05) number of electron 49.9999977 magnetization augmentation part 2.0474103 magnetization Broyden mixing: rms(total) = 0.53628E-03 rms(broyden)= 0.53522E-03 rms(prec ) = 0.77402E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8867 7.2362 3.7706 2.4351 2.4351 1.5850 0.9990 0.9990 1.0549 1.0549 1.0276 1.0276 1.0157 0.9662 0.8072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.22956100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86307272 PAW double counting = 5624.06296545 -5562.53079686 entropy T*S EENTRO = 0.01188384 eigenvalues EBANDS = -566.07662224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90276978 eV energy without entropy = -88.91465362 energy(sigma->0) = -88.90673106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.1159220E-03 (-0.1113067E-05) number of electron 49.9999977 magnetization augmentation part 2.0473704 magnetization Broyden mixing: rms(total) = 0.39316E-03 rms(broyden)= 0.39303E-03 rms(prec ) = 0.53597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9553 7.5928 4.3877 2.6622 2.3624 2.1522 1.1359 1.1359 1.1008 1.1008 0.9234 0.8579 0.9696 0.9696 0.9894 0.9894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.20199937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86172448 PAW double counting = 5623.73232331 -5562.20007820 entropy T*S EENTRO = 0.01188147 eigenvalues EBANDS = -566.10302571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90288571 eV energy without entropy = -88.91476718 energy(sigma->0) = -88.90684620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.5730145E-04 (-0.7573115E-06) number of electron 49.9999977 magnetization augmentation part 2.0473252 magnetization Broyden mixing: rms(total) = 0.31963E-03 rms(broyden)= 0.31957E-03 rms(prec ) = 0.41182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9707 7.8061 4.6919 2.6434 2.6434 2.1278 1.6703 0.9850 0.9850 1.0632 1.0632 1.0701 1.0701 0.9839 0.9839 0.9225 0.8218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.20636168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86239753 PAW double counting = 5623.93027092 -5562.39801501 entropy T*S EENTRO = 0.01188117 eigenvalues EBANDS = -566.09940425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90294301 eV energy without entropy = -88.91482417 energy(sigma->0) = -88.90690340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1790839E-04 (-0.3232580E-06) number of electron 49.9999977 magnetization augmentation part 2.0473571 magnetization Broyden mixing: rms(total) = 0.96912E-04 rms(broyden)= 0.96760E-04 rms(prec ) = 0.12822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9603 7.8543 4.8907 2.8977 2.5911 1.8862 1.8862 0.9897 0.9897 1.0324 1.0324 1.1981 1.1981 1.0780 1.0780 0.9575 0.8827 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.20022668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86200032 PAW double counting = 5623.56385214 -5562.03147595 entropy T*S EENTRO = 0.01188234 eigenvalues EBANDS = -566.10528140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90296092 eV energy without entropy = -88.91484326 energy(sigma->0) = -88.90692170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4376221E-05 (-0.2094187E-06) number of electron 49.9999977 magnetization augmentation part 2.0473571 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.36113711 -Hartree energ DENC = -3109.20210552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86202017 PAW double counting = 5623.54645730 -5562.01411891 entropy T*S EENTRO = 0.01188298 eigenvalues EBANDS = -566.10338962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.90296529 eV energy without entropy = -88.91484827 energy(sigma->0) = -88.90692629 -------------------------------------------------------------------------------------------------------- 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 -79.5087 2 -79.4444 3 -79.7115 4 -80.3619 5 -92.9663 6 -92.8963 7 -93.5399 8 -93.2162 9 -39.6516 10 -39.6868 11 -39.4779 12 -39.4407 13 -39.9209 14 -39.8630 15 -39.5550 16 -39.0435 17 -39.6076 18 -43.0985 E-fermi : -5.2832 XC(G=0): -2.5883 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6237 2.00000 2 -24.0093 2.00000 3 -23.6014 2.00000 4 -23.1733 2.00000 5 -14.7968 2.00000 6 -13.4527 2.00000 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-.289E+02 0.210E+02 0.141E+02 0.129E-03 -.354E-03 -.119E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69293 2.25657 4.82986 0.434717 -0.135951 -0.368159 5.27868 4.75541 4.08814 -0.249446 0.519464 -0.058543 3.34958 3.65739 6.61776 -0.389900 0.815410 0.593179 3.50040 6.06550 5.61628 -0.345234 0.291976 -0.296275 3.32978 2.30133 5.69605 -0.313022 0.156611 0.345733 5.90665 3.29377 4.40775 -0.034195 -0.448859 0.182912 2.85834 5.20819 6.89585 -0.087054 -0.639331 0.238323 5.01580 6.40139 4.29729 0.472769 0.049477 -0.319395 3.30755 1.17870 6.64048 -0.037980 -0.380395 0.111537 2.14087 2.32896 4.81637 -0.141171 -0.050160 -0.159590 6.56165 2.61500 3.26954 0.002099 0.220398 -0.340650 6.89606 3.36416 5.50901 0.046848 0.160147 0.208632 1.34214 5.32161 6.93214 0.522146 0.024349 -0.170702 3.43106 5.68210 8.21323 -0.079070 -0.139102 -0.455924 3.90328 7.60874 4.22945 -0.049062 -0.166314 -0.060105 5.32940 6.83724 2.90331 0.322792 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2.944 0.006 4.197 5 0.677 0.981 0.324 1.981 6 0.671 0.966 0.315 1.952 7 0.670 0.931 0.281 1.882 8 0.660 0.889 0.235 1.784 9 0.155 0.001 0.000 0.156 10 0.154 0.001 0.000 0.154 11 0.154 0.001 0.000 0.154 12 0.154 0.001 0.000 0.154 13 0.148 0.001 0.000 0.148 14 0.148 0.001 0.000 0.149 15 0.150 0.001 0.000 0.151 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.120 0.005 0.000 0.125 -------------------------------------------------- tot 9.12 15.65 1.18 25.94 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 162.788 User time (sec): 161.916 System time (sec): 0.872 Elapsed time (sec): 162.971 Maximum memory used (kb): 890948. Average memory used (kb): N/A Minor page faults: 172381 Major page faults: 0 Voluntary context switches: 2866