vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:38:26 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 0.457 0.267 0.488- 5 1.64 6 1.64 2 0.537 0.494 0.369- 6 1.64 8 1.65 3 0.304 0.355 0.695- 5 1.64 7 1.64 4 0.308 0.621 0.632- 18 0.97 7 1.65 5 0.324 0.240 0.579- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.586 0.350 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.506 0.737- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.564 0.656 0.364- 15 1.48 17 1.49 16 1.50 2 1.65 9 0.341 0.110 0.650- 5 1.49 10 0.206 0.239 0.489- 5 1.49 11 0.644 0.269 0.320- 6 1.48 12 0.683 0.374 0.540- 6 1.49 13 0.105 0.505 0.744- 7 1.49 14 0.317 0.540 0.867- 7 1.48 15 0.434 0.722 0.336- 8 1.48 16 0.661 0.688 0.254- 8 1.50 17 0.622 0.706 0.492- 8 1.49 18 0.263 0.632 0.547- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.457151830 0.267093170 0.487933460 0.537224580 0.493979810 0.368999660 0.303766580 0.354998050 0.694754960 0.307973770 0.620688130 0.631818680 0.324110250 0.239986950 0.579243230 0.585917300 0.349802620 0.429720360 0.253776810 0.505714770 0.737233400 0.564117190 0.656430740 0.363904300 0.341356380 0.110259000 0.649524930 0.205592160 0.238886800 0.488617620 0.644264410 0.269247060 0.319539490 0.682543350 0.373736710 0.540329120 0.104804070 0.504687110 0.743934120 0.317237790 0.539618030 0.866741850 0.433790160 0.721690630 0.335501810 0.661142070 0.687615120 0.254207970 0.622136530 0.705911840 0.492237380 0.263180950 0.632171530 0.546815290 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) 0.45715183 0.26709317 0.48793346 0.53722458 0.49397981 0.36899966 0.30376658 0.35499805 0.69475496 0.30797377 0.62068813 0.63181868 0.32411025 0.23998695 0.57924323 0.58591730 0.34980262 0.42972036 0.25377681 0.50571477 0.73723340 0.56411719 0.65643074 0.36390430 0.34135638 0.11025900 0.64952493 0.20559216 0.23888680 0.48861762 0.64426441 0.26924706 0.31953949 0.68254335 0.37373671 0.54032912 0.10480407 0.50468711 0.74393412 0.31723779 0.53961803 0.86674185 0.43379016 0.72169063 0.33550181 0.66114207 0.68761512 0.25420797 0.62213653 0.70591184 0.49223738 0.26318095 0.63217153 0.54681529 position of ions in cartesian coordinates (Angst): 4.57151830 2.67093170 4.87933460 5.37224580 4.93979810 3.68999660 3.03766580 3.54998050 6.94754960 3.07973770 6.20688130 6.31818680 3.24110250 2.39986950 5.79243230 5.85917300 3.49802620 4.29720360 2.53776810 5.05714770 7.37233400 5.64117190 6.56430740 3.63904300 3.41356380 1.10259000 6.49524930 2.05592160 2.38886800 4.88617620 6.44264410 2.69247060 3.19539490 6.82543350 3.73736710 5.40329120 1.04804070 5.04687110 7.43934120 3.17237790 5.39618030 8.66741850 4.33790160 7.21690630 3.35501810 6.61142070 6.87615120 2.54207970 6.22136530 7.05911840 4.92237380 2.63180950 6.32171530 5.46815290 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4068 (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) : 0.3636490E+03 (-0.1432656E+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 = 848.06310985 -Hartree energ DENC = -2642.06054846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81215063 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00902711 eigenvalues EBANDS = -274.89953973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.64901740 eV energy without entropy = 363.63999029 energy(sigma->0) = 363.64600836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3630182E+03 (-0.3525213E+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 = 848.06310985 -Hartree energ DENC = -2642.06054846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81215063 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145064 eigenvalues EBANDS = -637.91012577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.63085489 eV energy without entropy = 0.62940425 energy(sigma->0) = 0.63037134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9672550E+02 (-0.9642776E+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 = 848.06310985 -Hartree energ DENC = -2642.06054846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81215063 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02275348 eigenvalues EBANDS = -734.65692875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.09464526 eV energy without entropy = -96.11739874 energy(sigma->0) = -96.10222976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4248372E+01 (-0.4238782E+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 = 848.06310985 -Hartree energ DENC = -2642.06054846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81215063 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02709674 eigenvalues EBANDS = -738.90964416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34301741 eV energy without entropy = -100.37011415 energy(sigma->0) = -100.35204965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8225402E-01 (-0.8222747E-01) number of electron 49.9999978 magnetization augmentation part 2.6776031 magnetization Broyden mixing: rms(total) = 0.22293E+01 rms(broyden)= 0.22283E+01 rms(prec ) = 0.27420E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2642.06054846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81215063 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02682822 eigenvalues EBANDS = -738.99162965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42527142 eV energy without entropy = -100.45209964 energy(sigma->0) = -100.43421416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8693411E+01 (-0.3135627E+01) number of electron 49.9999980 magnetization augmentation part 2.1139779 magnetization Broyden mixing: rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01 rms(prec ) = 0.13085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 1.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2745.85778832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60044779 PAW double counting = 3112.31612155 -3050.74270794 entropy T*S EENTRO = 0.02574504 eigenvalues EBANDS = -631.77193941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73186024 eV energy without entropy = -91.75760529 energy(sigma->0) = -91.74044193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8453597E+00 (-0.1796853E+00) number of electron 49.9999981 magnetization augmentation part 2.0276432 magnetization Broyden mixing: rms(total) = 0.48480E+00 rms(broyden)= 0.48474E+00 rms(prec ) = 0.59282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 1.1314 1.3883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2772.37038910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70744787 PAW double counting = 4746.73021009 -4685.27079137 entropy T*S EENTRO = 0.02507091 eigenvalues EBANDS = -606.40631001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88650057 eV energy without entropy = -90.91157148 energy(sigma->0) = -90.89485754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3933298E+00 (-0.5563711E-01) number of electron 49.9999981 magnetization augmentation part 2.0491008 magnetization Broyden mixing: rms(total) = 0.16983E+00 rms(broyden)= 0.16981E+00 rms(prec ) = 0.23264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.1959 1.1018 1.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2787.77647376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96800091 PAW double counting = 5466.84969414 -5405.39646888 entropy T*S EENTRO = 0.02436570 eigenvalues EBANDS = -591.86054993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49317078 eV energy without entropy = -90.51753648 energy(sigma->0) = -90.50129268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9218114E-01 (-0.1334807E-01) number of electron 49.9999981 magnetization augmentation part 2.0530383 magnetization Broyden mixing: rms(total) = 0.43599E-01 rms(broyden)= 0.43578E-01 rms(prec ) = 0.88481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.3858 1.1083 1.1083 1.4878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2803.92076274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00293252 PAW double counting = 5774.36540477 -5712.96579899 entropy T*S EENTRO = 0.02419855 eigenvalues EBANDS = -576.60522479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40098964 eV energy without entropy = -90.42518819 energy(sigma->0) = -90.40905582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6499934E-02 (-0.4778439E-02) number of electron 49.9999981 magnetization augmentation part 2.0425336 magnetization Broyden mixing: rms(total) = 0.33433E-01 rms(broyden)= 0.33418E-01 rms(prec ) = 0.57935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 2.2023 2.2023 0.9202 1.1268 1.1268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2812.53739949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37016687 PAW double counting = 5811.23703155 -5749.85216888 entropy T*S EENTRO = 0.02394637 eigenvalues EBANDS = -568.33432716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39448970 eV energy without entropy = -90.41843607 energy(sigma->0) = -90.40247182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4555596E-02 (-0.8393132E-03) number of electron 49.9999981 magnetization augmentation part 2.0465125 magnetization Broyden mixing: rms(total) = 0.11952E-01 rms(broyden)= 0.11944E-01 rms(prec ) = 0.33144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 2.6470 2.1417 1.0503 1.0503 1.1479 1.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2813.46655355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30607790 PAW double counting = 5754.24601704 -5692.82474701 entropy T*S EENTRO = 0.02389228 eigenvalues EBANDS = -567.38199301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39904530 eV energy without entropy = -90.42293758 energy(sigma->0) = -90.40700939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2917256E-02 (-0.4847987E-03) number of electron 49.9999981 magnetization augmentation part 2.0477601 magnetization Broyden mixing: rms(total) = 0.11597E-01 rms(broyden)= 0.11594E-01 rms(prec ) = 0.23291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 2.7543 2.7543 1.1960 1.1960 0.9780 1.0709 1.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2816.28315990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39996484 PAW double counting = 5760.26158048 -5698.83344783 entropy T*S EENTRO = 0.02377578 eigenvalues EBANDS = -564.66893697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40196255 eV energy without entropy = -90.42573833 energy(sigma->0) = -90.40988781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 813 total energy-change (2. order) :-0.4280955E-02 (-0.1629301E-03) number of electron 49.9999981 magnetization augmentation part 2.0476048 magnetization Broyden mixing: rms(total) = 0.87790E-02 rms(broyden)= 0.87772E-02 rms(prec ) = 0.14849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6707 3.4651 2.3307 2.3307 0.9398 1.1066 1.1066 1.0430 1.0430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2817.53831046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39108791 PAW double counting = 5740.11220430 -5678.67513743 entropy T*S EENTRO = 0.02365738 eigenvalues EBANDS = -563.41800626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40624351 eV energy without entropy = -90.42990089 energy(sigma->0) = -90.41412930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3081036E-02 (-0.1092425E-03) number of electron 49.9999981 magnetization augmentation part 2.0458839 magnetization Broyden mixing: rms(total) = 0.51073E-02 rms(broyden)= 0.51055E-02 rms(prec ) = 0.83679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7815 4.6504 2.5788 2.3794 1.1556 1.1556 1.1669 0.9122 1.0173 1.0173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2818.89666169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43947534 PAW double counting = 5757.98065807 -5696.54568773 entropy T*S EENTRO = 0.02362421 eigenvalues EBANDS = -562.10899378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40932455 eV energy without entropy = -90.43294875 energy(sigma->0) = -90.41719928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2298504E-02 (-0.3636190E-04) number of electron 49.9999981 magnetization augmentation part 2.0457043 magnetization Broyden mixing: rms(total) = 0.26787E-02 rms(broyden)= 0.26778E-02 rms(prec ) = 0.46324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8887 5.7735 2.7464 2.2812 1.8640 1.0466 1.0466 1.1166 1.1166 0.9477 0.9477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.22441195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43628069 PAW double counting = 5752.34698708 -5690.91241455 entropy T*S EENTRO = 0.02360494 eigenvalues EBANDS = -561.77993031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41162305 eV energy without entropy = -90.43522799 energy(sigma->0) = -90.41949136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1409044E-02 (-0.2804151E-04) number of electron 49.9999981 magnetization augmentation part 2.0467591 magnetization Broyden mixing: rms(total) = 0.22670E-02 rms(broyden)= 0.22655E-02 rms(prec ) = 0.33332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8639 5.9753 2.8438 2.5184 1.8397 1.0434 1.0434 1.1482 1.1482 1.1886 0.9300 0.8242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.13196257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42316111 PAW double counting = 5749.08744906 -5687.65091681 entropy T*S EENTRO = 0.02359684 eigenvalues EBANDS = -561.86262077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41303209 eV energy without entropy = -90.43662894 energy(sigma->0) = -90.42089771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.6351188E-03 (-0.8490175E-05) number of electron 49.9999981 magnetization augmentation part 2.0465973 magnetization Broyden mixing: rms(total) = 0.12110E-02 rms(broyden)= 0.12106E-02 rms(prec ) = 0.17182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8853 6.2105 3.0517 2.5268 2.0951 1.7947 1.0620 1.0620 1.1080 1.1080 0.9288 0.9288 0.7468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.18233432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42460981 PAW double counting = 5752.10348484 -5690.66783616 entropy T*S EENTRO = 0.02360797 eigenvalues EBANDS = -561.81346039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41366721 eV energy without entropy = -90.43727518 energy(sigma->0) = -90.42153654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2612778E-03 (-0.6751745E-05) number of electron 49.9999981 magnetization augmentation part 2.0462224 magnetization Broyden mixing: rms(total) = 0.13269E-02 rms(broyden)= 0.13261E-02 rms(prec ) = 0.17347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9186 6.9196 3.6874 2.5556 2.1552 1.5011 1.1045 1.1045 0.9454 0.9454 1.0340 1.0340 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.17525583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42371602 PAW double counting = 5753.03574130 -5691.60056706 entropy T*S EENTRO = 0.02359431 eigenvalues EBANDS = -561.81941826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41392849 eV energy without entropy = -90.43752280 energy(sigma->0) = -90.42179326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6248549E-04 (-0.1441191E-05) number of electron 49.9999981 magnetization augmentation part 2.0463083 magnetization Broyden mixing: rms(total) = 0.51517E-03 rms(broyden)= 0.51492E-03 rms(prec ) = 0.73528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9226 7.1304 3.9658 2.5795 2.2109 1.6654 1.0976 1.0976 1.0457 1.0457 1.1413 1.1413 1.0058 0.8944 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.16173218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42259131 PAW double counting = 5752.14415079 -5690.70876697 entropy T*S EENTRO = 0.02357723 eigenvalues EBANDS = -561.83207219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41399098 eV energy without entropy = -90.43756821 energy(sigma->0) = -90.42185005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.7878271E-04 (-0.2105193E-05) number of electron 49.9999981 magnetization augmentation part 2.0463962 magnetization Broyden mixing: rms(total) = 0.43409E-03 rms(broyden)= 0.43332E-03 rms(prec ) = 0.57534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9651 7.4223 4.4305 2.6248 2.6248 1.7806 1.1126 1.1126 1.0612 1.0612 1.2935 1.1166 1.1166 0.9382 0.8907 0.8907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.14819523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42199628 PAW double counting = 5751.80881834 -5690.37330861 entropy T*S EENTRO = 0.02357589 eigenvalues EBANDS = -561.84521747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41406976 eV energy without entropy = -90.43764565 energy(sigma->0) = -90.42192839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3871220E-04 (-0.4661296E-06) number of electron 49.9999981 magnetization augmentation part 2.0463683 magnetization Broyden mixing: rms(total) = 0.19183E-03 rms(broyden)= 0.19175E-03 rms(prec ) = 0.24263E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9631 7.6603 4.6552 2.7758 2.3962 2.0053 1.5606 1.1544 1.1544 1.0623 1.0623 1.1145 1.1145 0.9841 0.9841 0.8630 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.14278390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42193460 PAW double counting = 5752.14408787 -5690.70873436 entropy T*S EENTRO = 0.02358327 eigenvalues EBANDS = -561.85045699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41410847 eV energy without entropy = -90.43769174 energy(sigma->0) = -90.42196956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1156901E-04 (-0.4124241E-06) number of electron 49.9999981 magnetization augmentation part 2.0463338 magnetization Broyden mixing: rms(total) = 0.32040E-03 rms(broyden)= 0.32024E-03 rms(prec ) = 0.39154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9498 7.7377 4.8655 2.9066 2.3429 2.3429 1.6460 1.1002 1.1002 1.0653 1.0653 1.1052 1.1052 1.0864 0.9349 0.9349 0.9381 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.14913872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42237578 PAW double counting = 5752.24557989 -5690.81028876 entropy T*S EENTRO = 0.02358689 eigenvalues EBANDS = -561.84449616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41412004 eV energy without entropy = -90.43770693 energy(sigma->0) = -90.42198234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.4116251E-05 (-0.1095903E-06) number of electron 49.9999981 magnetization augmentation part 2.0463338 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 848.06310985 -Hartree energ DENC = -2819.14555600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42212001 PAW double counting = 5751.85788710 -5690.42247483 entropy T*S EENTRO = 0.02358278 eigenvalues EBANDS = -561.84794425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41412416 eV energy without entropy = -90.43770694 energy(sigma->0) = -90.42198508 -------------------------------------------------------------------------------------------------------- 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 -79.7007 2 -79.6266 3 -79.5908 4 -79.6599 5 -93.1069 6 -93.0860 7 -92.9383 8 -92.7041 9 -39.6368 10 -39.6644 11 -39.6287 12 -39.6443 13 -39.5500 14 -39.5868 15 -39.7738 16 -39.5799 17 -39.6194 18 -44.0408 E-fermi : -5.7786 XC(G=0): -2.6721 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2150 2.00000 2 -24.0013 2.00000 3 -23.6254 2.00000 4 -23.3140 2.00000 5 -14.1239 2.00000 6 -13.3705 2.00000 7 -12.5832 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-.181E+02 0.120E+01 -.893E+01 -.152E-02 -.531E-03 0.892E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.57152 2.67093 4.87933 0.011244 -0.014248 -0.018004 5.37225 4.93980 3.69000 0.012409 -0.066771 -0.012452 3.03767 3.54998 6.94755 0.047570 -0.141947 -0.103115 3.07974 6.20688 6.31819 0.089773 0.107989 0.010337 3.24110 2.39987 5.79243 -0.018959 0.074965 0.141787 5.85917 3.49803 4.29720 -0.102299 -0.005987 0.026498 2.53777 5.05715 7.37233 -0.012020 -0.046397 0.032568 5.64117 6.56431 3.63904 0.203066 0.032746 -0.048266 3.41356 1.10259 6.49525 0.000768 -0.017993 -0.025522 2.05592 2.38887 4.88618 0.010636 0.000540 -0.004417 6.44264 2.69247 3.19539 0.021836 -0.023457 0.003335 6.82543 3.73737 5.40329 0.060355 -0.015582 0.033665 1.04804 5.04687 7.43934 -0.005975 0.023308 -0.012522 3.17238 5.39618 8.66742 -0.010530 -0.003409 0.022068 4.33790 7.21691 3.35502 -0.084029 0.095763 0.009579 6.61142 6.87615 2.54208 -0.084155 -0.005411 0.011117 6.22137 7.05912 4.92237 -0.059717 -0.009936 0.016468 2.63181 6.32172 5.46815 -0.079971 0.015827 -0.083125 ----------------------------------------------------------------------------------- total drift: 0.009748 -0.002173 -0.013285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4141241564 eV energy without entropy= -90.4377069393 energy(sigma->0) = -90.42198508 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.984 0.004 4.221 2 1.234 2.975 0.005 4.215 3 1.235 2.976 0.005 4.216 4 1.245 2.949 0.011 4.204 5 0.669 0.956 0.310 1.935 6 0.670 0.960 0.311 1.941 7 0.675 0.963 0.302 1.940 8 0.687 0.979 0.204 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 159.505 User time (sec): 158.661 System time (sec): 0.844 Elapsed time (sec): 159.635 Maximum memory used (kb): 897316. Average memory used (kb): N/A Minor page faults: 157076 Major page faults: 0 Voluntary context switches: 3394