vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:25:10 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 0.472 0.215 0.494- 5 1.64 6 1.64 2 0.570 0.451 0.404- 6 1.64 8 1.64 3 0.322 0.350 0.676- 7 1.64 5 1.65 4 0.376 0.580 0.543- 8 1.64 7 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.296 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.673- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.334 0.097 0.672- 5 1.48 10 0.219 0.211 0.486- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.706 0.297 0.556- 6 1.49 13 0.156 0.543 0.659- 7 1.49 14 0.358 0.567 0.798- 7 1.49 15 0.316 0.914 0.432- 18 0.75 16 0.475 0.673 0.331- 8 1.48 17 0.615 0.667 0.534- 8 1.49 18 0.281 0.858 0.468- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472240900 0.215030420 0.493992720 0.570118400 0.451225980 0.404439410 0.322440160 0.349695030 0.676020800 0.375641770 0.579559320 0.542738760 0.333455180 0.214989700 0.581661340 0.606429460 0.296478820 0.445300390 0.300386140 0.512565630 0.672796760 0.511740410 0.597296680 0.452352900 0.334193300 0.096861110 0.671580240 0.218956620 0.211014810 0.486338250 0.659032000 0.228524950 0.324327320 0.705760440 0.296890550 0.556492790 0.155687040 0.543228920 0.659496300 0.357945900 0.567358770 0.798351840 0.315993050 0.914083570 0.432473760 0.474820640 0.673074450 0.330948260 0.614635950 0.666577840 0.534204110 0.280608780 0.858061400 0.467541680 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) 0.47224090 0.21503042 0.49399272 0.57011840 0.45122598 0.40443941 0.32244016 0.34969503 0.67602080 0.37564177 0.57955932 0.54273876 0.33345518 0.21498970 0.58166134 0.60642946 0.29647882 0.44530039 0.30038614 0.51256563 0.67279676 0.51174041 0.59729668 0.45235290 0.33419330 0.09686111 0.67158024 0.21895662 0.21101481 0.48633825 0.65903200 0.22852495 0.32432732 0.70576044 0.29689055 0.55649279 0.15568704 0.54322892 0.65949630 0.35794590 0.56735877 0.79835184 0.31599305 0.91408357 0.43247376 0.47482064 0.67307445 0.33094826 0.61463595 0.66657784 0.53420411 0.28060878 0.85806140 0.46754168 position of ions in cartesian coordinates (Angst): 4.72240900 2.15030420 4.93992720 5.70118400 4.51225980 4.04439410 3.22440160 3.49695030 6.76020800 3.75641770 5.79559320 5.42738760 3.33455180 2.14989700 5.81661340 6.06429460 2.96478820 4.45300390 3.00386140 5.12565630 6.72796760 5.11740410 5.97296680 4.52352900 3.34193300 0.96861110 6.71580240 2.18956620 2.11014810 4.86338250 6.59032000 2.28524950 3.24327320 7.05760440 2.96890550 5.56492790 1.55687040 5.43228920 6.59496300 3.57945900 5.67358770 7.98351840 3.15993050 9.14083570 4.32473760 4.74820640 6.73074450 3.30948260 6.14635950 6.66577840 5.34204110 2.80608780 8.58061400 4.67541680 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3741388E+03 (-0.1428218E+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 = 1066.92147727 -Hartree energ DENC = -2858.19814563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05691386 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02025652 eigenvalues EBANDS = -267.38647727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.13884276 eV energy without entropy = 374.11858623 energy(sigma->0) = 374.13209058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708440E+03 (-0.3582310E+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 = 1066.92147727 -Hartree energ DENC = -2858.19814563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05691386 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147030 eigenvalues EBANDS = -638.21168625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29484755 eV energy without entropy = 3.29337725 energy(sigma->0) = 3.29435745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000495E+03 (-0.9971954E+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 = 1066.92147727 -Hartree energ DENC = -2858.19814563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05691386 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01451437 eigenvalues EBANDS = -738.27425446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75467659 eV energy without entropy = -96.76919096 energy(sigma->0) = -96.75951471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4529120E+01 (-0.4518458E+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 = 1066.92147727 -Hartree energ DENC = -2858.19814563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05691386 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01803128 eigenvalues EBANDS = -742.80689115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28379637 eV energy without entropy = -101.30182765 energy(sigma->0) = -101.28980680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8863193E-01 (-0.8859222E-01) number of electron 49.9999923 magnetization augmentation part 2.7017630 magnetization Broyden mixing: rms(total) = 0.22718E+01 rms(broyden)= 0.22709E+01 rms(prec ) = 0.27756E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -2858.19814563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05691386 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01767266 eigenvalues EBANDS = -742.89516446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37242831 eV energy without entropy = -101.39010096 energy(sigma->0) = -101.37831919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8686127E+01 (-0.3097540E+01) number of electron 49.9999933 magnetization augmentation part 2.1326418 magnetization Broyden mixing: rms(total) = 0.11917E+01 rms(broyden)= 0.11914E+01 rms(prec ) = 0.13244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -2960.28930355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90697770 PAW double counting = 3157.90670257 -3096.30233527 entropy T*S EENTRO = 0.01790912 eigenvalues EBANDS = -637.48288008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68630104 eV energy without entropy = -92.70421016 energy(sigma->0) = -92.69227075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8746807E+00 (-0.1718908E+00) number of electron 49.9999934 magnetization augmentation part 2.0470979 magnetization Broyden mixing: rms(total) = 0.47970E+00 rms(broyden)= 0.47964E+00 rms(prec ) = 0.58344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.1126 1.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -2986.66431111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09433867 PAW double counting = 4876.74901936 -4815.27051673 entropy T*S EENTRO = 0.01561744 eigenvalues EBANDS = -612.29239641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81162032 eV energy without entropy = -91.82723776 energy(sigma->0) = -91.81682613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3769353E+00 (-0.5471350E-01) number of electron 49.9999934 magnetization augmentation part 2.0657423 magnetization Broyden mixing: rms(total) = 0.16223E+00 rms(broyden)= 0.16222E+00 rms(prec ) = 0.22103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1932 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3002.33296508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40585291 PAW double counting = 5650.28455821 -5588.81947299 entropy T*S EENTRO = 0.01421954 eigenvalues EBANDS = -597.54350603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43468498 eV energy without entropy = -91.44890452 energy(sigma->0) = -91.43942483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8078464E-01 (-0.1316141E-01) number of electron 49.9999934 magnetization augmentation part 2.0679869 magnetization Broyden mixing: rms(total) = 0.42302E-01 rms(broyden)= 0.42282E-01 rms(prec ) = 0.85010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5763 2.4315 1.0967 1.0967 1.6802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3018.02617340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40852821 PAW double counting = 5950.00598466 -5888.59406305 entropy T*S EENTRO = 0.01420381 eigenvalues EBANDS = -582.71900905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35390034 eV energy without entropy = -91.36810415 energy(sigma->0) = -91.35863495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8165388E-02 (-0.4430995E-02) number of electron 49.9999935 magnetization augmentation part 2.0573583 magnetization Broyden mixing: rms(total) = 0.30027E-01 rms(broyden)= 0.30015E-01 rms(prec ) = 0.52848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6432 2.4766 2.4766 0.9467 1.1581 1.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3027.84166731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79463003 PAW double counting = 5962.28567785 -5900.88889739 entropy T*S EENTRO = 0.01457331 eigenvalues EBANDS = -573.26667990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34573495 eV energy without entropy = -91.36030827 energy(sigma->0) = -91.35059272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4435481E-02 (-0.1212012E-02) number of electron 49.9999935 magnetization augmentation part 2.0643614 magnetization Broyden mixing: rms(total) = 0.13476E-01 rms(broyden)= 0.13467E-01 rms(prec ) = 0.29260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6597 2.8014 1.9460 1.9460 0.9478 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3029.06908225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70585684 PAW double counting = 5884.60637583 -5823.16358612 entropy T*S EENTRO = 0.01450436 eigenvalues EBANDS = -572.00086757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35017043 eV energy without entropy = -91.36467480 energy(sigma->0) = -91.35500522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3205984E-02 (-0.2879389E-03) number of electron 49.9999935 magnetization augmentation part 2.0649543 magnetization Broyden mixing: rms(total) = 0.11036E-01 rms(broyden)= 0.11035E-01 rms(prec ) = 0.19129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7612 3.5138 2.5158 2.0424 1.1484 1.1484 0.9796 0.9796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3032.07052212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80337276 PAW double counting = 5900.37630378 -5838.92988426 entropy T*S EENTRO = 0.01447239 eigenvalues EBANDS = -569.10374743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35337642 eV energy without entropy = -91.36784881 energy(sigma->0) = -91.35820055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.3476751E-02 (-0.1404665E-03) number of electron 49.9999935 magnetization augmentation part 2.0625728 magnetization Broyden mixing: rms(total) = 0.40873E-02 rms(broyden)= 0.40842E-02 rms(prec ) = 0.86862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 4.3792 2.5529 2.1666 1.3982 0.9485 1.0490 1.1620 1.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3033.65263489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81947320 PAW double counting = 5901.06914380 -5839.62394663 entropy T*S EENTRO = 0.01452634 eigenvalues EBANDS = -567.54004346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35685317 eV energy without entropy = -91.37137951 energy(sigma->0) = -91.36169528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3266411E-02 (-0.5948936E-04) number of electron 49.9999935 magnetization augmentation part 2.0621099 magnetization Broyden mixing: rms(total) = 0.35416E-02 rms(broyden)= 0.35395E-02 rms(prec ) = 0.56767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9033 5.4149 2.6679 2.2608 1.4906 0.9288 1.1105 1.1105 1.0731 1.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.25840649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82416886 PAW double counting = 5906.13274768 -5844.68845813 entropy T*S EENTRO = 0.01455351 eigenvalues EBANDS = -566.94135346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36011958 eV energy without entropy = -91.37467309 energy(sigma->0) = -91.36497075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1391321E-02 (-0.1336446E-04) number of electron 49.9999935 magnetization augmentation part 2.0617748 magnetization Broyden mixing: rms(total) = 0.31421E-02 rms(broyden)= 0.31417E-02 rms(prec ) = 0.45587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0046 6.3218 2.8517 2.3434 1.9985 1.1974 1.1974 0.9486 0.9486 1.1194 1.1194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.42516236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82719823 PAW double counting = 5906.66947172 -5845.22647973 entropy T*S EENTRO = 0.01454018 eigenvalues EBANDS = -566.77770742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36151090 eV energy without entropy = -91.37605108 energy(sigma->0) = -91.36635763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1431103E-02 (-0.3251954E-04) number of electron 49.9999935 magnetization augmentation part 2.0629025 magnetization Broyden mixing: rms(total) = 0.18729E-02 rms(broyden)= 0.18707E-02 rms(prec ) = 0.26062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0256 6.8520 3.2406 2.5543 1.9912 1.1589 1.1589 1.2337 0.9479 0.9479 1.0980 1.0980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.30365032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81419047 PAW double counting = 5901.01248579 -5839.56706827 entropy T*S EENTRO = 0.01451807 eigenvalues EBANDS = -566.89004620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36294200 eV energy without entropy = -91.37746007 energy(sigma->0) = -91.36778136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3464410E-03 (-0.7004721E-05) number of electron 49.9999935 magnetization augmentation part 2.0628472 magnetization Broyden mixing: rms(total) = 0.11630E-02 rms(broyden)= 0.11624E-02 rms(prec ) = 0.15479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0309 7.0154 3.5531 2.6656 2.2433 1.7055 1.0996 1.0996 1.1114 1.1114 0.9114 0.9272 0.9272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.33023287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81533917 PAW double counting = 5902.35495072 -5840.91011304 entropy T*S EENTRO = 0.01453360 eigenvalues EBANDS = -566.86439449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36328844 eV energy without entropy = -91.37782205 energy(sigma->0) = -91.36813298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2475260E-03 (-0.3744663E-05) number of electron 49.9999935 magnetization augmentation part 2.0627675 magnetization Broyden mixing: rms(total) = 0.92672E-03 rms(broyden)= 0.92650E-03 rms(prec ) = 0.11469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0655 7.3031 4.2487 2.6741 2.4843 1.8704 1.1666 1.1666 1.0994 1.0994 0.9300 0.8921 0.9582 0.9582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.29011954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81359506 PAW double counting = 5901.73638052 -5840.29135749 entropy T*S EENTRO = 0.01453448 eigenvalues EBANDS = -566.90319747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36353597 eV energy without entropy = -91.37807045 energy(sigma->0) = -91.36838080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5949239E-04 (-0.9525116E-06) number of electron 49.9999935 magnetization augmentation part 2.0625877 magnetization Broyden mixing: rms(total) = 0.35778E-03 rms(broyden)= 0.35754E-03 rms(prec ) = 0.48277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0533 7.6023 4.4329 2.7694 2.4234 1.8757 1.0302 1.0302 1.1792 1.1792 1.1302 1.1302 0.9952 0.9952 0.9725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.29819903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81440954 PAW double counting = 5902.68184559 -5841.23717727 entropy T*S EENTRO = 0.01453357 eigenvalues EBANDS = -566.89563633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36359546 eV energy without entropy = -91.37812904 energy(sigma->0) = -91.36843999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2804230E-04 (-0.7499602E-06) number of electron 49.9999935 magnetization augmentation part 2.0625952 magnetization Broyden mixing: rms(total) = 0.23214E-03 rms(broyden)= 0.23174E-03 rms(prec ) = 0.31194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0172 7.7656 4.5507 2.6234 2.6234 1.8628 1.0028 1.0028 1.3499 1.1948 1.1948 1.1769 1.1769 0.9174 0.9174 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.29770444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81448416 PAW double counting = 5902.72574421 -5841.28108962 entropy T*S EENTRO = 0.01452988 eigenvalues EBANDS = -566.89621616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36362351 eV energy without entropy = -91.37815339 energy(sigma->0) = -91.36846680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1131442E-04 (-0.1934833E-06) number of electron 49.9999935 magnetization augmentation part 2.0625819 magnetization Broyden mixing: rms(total) = 0.23750E-03 rms(broyden)= 0.23747E-03 rms(prec ) = 0.30522E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0238 7.9112 4.6808 2.7326 2.6514 1.8889 1.8889 1.0760 1.0760 1.2116 1.2116 1.1221 1.1221 0.9359 0.9359 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.29912478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81455588 PAW double counting = 5902.79575111 -5841.35116337 entropy T*S EENTRO = 0.01453048 eigenvalues EBANDS = -566.89481261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36363482 eV energy without entropy = -91.37816530 energy(sigma->0) = -91.36847831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.6213482E-05 (-0.1015408E-06) number of electron 49.9999935 magnetization augmentation part 2.0625819 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.92147727 -Hartree energ DENC = -3034.29846266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81451544 PAW double counting = 5902.82303845 -5841.37844352 entropy T*S EENTRO = 0.01453167 eigenvalues EBANDS = -566.89544888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36364103 eV energy without entropy = -91.37817270 energy(sigma->0) = -91.36848492 -------------------------------------------------------------------------------------------------------- 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 -79.6991 2 -79.7225 3 -79.7328 4 -79.7365 5 -93.1430 6 -93.1407 7 -93.1646 8 -93.1458 9 -39.6735 10 -39.6421 11 -39.6824 12 -39.6428 13 -39.7025 14 -39.7086 15 -40.4264 16 -39.7176 17 -39.6862 18 -40.4296 E-fermi : -5.7161 XC(G=0): -2.6014 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3192 2.00000 2 -23.8041 2.00000 3 -23.7887 2.00000 4 -23.2499 2.00000 5 -14.3074 2.00000 6 -13.0992 2.00000 7 -13.0409 2.00000 8 -11.0816 2.00000 9 -10.2755 2.00000 10 -9.6491 2.00000 11 -9.3664 2.00000 12 -9.1876 2.00000 13 -9.1320 2.00000 14 -9.0686 2.00000 15 -8.7977 2.00000 16 -8.5294 2.00000 17 -8.1395 2.00000 18 -7.6683 2.00000 19 -7.6194 2.00000 20 -7.1883 2.00000 21 -6.9947 2.00000 22 -6.8640 2.00000 23 -6.2139 2.00244 24 -6.1696 2.00614 25 -5.8783 1.98562 26 0.1720 0.00000 27 0.3945 0.00000 28 0.5244 0.00000 29 0.5714 0.00000 30 0.7530 0.00000 31 1.3001 0.00000 32 1.4090 0.00000 33 1.4997 0.00000 34 1.5820 0.00000 35 1.7780 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3197 2.00000 2 -23.8045 2.00000 3 -23.7892 2.00000 4 -23.2505 2.00000 5 -14.3077 2.00000 6 -13.0997 2.00000 7 -13.0411 2.00000 8 -11.0821 2.00000 9 -10.2739 2.00000 10 -9.6514 2.00000 11 -9.3661 2.00000 12 -9.1888 2.00000 13 -9.1326 2.00000 14 -9.0690 2.00000 15 -8.7980 2.00000 16 -8.5298 2.00000 17 -8.1402 2.00000 18 -7.6688 2.00000 19 -7.6205 2.00000 20 -7.1895 2.00000 21 -6.9953 2.00000 22 -6.8650 2.00000 23 -6.2110 2.00260 24 -6.1699 2.00610 25 -5.8855 2.00224 26 0.2988 0.00000 27 0.3424 0.00000 28 0.5561 0.00000 29 0.6868 0.00000 30 0.7370 0.00000 31 0.9647 0.00000 32 1.4065 0.00000 33 1.5576 0.00000 34 1.6798 0.00000 35 1.6969 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.347E+02 0.183E+03 0.580E+02 0.357E+02 -.199E+03 -.658E+02 -.966E+00 0.159E+02 0.784E+01 0.150E-04 0.228E-05 0.844E-04 -.128E+03 -.448E+02 0.160E+03 0.132E+03 0.467E+02 -.178E+03 -.413E+01 -.178E+01 0.177E+02 0.105E-03 0.158E-03 -.389E-03 0.832E+02 0.577E+02 -.187E+03 -.810E+02 -.636E+02 0.206E+03 -.222E+01 0.581E+01 -.191E+02 -.721E-04 -.532E-04 0.526E-03 0.884E+02 -.157E+03 0.157E+02 -.101E+03 0.167E+03 -.236E+02 0.121E+02 -.969E+01 0.794E+01 -.392E-05 0.195E-03 0.360E-04 0.114E+03 0.138E+03 -.185E+02 -.116E+03 -.141E+03 0.183E+02 0.253E+01 0.248E+01 0.258E+00 -.209E-03 0.164E-03 0.368E-03 -.166E+03 0.809E+02 0.405E+02 0.169E+03 -.822E+02 -.405E+02 -.333E+01 0.116E+01 -.519E-02 0.106E-03 0.416E-03 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2.14990 5.81661 -0.047047 0.005652 0.022836 6.06429 2.96479 4.45300 -0.015232 -0.096066 0.017688 3.00386 5.12566 6.72797 0.025813 0.051122 -0.072810 5.11740 5.97297 4.52353 -0.021408 -0.106532 0.056214 3.34193 0.96861 6.71580 0.013796 0.023574 0.016769 2.18957 2.11015 4.86338 0.000805 0.008441 0.013505 6.59032 2.28525 3.24327 -0.000273 0.004302 -0.004584 7.05760 2.96891 5.56493 -0.000062 0.010588 -0.003029 1.55687 5.43229 6.59496 -0.033724 0.005520 0.005973 3.57946 5.67359 7.98352 0.011920 0.007199 0.017949 3.15993 9.14084 4.32474 0.021432 0.045217 -0.038823 4.74821 6.73074 3.30948 0.010247 0.050494 -0.081196 6.14636 6.66578 5.34204 0.068512 0.037994 0.013812 2.80609 8.58061 4.67542 -0.025460 -0.033614 0.023638 ----------------------------------------------------------------------------------- total drift: -0.017633 -0.013275 0.019252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3636410332 eV energy without entropy= -91.3781727040 energy(sigma->0) = -91.36848492 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.216 2 1.236 2.975 0.005 4.216 3 1.237 2.970 0.005 4.212 4 1.235 2.975 0.005 4.215 5 0.672 0.955 0.305 1.932 6 0.671 0.956 0.307 1.935 7 0.673 0.957 0.306 1.935 8 0.673 0.958 0.307 1.937 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 155.478 User time (sec): 154.554 System time (sec): 0.924 Elapsed time (sec): 155.659 Maximum memory used (kb): 894532. Average memory used (kb): N/A Minor page faults: 177617 Major page faults: 0 Voluntary context switches: 4001