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 07:59:24 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 0.456 0.268 0.489- 6 1.64 5 1.64 2 0.535 0.495 0.368- 6 1.64 8 1.65 3 0.303 0.353 0.697- 5 1.63 7 1.65 4 0.309 0.620 0.633- 18 0.96 7 1.66 5 0.323 0.240 0.582- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.584 0.350 0.430- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.255 0.505 0.739- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.565 0.657 0.362- 16 1.49 17 1.49 15 1.50 2 1.65 9 0.341 0.109 0.649- 5 1.48 10 0.207 0.239 0.489- 5 1.49 11 0.644 0.269 0.319- 6 1.49 12 0.683 0.375 0.539- 6 1.50 13 0.106 0.506 0.742- 7 1.49 14 0.317 0.538 0.869- 7 1.48 15 0.435 0.724 0.330- 8 1.50 16 0.665 0.686 0.255- 8 1.49 17 0.620 0.707 0.491- 8 1.49 18 0.262 0.632 0.549- 4 0.96 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) 0.455810380 0.267631050 0.489191750 0.535482700 0.494570240 0.367999140 0.303485740 0.352812270 0.697293270 0.309162020 0.619966620 0.632525450 0.323346320 0.239582900 0.581520290 0.584119070 0.350179990 0.429850380 0.254765690 0.504577220 0.738530800 0.564889680 0.657138630 0.361566860 0.341182340 0.108710670 0.648611190 0.206522270 0.239482620 0.489473210 0.643673370 0.268892890 0.319487020 0.683338720 0.375346190 0.539329890 0.106138150 0.506226100 0.741658300 0.316858190 0.537517040 0.868995120 0.434761670 0.724379080 0.329706000 0.664675670 0.685902840 0.254634450 0.619520920 0.707403440 0.491305180 0.262353270 0.632198290 0.549379350 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) 0.45581038 0.26763105 0.48919175 0.53548270 0.49457024 0.36799914 0.30348574 0.35281227 0.69729327 0.30916202 0.61996662 0.63252545 0.32334632 0.23958290 0.58152029 0.58411907 0.35017999 0.42985038 0.25476569 0.50457722 0.73853080 0.56488968 0.65713863 0.36156686 0.34118234 0.10871067 0.64861119 0.20652227 0.23948262 0.48947321 0.64367337 0.26889289 0.31948702 0.68333872 0.37534619 0.53932989 0.10613815 0.50622610 0.74165830 0.31685819 0.53751704 0.86899512 0.43476167 0.72437908 0.32970600 0.66467567 0.68590284 0.25463445 0.61952092 0.70740344 0.49130518 0.26235327 0.63219829 0.54937935 position of ions in cartesian coordinates (Angst): 4.55810380 2.67631050 4.89191750 5.35482700 4.94570240 3.67999140 3.03485740 3.52812270 6.97293270 3.09162020 6.19966620 6.32525450 3.23346320 2.39582900 5.81520290 5.84119070 3.50179990 4.29850380 2.54765690 5.04577220 7.38530800 5.64889680 6.57138630 3.61566860 3.41182340 1.08710670 6.48611190 2.06522270 2.39482620 4.89473210 6.43673370 2.68892890 3.19487020 6.83338720 3.75346190 5.39329890 1.06138150 5.06226100 7.41658300 3.16858190 5.37517040 8.68995120 4.34761670 7.24379080 3.29706000 6.64675670 6.85902840 2.54634450 6.19520920 7.07403440 4.91305180 2.62353270 6.32198290 5.49379350 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1341 Maximum index for augmentation-charges 4063 (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) : 0.3632733E+03 (-0.1432492E+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 = 842.81242532 -Hartree energ DENC = -2637.31336962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78177399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01185462 eigenvalues EBANDS = -274.74425018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.27325213 eV energy without entropy = 363.26139750 energy(sigma->0) = 363.26930058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3623045E+03 (-0.3520086E+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 = 842.81242532 -Hartree energ DENC = -2637.31336962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78177399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00218086 eigenvalues EBANDS = -637.03912339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.96870515 eV energy without entropy = 0.96652429 energy(sigma->0) = 0.96797820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9706865E+02 (-0.9675956E+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 = 842.81242532 -Hartree energ DENC = -2637.31336962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78177399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02211392 eigenvalues EBANDS = -734.12770851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.09994690 eV energy without entropy = -96.12206083 energy(sigma->0) = -96.10731821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4209467E+01 (-0.4199087E+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 = 842.81242532 -Hartree energ DENC = -2637.31336962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78177399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02610665 eigenvalues EBANDS = -738.34116865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30941431 eV energy without entropy = -100.33552096 energy(sigma->0) = -100.31811653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8179972E-01 (-0.8177391E-01) number of electron 50.0000013 magnetization augmentation part 2.6775795 magnetization Broyden mixing: rms(total) = 0.22245E+01 rms(broyden)= 0.22235E+01 rms(prec ) = 0.27372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2637.31336962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78177399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02580520 eigenvalues EBANDS = -738.42266692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39121403 eV energy without entropy = -100.41701923 energy(sigma->0) = -100.39981577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8674071E+01 (-0.3137902E+01) number of electron 50.0000014 magnetization augmentation part 2.1126422 magnetization Broyden mixing: rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 1.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2740.95808675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56602483 PAW double counting = 3104.92737286 -3043.34774969 entropy T*S EENTRO = 0.02495053 eigenvalues EBANDS = -631.37723104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71714274 eV energy without entropy = -91.74209327 energy(sigma->0) = -91.72545959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8373847E+00 (-0.1797329E+00) number of electron 50.0000015 magnetization augmentation part 2.0268461 magnetization Broyden mixing: rms(total) = 0.48402E+00 rms(broyden)= 0.48395E+00 rms(prec ) = 0.59197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.1338 1.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2767.29934210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66230563 PAW double counting = 4723.97983286 -4662.50910070 entropy T*S EENTRO = 0.02439993 eigenvalues EBANDS = -606.18543015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87975801 eV energy without entropy = -90.90415794 energy(sigma->0) = -90.88789132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3920091E+00 (-0.5567490E-01) number of electron 50.0000014 magnetization augmentation part 2.0486407 magnetization Broyden mixing: rms(total) = 0.16913E+00 rms(broyden)= 0.16911E+00 rms(prec ) = 0.23205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.1929 1.1020 1.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2782.65358703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92012638 PAW double counting = 5438.89876788 -5377.43377226 entropy T*S EENTRO = 0.02384372 eigenvalues EBANDS = -591.69070414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48774893 eV energy without entropy = -90.51159266 energy(sigma->0) = -90.49569684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9196721E-01 (-0.1322166E-01) number of electron 50.0000014 magnetization augmentation part 2.0523104 magnetization Broyden mixing: rms(total) = 0.43571E-01 rms(broyden)= 0.43550E-01 rms(prec ) = 0.88470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 2.3922 1.1069 1.1069 1.4930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2798.77382942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95318692 PAW double counting = 5741.21276604 -5679.80228936 entropy T*S EENTRO = 0.02325200 eigenvalues EBANDS = -576.45644443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39578173 eV energy without entropy = -90.41903373 energy(sigma->0) = -90.40353239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6563285E-02 (-0.4948877E-02) number of electron 50.0000014 magnetization augmentation part 2.0416203 magnetization Broyden mixing: rms(total) = 0.33887E-01 rms(broyden)= 0.33872E-01 rms(prec ) = 0.58292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 2.1973 2.1973 0.9288 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2807.43205720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32350473 PAW double counting = 5778.10579629 -5716.71049670 entropy T*S EENTRO = 0.02250732 eigenvalues EBANDS = -568.14604940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38921844 eV energy without entropy = -90.41172576 energy(sigma->0) = -90.39672088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4784164E-02 (-0.1029659E-02) number of electron 50.0000014 magnetization augmentation part 2.0466511 magnetization Broyden mixing: rms(total) = 0.12125E-01 rms(broyden)= 0.12117E-01 rms(prec ) = 0.33199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 2.6509 2.1463 1.0558 1.0558 1.1436 1.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2808.17326769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24649898 PAW double counting = 5717.48765935 -5656.05384214 entropy T*S EENTRO = 0.02263597 eigenvalues EBANDS = -567.37126359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39400261 eV energy without entropy = -90.41663857 energy(sigma->0) = -90.40154793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2753272E-02 (-0.4769606E-03) number of electron 50.0000014 magnetization augmentation part 2.0474200 magnetization Broyden mixing: rms(total) = 0.12134E-01 rms(broyden)= 0.12131E-01 rms(prec ) = 0.23554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5685 2.7397 2.7397 1.1980 1.1980 0.9731 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2811.14494620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34887168 PAW double counting = 5726.24662143 -5664.80730491 entropy T*S EENTRO = 0.02241393 eigenvalues EBANDS = -564.50998833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39675588 eV energy without entropy = -90.41916981 energy(sigma->0) = -90.40422719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.4143308E-02 (-0.1995860E-03) number of electron 50.0000014 magnetization augmentation part 2.0465468 magnetization Broyden mixing: rms(total) = 0.85695E-02 rms(broyden)= 0.85668E-02 rms(prec ) = 0.14693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6618 3.4266 2.3171 2.3171 0.9389 1.1100 1.1100 1.0374 1.0374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2812.41857253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34390383 PAW double counting = 5708.73655467 -5647.28970432 entropy T*S EENTRO = 0.02202561 eigenvalues EBANDS = -563.24268296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40089919 eV energy without entropy = -90.42292480 energy(sigma->0) = -90.40824106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3060114E-02 (-0.1052276E-03) number of electron 50.0000014 magnetization augmentation part 2.0451738 magnetization Broyden mixing: rms(total) = 0.55483E-02 rms(broyden)= 0.55469E-02 rms(prec ) = 0.87487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7531 4.4814 2.4720 2.4720 1.1746 1.1746 1.0875 0.9106 1.0025 1.0025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2813.73310434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38916693 PAW double counting = 5724.88317858 -5663.43723499 entropy T*S EENTRO = 0.02189316 eigenvalues EBANDS = -561.97543516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40395930 eV energy without entropy = -90.42585246 energy(sigma->0) = -90.41125702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2108028E-02 (-0.3550466E-04) number of electron 50.0000014 magnetization augmentation part 2.0449577 magnetization Broyden mixing: rms(total) = 0.29080E-02 rms(broyden)= 0.29069E-02 rms(prec ) = 0.49707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8790 5.7484 2.7186 2.1840 1.8635 1.0513 1.0513 1.1362 1.1362 0.9485 0.9523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2814.07130585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38854366 PAW double counting = 5719.99981010 -5658.55461694 entropy T*S EENTRO = 0.02190679 eigenvalues EBANDS = -561.63798162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40606733 eV energy without entropy = -90.42797412 energy(sigma->0) = -90.41336959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1449125E-02 (-0.2965654E-04) number of electron 50.0000014 magnetization augmentation part 2.0460453 magnetization Broyden mixing: rms(total) = 0.20740E-02 rms(broyden)= 0.20724E-02 rms(prec ) = 0.32198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9342 6.0251 3.0784 2.6052 1.6558 1.6558 1.0648 1.0648 1.1356 1.1356 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2813.97129629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37397669 PAW double counting = 5716.05684866 -5654.60966062 entropy T*S EENTRO = 0.02191711 eigenvalues EBANDS = -561.72687853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40751645 eV energy without entropy = -90.42943357 energy(sigma->0) = -90.41482216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.8176189E-03 (-0.1150122E-04) number of electron 50.0000014 magnetization augmentation part 2.0457799 magnetization Broyden mixing: rms(total) = 0.98099E-03 rms(broyden)= 0.98054E-03 rms(prec ) = 0.13770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9864 6.4998 3.5017 2.5989 2.2843 1.7671 1.0628 1.0628 1.1288 1.1288 0.9878 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2814.05751433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37658221 PAW double counting = 5719.57193140 -5658.12587685 entropy T*S EENTRO = 0.02186140 eigenvalues EBANDS = -561.64289443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40833407 eV energy without entropy = -90.43019547 energy(sigma->0) = -90.41562120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2620569E-03 (-0.5826513E-05) number of electron 50.0000014 magnetization augmentation part 2.0455526 magnetization Broyden mixing: rms(total) = 0.10037E-02 rms(broyden)= 0.10032E-02 rms(prec ) = 0.12852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9721 7.1057 3.8385 2.5764 2.2038 1.4817 1.0754 1.0754 1.1543 1.1543 0.9446 0.9695 1.0290 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2814.01559333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37369124 PAW double counting = 5719.61645209 -5658.17047863 entropy T*S EENTRO = 0.02183544 eigenvalues EBANDS = -561.68207945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40859613 eV energy without entropy = -90.43043157 energy(sigma->0) = -90.41587461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3560273E-04 (-0.5185584E-06) number of electron 50.0000014 magnetization augmentation part 2.0456048 magnetization Broyden mixing: rms(total) = 0.45558E-03 rms(broyden)= 0.45549E-03 rms(prec ) = 0.63393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9864 7.2240 4.0542 2.5171 2.2717 1.6153 1.6153 1.0713 1.0713 1.1311 1.1311 1.2588 0.9211 0.9211 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2814.00567395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37313258 PAW double counting = 5719.20372949 -5657.75762640 entropy T*S EENTRO = 0.02184858 eigenvalues EBANDS = -561.69161855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40863173 eV energy without entropy = -90.43048032 energy(sigma->0) = -90.41591459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.6840909E-04 (-0.2398424E-05) number of electron 50.0000014 magnetization augmentation part 2.0458312 magnetization Broyden mixing: rms(total) = 0.66770E-03 rms(broyden)= 0.66708E-03 rms(prec ) = 0.85460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0171 7.6298 4.5867 2.7927 2.4936 1.9534 1.1021 1.1021 1.1852 1.1852 1.1476 1.1476 1.1848 0.9013 0.9013 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2813.98423100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37208859 PAW double counting = 5718.54610229 -5657.09972547 entropy T*S EENTRO = 0.02186820 eigenvalues EBANDS = -561.71237927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40870014 eV energy without entropy = -90.43056834 energy(sigma->0) = -90.41598954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1771244E-04 (-0.3857588E-06) number of electron 50.0000014 magnetization augmentation part 2.0457545 magnetization Broyden mixing: rms(total) = 0.29919E-03 rms(broyden)= 0.29914E-03 rms(prec ) = 0.38189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9782 7.7603 4.7078 2.7821 2.4613 2.1443 1.5590 1.0928 1.0928 1.0242 1.0242 1.1308 1.1308 0.9762 0.9762 0.8946 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2813.99634388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37300831 PAW double counting = 5719.06436742 -5657.61826786 entropy T*S EENTRO = 0.02185396 eigenvalues EBANDS = -561.70091233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40871785 eV energy without entropy = -90.43057182 energy(sigma->0) = -90.41600251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.4878476E-05 (-0.2617991E-06) number of electron 50.0000014 magnetization augmentation part 2.0457545 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.81242532 -Hartree energ DENC = -2813.99687708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37303988 PAW double counting = 5719.06887472 -5657.62277573 entropy T*S EENTRO = 0.02184865 eigenvalues EBANDS = -561.70040969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40872273 eV energy without entropy = -90.43057139 energy(sigma->0) = -90.41600562 -------------------------------------------------------------------------------------------------------- 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 -79.6805 2 -79.5980 3 -79.6533 4 -79.6523 5 -93.0680 6 -93.1053 7 -92.9888 8 -92.7196 9 -39.6300 10 -39.6139 11 -39.5809 12 -39.5947 13 -39.5952 14 -39.6555 15 -39.7001 16 -39.6444 17 -39.6092 18 -44.1067 E-fermi : -5.7634 XC(G=0): -2.6724 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2319 2.00000 2 -23.9771 2.00000 3 -23.6362 2.00000 4 -23.3195 2.00000 5 -14.1112 2.00000 6 -13.3654 2.00000 7 -12.5600 2.00000 8 -11.6168 2.00000 9 -10.4606 2.00000 10 -9.8105 2.00000 11 -9.4324 2.00000 12 -9.1296 2.00000 13 -9.0006 2.00000 14 -8.7250 2.00000 15 -8.2870 2.00000 16 -8.0773 2.00000 17 -7.8795 2.00000 18 -7.6523 2.00000 19 -7.2403 2.00000 20 -6.7777 2.00000 21 -6.6941 2.00000 22 -6.4330 2.00002 23 -6.4135 2.00004 24 -6.0909 2.04269 25 -5.9134 1.95220 26 -0.1135 0.00000 27 0.1691 0.00000 28 0.6014 0.00000 29 0.6709 0.00000 30 0.6871 0.00000 31 1.0963 0.00000 32 1.4870 0.00000 33 1.5538 0.00000 34 1.6490 0.00000 35 1.6788 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2323 2.00000 2 -23.9776 2.00000 3 -23.6366 2.00000 4 -23.3200 2.00000 5 -14.1115 2.00000 6 -13.3658 2.00000 7 -12.5604 2.00000 8 -11.6174 2.00000 9 -10.4596 2.00000 10 -9.8116 2.00000 11 -9.4343 2.00000 12 -9.1290 2.00000 13 -9.0004 2.00000 14 -8.7260 2.00000 15 -8.2877 2.00000 16 -8.0776 2.00000 17 -7.8802 2.00000 18 -7.6525 2.00000 19 -7.2415 2.00000 20 -6.7792 2.00000 21 -6.6951 2.00000 22 -6.4356 2.00002 23 -6.4144 2.00004 24 -6.0851 2.04536 25 -5.9201 1.97137 26 0.0057 0.00000 27 0.2679 0.00000 28 0.5226 0.00000 29 0.6210 0.00000 30 0.7472 0.00000 31 0.9512 0.00000 32 1.2065 0.00000 33 1.4765 0.00000 34 1.6784 0.00000 35 1.7907 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 ----------------------------------------------------------------------------------------------- -.339E+02 0.150E+03 0.562E+02 0.344E+02 -.161E+03 -.628E+02 -.417E+00 0.112E+02 0.660E+01 0.186E-03 -.143E-03 0.331E-04 -.167E+02 -.420E+02 0.126E+03 0.143E+01 0.385E+02 -.137E+03 0.153E+02 0.350E+01 0.110E+02 0.455E-03 0.179E-03 0.341E-03 0.459E+02 0.800E+02 -.151E+03 -.402E+02 -.866E+02 0.166E+03 -.564E+01 0.680E+01 -.153E+02 -.305E-03 -.133E-03 0.392E-03 -.300E+01 -.178E+03 -.211E+02 0.336E+02 0.195E+03 0.365E+02 -.303E+02 -.176E+02 -.150E+02 0.412E-04 0.687E-03 0.267E-03 0.933E+02 0.146E+03 0.515E+01 -.958E+02 -.148E+03 -.553E+01 0.261E+01 0.255E+01 0.179E+00 -.260E-03 0.580E-04 0.443E-03 -.155E+03 0.663E+02 0.294E+02 0.158E+03 -.670E+02 -.294E+02 -.385E+01 0.743E+00 -.500E-01 0.385E-03 -.294E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4087227313 eV energy without entropy= -90.4305713860 energy(sigma->0) = -90.41600562 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.983 0.004 4.220 2 1.234 2.970 0.005 4.209 3 1.236 2.979 0.005 4.219 4 1.245 2.949 0.011 4.204 5 0.671 0.962 0.315 1.948 6 0.668 0.952 0.307 1.927 7 0.675 0.960 0.298 1.933 8 0.687 0.974 0.200 1.861 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.522 User time (sec): 158.774 System time (sec): 0.748 Elapsed time (sec): 159.662 Maximum memory used (kb): 888544. Average memory used (kb): N/A Minor page faults: 157681 Major page faults: 0 Voluntary context switches: 2323