vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:05:55 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 0.468 0.241 0.472- 5 1.64 6 1.64 2 0.552 0.476 0.369- 6 1.64 8 1.65 3 0.334 0.379 0.658- 5 1.64 7 1.65 4 0.270 0.644 0.621- 18 0.97 7 1.65 5 0.328 0.250 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.332 0.431- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.267 0.515 0.724- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.530 0.639 0.373- 15 1.48 16 1.50 17 1.50 2 1.65 9 0.318 0.125 0.640- 5 1.49 10 0.214 0.261 0.464- 5 1.49 11 0.672 0.253 0.329- 6 1.48 12 0.684 0.352 0.552- 6 1.49 13 0.123 0.492 0.745- 7 1.48 14 0.341 0.538 0.851- 7 1.49 15 0.388 0.674 0.345- 8 1.48 16 0.617 0.705 0.270- 8 1.50 17 0.562 0.689 0.511- 8 1.50 18 0.344 0.707 0.618- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467628010 0.241497320 0.472181810 0.551607740 0.475518690 0.368638770 0.333731660 0.379381740 0.658453870 0.269775250 0.644387040 0.620960770 0.328489310 0.249679620 0.558787780 0.598808990 0.331702510 0.431068930 0.267047080 0.515055440 0.723838650 0.529731510 0.639106180 0.373020210 0.318452330 0.125077850 0.639552590 0.214307410 0.260562480 0.463948610 0.672431040 0.253119270 0.328969880 0.683905820 0.351627220 0.551683460 0.122648180 0.492210200 0.745329900 0.341263510 0.538300370 0.850779030 0.388345640 0.674329580 0.344736890 0.616533550 0.704770130 0.269970640 0.561661770 0.688846350 0.511311460 0.343717330 0.707345950 0.617824740 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) 0.46762801 0.24149732 0.47218181 0.55160774 0.47551869 0.36863877 0.33373166 0.37938174 0.65845387 0.26977525 0.64438704 0.62096077 0.32848931 0.24967962 0.55878778 0.59880899 0.33170251 0.43106893 0.26704708 0.51505544 0.72383865 0.52973151 0.63910618 0.37302021 0.31845233 0.12507785 0.63955259 0.21430741 0.26056248 0.46394861 0.67243104 0.25311927 0.32896988 0.68390582 0.35162722 0.55168346 0.12264818 0.49221020 0.74532990 0.34126351 0.53830037 0.85077903 0.38834564 0.67432958 0.34473689 0.61653355 0.70477013 0.26997064 0.56166177 0.68884635 0.51131146 0.34371733 0.70734595 0.61782474 position of ions in cartesian coordinates (Angst): 4.67628010 2.41497320 4.72181810 5.51607740 4.75518690 3.68638770 3.33731660 3.79381740 6.58453870 2.69775250 6.44387040 6.20960770 3.28489310 2.49679620 5.58787780 5.98808990 3.31702510 4.31068930 2.67047080 5.15055440 7.23838650 5.29731510 6.39106180 3.73020210 3.18452330 1.25077850 6.39552590 2.14307410 2.60562480 4.63948610 6.72431040 2.53119270 3.28969880 6.83905820 3.51627220 5.51683460 1.22648180 4.92210200 7.45329900 3.41263510 5.38300370 8.50779030 3.88345640 6.74329580 3.44736890 6.16533550 7.04770130 2.69970640 5.61661770 6.88846350 5.11311460 3.43717330 7.07345950 6.17824740 -------------------------------------------------------------------------------------------------------- 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 1346 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 : 624 total energy-change (2. order) : 0.3664966E+03 (-0.1429730E+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 = 875.55615032 -Hartree energ DENC = -2670.13997462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86353135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00336031 eigenvalues EBANDS = -271.50458601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.49657873 eV energy without entropy = 366.49993903 energy(sigma->0) = 366.49769883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3634100E+03 (-0.3500736E+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 = 875.55615032 -Hartree energ DENC = -2670.13997462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86353135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00221626 eigenvalues EBANDS = -634.92021019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.08653111 eV energy without entropy = 3.08431486 energy(sigma->0) = 3.08579236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9868087E+02 (-0.9833253E+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 = 875.55615032 -Hartree energ DENC = -2670.13997462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86353135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02071650 eigenvalues EBANDS = -733.61958012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59433858 eV energy without entropy = -95.61505508 energy(sigma->0) = -95.60124408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4582120E+01 (-0.4572143E+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 = 875.55615032 -Hartree energ DENC = -2670.13997462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86353135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02627019 eigenvalues EBANDS = -738.20725390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17645867 eV energy without entropy = -100.20272886 energy(sigma->0) = -100.18521540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9261999E-01 (-0.9256405E-01) number of electron 50.0000090 magnetization augmentation part 2.6738625 magnetization Broyden mixing: rms(total) = 0.22221E+01 rms(broyden)= 0.22211E+01 rms(prec ) = 0.27323E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2670.13997462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86353135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02583228 eigenvalues EBANDS = -738.29943598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26907866 eV energy without entropy = -100.29491094 energy(sigma->0) = -100.27768942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8615468E+01 (-0.3103125E+01) number of electron 50.0000076 magnetization augmentation part 2.1110307 magnetization Broyden mixing: rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01 rms(prec ) = 0.13017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 1.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2773.03833825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61959422 PAW double counting = 3105.06489421 -3043.48055130 entropy T*S EENTRO = 0.01799370 eigenvalues EBANDS = -632.02850461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65361053 eV energy without entropy = -91.67160422 energy(sigma->0) = -91.65960842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8174873E+00 (-0.1834654E+00) number of electron 50.0000075 magnetization augmentation part 2.0239758 magnetization Broyden mixing: rms(total) = 0.48300E+00 rms(broyden)= 0.48293E+00 rms(prec ) = 0.58959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 1.1408 1.3834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2799.14132011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70425916 PAW double counting = 4729.04250291 -4667.57106210 entropy T*S EENTRO = 0.01669692 eigenvalues EBANDS = -607.07850152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83612323 eV energy without entropy = -90.85282015 energy(sigma->0) = -90.84168887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3815113E+00 (-0.5638498E-01) number of electron 50.0000075 magnetization augmentation part 2.0472808 magnetization Broyden mixing: rms(total) = 0.16790E+00 rms(broyden)= 0.16789E+00 rms(prec ) = 0.22877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2064 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2814.11615625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94108054 PAW double counting = 5440.67013352 -5379.20146038 entropy T*S EENTRO = 0.01609203 eigenvalues EBANDS = -592.95560293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45461195 eV energy without entropy = -90.47070398 energy(sigma->0) = -90.45997596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8598338E-01 (-0.1372720E-01) number of electron 50.0000075 magnetization augmentation part 2.0504038 magnetization Broyden mixing: rms(total) = 0.42897E-01 rms(broyden)= 0.42874E-01 rms(prec ) = 0.85424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 2.3631 1.1072 1.1072 1.4652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2830.23373742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97695301 PAW double counting = 5749.73294117 -5688.32083543 entropy T*S EENTRO = 0.01590637 eigenvalues EBANDS = -577.73115779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36862856 eV energy without entropy = -90.38453494 energy(sigma->0) = -90.37393069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.5840773E-02 (-0.4379567E-02) number of electron 50.0000075 magnetization augmentation part 2.0398138 magnetization Broyden mixing: rms(total) = 0.31138E-01 rms(broyden)= 0.31126E-01 rms(prec ) = 0.53826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 2.2834 2.2834 0.9029 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2838.78837982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33448611 PAW double counting = 5784.21469331 -5722.81628001 entropy T*S EENTRO = 0.01568664 eigenvalues EBANDS = -569.51429553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36278779 eV energy without entropy = -90.37847443 energy(sigma->0) = -90.36801667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3806631E-02 (-0.6475023E-03) number of electron 50.0000075 magnetization augmentation part 2.0416449 magnetization Broyden mixing: rms(total) = 0.14646E-01 rms(broyden)= 0.14645E-01 rms(prec ) = 0.32951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 2.6654 1.9791 1.0821 1.0821 1.2178 1.2178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2840.10609824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30094710 PAW double counting = 5734.35698049 -5672.92732733 entropy T*S EENTRO = 0.01554757 eigenvalues EBANDS = -568.19794553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36659442 eV energy without entropy = -90.38214199 energy(sigma->0) = -90.37177695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3416540E-02 (-0.6496782E-03) number of electron 50.0000075 magnetization augmentation part 2.0458957 magnetization Broyden mixing: rms(total) = 0.12207E-01 rms(broyden)= 0.12197E-01 rms(prec ) = 0.22654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 2.7061 2.5449 0.9511 1.1290 1.1290 1.1048 1.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2842.41617193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36566722 PAW double counting = 5730.76620202 -5669.32320495 entropy T*S EENTRO = 0.01546047 eigenvalues EBANDS = -565.96926530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37001096 eV energy without entropy = -90.38547143 energy(sigma->0) = -90.37516445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2768574E-02 (-0.1108682E-03) number of electron 50.0000075 magnetization augmentation part 2.0453606 magnetization Broyden mixing: rms(total) = 0.76860E-02 rms(broyden)= 0.76854E-02 rms(prec ) = 0.14733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6668 3.4485 2.4148 2.1382 0.9363 1.0917 1.0917 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2843.33663245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35334177 PAW double counting = 5712.03086935 -5650.58433936 entropy T*S EENTRO = 0.01544223 eigenvalues EBANDS = -565.04276261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37277954 eV energy without entropy = -90.38822176 energy(sigma->0) = -90.37792695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2992936E-02 (-0.1677648E-03) number of electron 50.0000075 magnetization augmentation part 2.0434719 magnetization Broyden mixing: rms(total) = 0.58345E-02 rms(broyden)= 0.58303E-02 rms(prec ) = 0.93162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7184 4.3761 2.5837 2.2538 1.1335 1.1335 1.0674 0.9124 1.0025 1.0025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2844.82002790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39063148 PAW double counting = 5724.31941064 -5662.87433034 entropy T*S EENTRO = 0.01539669 eigenvalues EBANDS = -563.59815456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37577247 eV energy without entropy = -90.39116916 energy(sigma->0) = -90.38090470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2108320E-02 (-0.3587036E-04) number of electron 50.0000075 magnetization augmentation part 2.0428465 magnetization Broyden mixing: rms(total) = 0.38104E-02 rms(broyden)= 0.38093E-02 rms(prec ) = 0.58893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7622 5.1594 2.6735 2.3332 1.0649 1.0649 1.3642 1.0879 1.0879 0.8931 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.19827739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39561009 PAW double counting = 5725.72714437 -5664.28387550 entropy T*S EENTRO = 0.01536155 eigenvalues EBANDS = -563.22514543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37788079 eV energy without entropy = -90.39324234 energy(sigma->0) = -90.38300131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1275735E-02 (-0.5415377E-04) number of electron 50.0000075 magnetization augmentation part 2.0441391 magnetization Broyden mixing: rms(total) = 0.33650E-02 rms(broyden)= 0.33619E-02 rms(prec ) = 0.47358E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8412 5.7850 2.9434 2.5691 1.7743 0.9963 0.9963 1.1283 1.1283 1.0237 1.0237 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.24534839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38913597 PAW double counting = 5722.93858277 -5661.49247686 entropy T*S EENTRO = 0.01534525 eigenvalues EBANDS = -563.17569679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37915653 eV energy without entropy = -90.39450178 energy(sigma->0) = -90.38427161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 762 total energy-change (2. order) :-0.9042217E-03 (-0.1685772E-04) number of electron 50.0000075 magnetization augmentation part 2.0444577 magnetization Broyden mixing: rms(total) = 0.19593E-02 rms(broyden)= 0.19586E-02 rms(prec ) = 0.25487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8464 6.4361 3.0378 2.4763 2.0403 0.9912 0.9912 1.1238 1.1238 1.0250 1.0250 0.8881 0.9977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.28461076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38593752 PAW double counting = 5723.32308706 -5661.87650523 entropy T*S EENTRO = 0.01534709 eigenvalues EBANDS = -563.13461795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38006075 eV energy without entropy = -90.39540784 energy(sigma->0) = -90.38517644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1995563E-03 (-0.4762737E-05) number of electron 50.0000075 magnetization augmentation part 2.0443442 magnetization Broyden mixing: rms(total) = 0.11981E-02 rms(broyden)= 0.11977E-02 rms(prec ) = 0.16045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9278 6.6801 3.5595 2.5318 2.5318 1.5723 1.1337 1.1337 1.0718 1.0718 0.9085 0.9085 0.9789 0.9789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.24981725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38381497 PAW double counting = 5723.44172605 -5661.99494429 entropy T*S EENTRO = 0.01534578 eigenvalues EBANDS = -563.16768709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38026031 eV energy without entropy = -90.39560609 energy(sigma->0) = -90.38537557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2324834E-03 (-0.5661471E-05) number of electron 50.0000075 magnetization augmentation part 2.0438692 magnetization Broyden mixing: rms(total) = 0.75660E-03 rms(broyden)= 0.75575E-03 rms(prec ) = 0.99073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9196 7.2924 3.9971 2.6243 2.3324 1.6283 0.9855 0.9855 1.1165 1.1165 1.0717 1.0717 0.9554 0.8937 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.27008477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38517153 PAW double counting = 5725.29966616 -5663.85347537 entropy T*S EENTRO = 0.01534507 eigenvalues EBANDS = -563.14841692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38049279 eV energy without entropy = -90.39583786 energy(sigma->0) = -90.38560781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2167791E-04 (-0.3398143E-06) number of electron 50.0000075 magnetization augmentation part 2.0438497 magnetization Broyden mixing: rms(total) = 0.62297E-03 rms(broyden)= 0.62291E-03 rms(prec ) = 0.80073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9331 7.4300 4.1903 2.6450 2.3260 1.8980 1.0040 1.0040 1.1532 1.1532 1.1777 1.1777 1.0154 1.0154 0.9032 0.9032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.26529735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38512160 PAW double counting = 5725.16810945 -5663.72197805 entropy T*S EENTRO = 0.01534393 eigenvalues EBANDS = -563.15311556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38051447 eV energy without entropy = -90.39585840 energy(sigma->0) = -90.38562911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.4546307E-04 (-0.1160981E-05) number of electron 50.0000075 magnetization augmentation part 2.0439523 magnetization Broyden mixing: rms(total) = 0.17365E-03 rms(broyden)= 0.17295E-03 rms(prec ) = 0.23718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 7.6974 4.6274 2.6525 2.6525 1.9554 1.5184 0.9981 0.9981 1.1180 1.1180 1.1407 1.1407 0.9511 0.9511 0.8779 0.8779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.24918428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38455233 PAW double counting = 5724.31581391 -5662.86957484 entropy T*S EENTRO = 0.01534183 eigenvalues EBANDS = -563.16881040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38055993 eV energy without entropy = -90.39590176 energy(sigma->0) = -90.38567387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1435806E-04 (-0.3348091E-06) number of electron 50.0000075 magnetization augmentation part 2.0439903 magnetization Broyden mixing: rms(total) = 0.23036E-03 rms(broyden)= 0.23027E-03 rms(prec ) = 0.29050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9266 7.7980 4.7518 2.7242 2.7242 2.1197 1.7033 1.0240 1.0240 1.0413 1.0413 1.0175 1.0175 1.0338 1.0338 0.9242 0.9242 0.8500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.24459546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38432591 PAW double counting = 5724.10462393 -5662.65836983 entropy T*S EENTRO = 0.01534097 eigenvalues EBANDS = -563.17320132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38057429 eV energy without entropy = -90.39591525 energy(sigma->0) = -90.38568794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3431969E-05 (-0.6833051E-07) number of electron 50.0000075 magnetization augmentation part 2.0439903 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.55615032 -Hartree energ DENC = -2845.24473541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38434412 PAW double counting = 5724.12888144 -5662.68263828 entropy T*S EENTRO = 0.01534070 eigenvalues EBANDS = -563.17307181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38057772 eV energy without entropy = -90.39591842 energy(sigma->0) = -90.38569129 -------------------------------------------------------------------------------------------------------- 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 -79.5994 2 -79.7327 3 -79.6799 4 -79.6746 5 -93.0719 6 -93.0723 7 -93.0027 8 -92.8696 9 -39.6303 10 -39.6029 11 -39.5984 12 -39.5897 13 -39.5789 14 -39.6780 15 -39.7362 16 -39.7699 17 -39.8458 18 -43.9648 E-fermi : -5.7507 XC(G=0): -2.6519 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2054 2.00000 2 -24.0009 2.00000 3 -23.6772 2.00000 4 -23.3168 2.00000 5 -14.0713 2.00000 6 -13.4895 2.00000 7 -12.6379 2.00000 8 -11.6055 2.00000 9 -10.5470 2.00000 10 -9.7886 2.00000 11 -9.4334 2.00000 12 -9.3150 2.00000 13 -8.9768 2.00000 14 -8.5835 2.00000 15 -8.4563 2.00000 16 -8.1955 2.00000 17 -7.8805 2.00000 18 -7.6516 2.00000 19 -7.1111 2.00000 20 -6.9128 2.00000 21 -6.7508 2.00000 22 -6.5305 2.00000 23 -6.3543 2.00017 24 -6.1693 2.01171 25 -5.9147 1.98988 26 -0.0276 0.00000 27 0.0130 0.00000 28 0.5659 0.00000 29 0.6433 0.00000 30 0.7237 0.00000 31 1.1507 0.00000 32 1.3775 0.00000 33 1.5529 0.00000 34 1.6308 0.00000 35 1.7071 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2059 2.00000 2 -24.0014 2.00000 3 -23.6776 2.00000 4 -23.3173 2.00000 5 -14.0715 2.00000 6 -13.4897 2.00000 7 -12.6384 2.00000 8 -11.6059 2.00000 9 -10.5466 2.00000 10 -9.7883 2.00000 11 -9.4357 2.00000 12 -9.3156 2.00000 13 -8.9768 2.00000 14 -8.5840 2.00000 15 -8.4560 2.00000 16 -8.1955 2.00000 17 -7.8817 2.00000 18 -7.6520 2.00000 19 -7.1134 2.00000 20 -6.9142 2.00000 21 -6.7517 2.00000 22 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0.186E+02 0.182E+02 0.275E+02 -.923E-03 0.832E-03 0.246E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67628 2.41497 4.72182 0.039632 0.013138 -0.015750 5.51608 4.75519 3.68639 0.030680 0.180402 -0.087834 3.33732 3.79382 6.58454 -0.015021 0.147272 0.083563 2.69775 6.44387 6.20961 0.086017 0.060511 0.083627 3.28489 2.49680 5.58788 -0.018230 -0.131440 -0.099230 5.98809 3.31703 4.31069 -0.012244 -0.167729 0.043306 2.67047 5.15055 7.23839 -0.049376 -0.035309 -0.074569 5.29732 6.39106 3.73020 0.109384 -0.096793 0.050657 3.18452 1.25078 6.39553 0.007717 0.025110 0.033266 2.14307 2.60562 4.63949 -0.041249 0.037506 0.003682 6.72431 2.53119 3.28970 -0.012264 0.080202 -0.102085 6.83906 3.51627 5.51683 -0.016026 0.127483 0.027245 1.22648 4.92210 7.45330 -0.135478 -0.073887 0.064650 3.41264 5.38300 8.50779 0.031679 0.126729 -0.039487 3.88346 6.74330 3.44737 -0.094129 -0.070895 -0.069576 6.16534 7.04770 2.69971 0.005349 -0.081800 0.170122 5.61662 6.88846 5.11311 0.075051 0.040392 -0.123942 3.43717 7.07346 6.17825 0.008510 -0.180892 0.052355 ----------------------------------------------------------------------------------- total drift: -0.008159 -0.001986 0.007333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3805777196 eV energy without entropy= -90.3959184222 energy(sigma->0) = -90.38569129 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.215 2 1.231 2.978 0.004 4.214 3 1.235 2.979 0.004 4.218 4 1.244 2.947 0.010 4.201 5 0.672 0.961 0.310 1.943 6 0.670 0.958 0.309 1.937 7 0.673 0.961 0.301 1.934 8 0.685 0.972 0.202 1.859 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.154 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- 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): 161.943 User time (sec): 161.135 System time (sec): 0.808 Elapsed time (sec): 162.084 Maximum memory used (kb): 891136. Average memory used (kb): N/A Minor page faults: 135556 Major page faults: 0 Voluntary context switches: 3059