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 02:38:18 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 0.466 0.240 0.488- 5 1.64 6 1.65 2 0.526 0.491 0.408- 6 1.64 8 1.65 3 0.315 0.354 0.681- 7 1.64 5 1.65 4 0.333 0.601 0.575- 18 0.96 7 1.65 5 0.328 0.228 0.575- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.587 0.342 0.441- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.275 0.512 0.701- 14 1.48 13 1.48 3 1.64 4 1.65 8 0.535 0.655 0.402- 16 1.48 17 1.49 15 1.50 2 1.65 9 0.331 0.102 0.655- 5 1.49 10 0.210 0.229 0.483- 5 1.50 11 0.645 0.280 0.319- 6 1.49 12 0.686 0.354 0.551- 6 1.49 13 0.128 0.527 0.703- 7 1.48 14 0.341 0.557 0.826- 7 1.48 15 0.409 0.736 0.398- 8 1.50 16 0.595 0.686 0.270- 8 1.48 17 0.620 0.704 0.514- 8 1.49 18 0.281 0.675 0.540- 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) 0.466200270 0.239950060 0.488481490 0.525699640 0.490715260 0.407779060 0.314759630 0.353957780 0.680812750 0.333397700 0.601497470 0.575386830 0.327588850 0.228271300 0.575027280 0.586705440 0.341638610 0.440816100 0.275207080 0.511558190 0.701156190 0.535148130 0.655180420 0.402080290 0.331436380 0.102454010 0.655372470 0.209651200 0.229276530 0.482891580 0.644873930 0.279897990 0.318845140 0.686385810 0.354056300 0.550654360 0.127662240 0.527387350 0.703242010 0.340514550 0.557279960 0.826052000 0.408845660 0.735514600 0.397985440 0.595104710 0.685693560 0.270142240 0.619504410 0.703635390 0.514295400 0.281400450 0.674553170 0.540037380 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) 0.46620027 0.23995006 0.48848149 0.52569964 0.49071526 0.40777906 0.31475963 0.35395778 0.68081275 0.33339770 0.60149747 0.57538683 0.32758885 0.22827130 0.57502728 0.58670544 0.34163861 0.44081610 0.27520708 0.51155819 0.70115619 0.53514813 0.65518042 0.40208029 0.33143638 0.10245401 0.65537247 0.20965120 0.22927653 0.48289158 0.64487393 0.27989799 0.31884514 0.68638581 0.35405630 0.55065436 0.12766224 0.52738735 0.70324201 0.34051455 0.55727996 0.82605200 0.40884566 0.73551460 0.39798544 0.59510471 0.68569356 0.27014224 0.61950441 0.70363539 0.51429540 0.28140045 0.67455317 0.54003738 position of ions in cartesian coordinates (Angst): 4.66200270 2.39950060 4.88481490 5.25699640 4.90715260 4.07779060 3.14759630 3.53957780 6.80812750 3.33397700 6.01497470 5.75386830 3.27588850 2.28271300 5.75027280 5.86705440 3.41638610 4.40816100 2.75207080 5.11558190 7.01156190 5.35148130 6.55180420 4.02080290 3.31436380 1.02454010 6.55372470 2.09651200 2.29276530 4.82891580 6.44873930 2.79897990 3.18845140 6.86385810 3.54056300 5.50654360 1.27662240 5.27387350 7.03242010 3.40514550 5.57279960 8.26052000 4.08845660 7.35514600 3.97985440 5.95104710 6.85693560 2.70142240 6.19504410 7.03635390 5.14295400 2.81400450 6.74553170 5.40037380 -------------------------------------------------------------------------------------------------------- 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 4072 (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) : 0.3696347E+03 (-0.1431551E+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 = 1024.38528822 -Hartree energ DENC = -2817.27086442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14813410 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00223970 eigenvalues EBANDS = -270.35048573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.63465047 eV energy without entropy = 369.63689017 energy(sigma->0) = 369.63539703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3650765E+03 (-0.3518583E+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 = 1024.38528822 -Hartree energ DENC = -2817.27086442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14813410 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00224163 eigenvalues EBANDS = -635.43149927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.55811825 eV energy without entropy = 4.55587663 energy(sigma->0) = 4.55737105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1000508E+03 (-0.9972239E+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 = 1024.38528822 -Hartree energ DENC = -2817.27086442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14813410 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02409275 eigenvalues EBANDS = -735.50410769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49263905 eV energy without entropy = -95.51673180 energy(sigma->0) = -95.50066996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4470773E+01 (-0.4459580E+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 = 1024.38528822 -Hartree energ DENC = -2817.27086442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14813410 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03577606 eigenvalues EBANDS = -739.98656403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.96341207 eV energy without entropy = -99.99918814 energy(sigma->0) = -99.97533743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8686506E-01 (-0.8681950E-01) number of electron 49.9999934 magnetization augmentation part 2.6742425 magnetization Broyden mixing: rms(total) = 0.22228E+01 rms(broyden)= 0.22217E+01 rms(prec ) = 0.27330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2817.27086442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14813410 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03500721 eigenvalues EBANDS = -740.07266024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.05027714 eV energy without entropy = -100.08528434 energy(sigma->0) = -100.06194621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8578737E+01 (-0.3024424E+01) number of electron 49.9999944 magnetization augmentation part 2.1187994 magnetization Broyden mixing: rms(total) = 0.11613E+01 rms(broyden)= 0.11609E+01 rms(prec ) = 0.12980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1794 1.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2920.15309182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82193630 PAW double counting = 3104.50206108 -3042.91436062 entropy T*S EENTRO = 0.02846626 eigenvalues EBANDS = -633.77699102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.47154041 eV energy without entropy = -91.50000666 energy(sigma->0) = -91.48102916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8564402E+00 (-0.1773748E+00) number of electron 49.9999945 magnetization augmentation part 2.0313121 magnetization Broyden mixing: rms(total) = 0.48041E+00 rms(broyden)= 0.48034E+00 rms(prec ) = 0.58951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 1.1321 1.4136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2947.38403042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.94313569 PAW double counting = 4730.58097606 -4669.11927276 entropy T*S EENTRO = 0.02972308 eigenvalues EBANDS = -607.68607131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61510025 eV energy without entropy = -90.64482333 energy(sigma->0) = -90.62500794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4001740E+00 (-0.5584481E-01) number of electron 49.9999945 magnetization augmentation part 2.0524771 magnetization Broyden mixing: rms(total) = 0.16457E+00 rms(broyden)= 0.16455E+00 rms(prec ) = 0.23001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 2.1726 1.1085 1.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2963.24957598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.20360979 PAW double counting = 5453.48875585 -5392.03504749 entropy T*S EENTRO = 0.03002502 eigenvalues EBANDS = -592.67313288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21492627 eV energy without entropy = -90.24495129 energy(sigma->0) = -90.22493461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9409243E-01 (-0.1307670E-01) number of electron 49.9999945 magnetization augmentation part 2.0560875 magnetization Broyden mixing: rms(total) = 0.43999E-01 rms(broyden)= 0.43978E-01 rms(prec ) = 0.90946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 2.3584 1.1163 1.1163 1.3556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2979.37427984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19820416 PAW double counting = 5733.11393103 -5671.71165967 entropy T*S EENTRO = 0.02647495 eigenvalues EBANDS = -577.39394388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12083384 eV energy without entropy = -90.14730879 energy(sigma->0) = -90.12965883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8425511E-02 (-0.4445472E-02) number of electron 49.9999945 magnetization augmentation part 2.0466055 magnetization Broyden mixing: rms(total) = 0.33645E-01 rms(broyden)= 0.33631E-01 rms(prec ) = 0.61185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.2090 2.2090 0.9635 1.1850 1.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2987.59687305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54181844 PAW double counting = 5767.30287567 -5705.91358401 entropy T*S EENTRO = 0.02487292 eigenvalues EBANDS = -569.49195772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11240833 eV energy without entropy = -90.13728126 energy(sigma->0) = -90.12069931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.5054375E-02 (-0.1684333E-02) number of electron 49.9999945 magnetization augmentation part 2.0538767 magnetization Broyden mixing: rms(total) = 0.18843E-01 rms(broyden)= 0.18830E-01 rms(prec ) = 0.38005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 2.5055 2.3437 0.9808 0.9808 1.1130 1.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2989.59443030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49567268 PAW double counting = 5704.11598282 -5642.68283058 entropy T*S EENTRO = 0.02678396 eigenvalues EBANDS = -567.49908070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11746271 eV energy without entropy = -90.14424666 energy(sigma->0) = -90.12639069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7079877E-03 (-0.4890491E-03) number of electron 49.9999946 magnetization augmentation part 2.0511834 magnetization Broyden mixing: rms(total) = 0.14448E-01 rms(broyden)= 0.14446E-01 rms(prec ) = 0.27090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 2.6350 2.6350 0.9174 1.1632 1.1632 1.0715 1.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2992.56164705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60812305 PAW double counting = 5719.79538637 -5658.36541694 entropy T*S EENTRO = 0.02561474 eigenvalues EBANDS = -564.64067028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11817069 eV energy without entropy = -90.14378543 energy(sigma->0) = -90.12670894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.4176324E-02 (-0.7911674E-03) number of electron 49.9999946 magnetization augmentation part 2.0482427 magnetization Broyden mixing: rms(total) = 0.11610E-01 rms(broyden)= 0.11595E-01 rms(prec ) = 0.19584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 2.9664 2.3443 1.6031 1.1928 1.1928 0.9598 0.9422 0.9422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2994.17904137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62724067 PAW double counting = 5712.22044349 -5650.78360851 entropy T*S EENTRO = 0.02265590 eigenvalues EBANDS = -563.05047662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12234702 eV energy without entropy = -90.14500292 energy(sigma->0) = -90.12989899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2503523E-02 (-0.1385953E-03) number of electron 49.9999946 magnetization augmentation part 2.0486744 magnetization Broyden mixing: rms(total) = 0.84967E-02 rms(broyden)= 0.84948E-02 rms(prec ) = 0.13778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6631 4.0851 2.3668 2.3668 1.1804 1.1804 0.9848 0.8986 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.13896728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64800970 PAW double counting = 5714.17549722 -5652.73493393 entropy T*S EENTRO = 0.02185682 eigenvalues EBANDS = -562.11675248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12485054 eV energy without entropy = -90.14670736 energy(sigma->0) = -90.13213615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2288180E-02 (-0.6357997E-04) number of electron 49.9999946 magnetization augmentation part 2.0487307 magnetization Broyden mixing: rms(total) = 0.38398E-02 rms(broyden)= 0.38354E-02 rms(prec ) = 0.77845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7807 5.1267 2.6710 2.2494 1.6076 1.1456 1.1456 0.9448 0.9448 0.9859 0.9859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.82827704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65497334 PAW double counting = 5710.39954967 -5648.95860774 entropy T*S EENTRO = 0.02093294 eigenvalues EBANDS = -561.43614931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12713872 eV energy without entropy = -90.14807166 energy(sigma->0) = -90.13411637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2347324E-02 (-0.5018511E-04) number of electron 49.9999946 magnetization augmentation part 2.0490956 magnetization Broyden mixing: rms(total) = 0.38979E-02 rms(broyden)= 0.38915E-02 rms(prec ) = 0.64966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8022 5.4457 2.6738 2.6738 1.7510 0.9923 0.9923 1.1364 1.1364 0.8833 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.86155014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64258314 PAW double counting = 5707.90026481 -5646.45927933 entropy T*S EENTRO = 0.01970553 eigenvalues EBANDS = -561.39164946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12948605 eV energy without entropy = -90.14919158 energy(sigma->0) = -90.13605456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.8572576E-03 (-0.3092613E-04) number of electron 49.9999946 magnetization augmentation part 2.0493779 magnetization Broyden mixing: rms(total) = 0.30268E-02 rms(broyden)= 0.30202E-02 rms(prec ) = 0.52706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8886 6.0972 3.7234 2.6994 1.8844 1.0151 1.0151 1.3427 1.1831 1.1831 0.9784 0.8176 0.7234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.88654481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64139526 PAW double counting = 5709.20931043 -5647.76787113 entropy T*S EENTRO = 0.01818939 eigenvalues EBANDS = -561.36526185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13034330 eV energy without entropy = -90.14853269 energy(sigma->0) = -90.13640643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.3228931E-03 (-0.5168584E-04) number of electron 49.9999946 magnetization augmentation part 2.0493822 magnetization Broyden mixing: rms(total) = 0.31342E-02 rms(broyden)= 0.31302E-02 rms(prec ) = 0.49292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8670 6.4297 3.9079 2.6767 2.0246 1.4703 1.1593 1.1593 0.9398 0.8954 0.9971 0.9971 0.8070 0.8070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.87910316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63998794 PAW double counting = 5710.20153630 -5648.76014200 entropy T*S EENTRO = 0.01717482 eigenvalues EBANDS = -561.37055952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13066620 eV energy without entropy = -90.14784102 energy(sigma->0) = -90.13639114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7542354E-04 (-0.9520922E-05) number of electron 49.9999946 magnetization augmentation part 2.0492525 magnetization Broyden mixing: rms(total) = 0.20136E-02 rms(broyden)= 0.20127E-02 rms(prec ) = 0.36209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9003 6.7864 4.2052 2.6994 1.9364 1.9364 1.0713 1.0713 1.1465 1.1465 1.0597 1.0597 0.9516 0.7668 0.7668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.84795982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63768020 PAW double counting = 5709.69374667 -5648.25216068 entropy T*S EENTRO = 0.01690200 eigenvalues EBANDS = -561.39938939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13074162 eV energy without entropy = -90.14764362 energy(sigma->0) = -90.13637562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.6153223E-04 (-0.8752915E-05) number of electron 49.9999946 magnetization augmentation part 2.0489813 magnetization Broyden mixing: rms(total) = 0.22911E-02 rms(broyden)= 0.22894E-02 rms(prec ) = 0.35454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0951 8.4858 5.5175 3.0239 2.4613 2.0736 0.9932 0.9932 1.1604 1.1604 0.8786 0.8786 1.1076 0.9546 0.9546 0.7832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.85009747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63862883 PAW double counting = 5711.22937300 -5649.78826457 entropy T*S EENTRO = 0.01641709 eigenvalues EBANDS = -561.39729944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13080315 eV energy without entropy = -90.14722024 energy(sigma->0) = -90.13627552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) : 0.3425951E-04 (-0.8391289E-05) number of electron 49.9999946 magnetization augmentation part 2.0488888 magnetization Broyden mixing: rms(total) = 0.24411E-02 rms(broyden)= 0.24387E-02 rms(prec ) = 0.31429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0808 9.3851 5.3790 2.9176 2.4580 1.9943 1.0490 1.0490 0.9936 0.9936 1.2593 1.1690 1.1690 0.9479 0.9479 0.7901 0.7901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.79094451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63628566 PAW double counting = 5710.55311289 -5649.11186226 entropy T*S EENTRO = 0.01549929 eigenvalues EBANDS = -561.45329937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13076889 eV energy without entropy = -90.14626818 energy(sigma->0) = -90.13593532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4956655E-04 (-0.3284824E-04) number of electron 49.9999946 magnetization augmentation part 2.0491443 magnetization Broyden mixing: rms(total) = 0.20986E-02 rms(broyden)= 0.20961E-02 rms(prec ) = 0.27248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0169 8.7138 5.8484 3.2101 2.5524 2.0250 1.0333 1.0333 1.4640 0.9869 0.9869 1.1582 1.1582 0.9672 0.9231 0.9231 0.6514 0.6514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.74708969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63373749 PAW double counting = 5709.25926067 -5647.81721666 entropy T*S EENTRO = 0.01528538 eigenvalues EBANDS = -561.49523507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13081846 eV energy without entropy = -90.14610384 energy(sigma->0) = -90.13591359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2793758E-04 (-0.3469828E-05) number of electron 49.9999946 magnetization augmentation part 2.0493269 magnetization Broyden mixing: rms(total) = 0.16877E-02 rms(broyden)= 0.16875E-02 rms(prec ) = 0.21539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0724 9.6776 6.0490 3.3772 2.6206 2.1754 1.7666 1.0179 1.0179 0.9924 0.9924 1.1724 1.1724 1.0272 1.0272 0.9408 0.8275 0.8275 0.6215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.72722008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63247127 PAW double counting = 5708.17101450 -5646.72863534 entropy T*S EENTRO = 0.01531019 eigenvalues EBANDS = -561.51422635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13084640 eV energy without entropy = -90.14615659 energy(sigma->0) = -90.13594979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1943274E-04 (-0.6884149E-05) number of electron 49.9999946 magnetization augmentation part 2.0494672 magnetization Broyden mixing: rms(total) = 0.10294E-02 rms(broyden)= 0.10278E-02 rms(prec ) = 0.12988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0674 9.9525 6.1277 3.6541 2.6406 2.1484 1.6257 1.6257 1.0400 1.0400 1.1842 1.1842 0.9903 0.9903 1.0845 0.9509 0.8311 0.7762 0.7762 0.6578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.72134797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63234854 PAW double counting = 5708.76161636 -5647.31923548 entropy T*S EENTRO = 0.01529592 eigenvalues EBANDS = -561.51998261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13086583 eV energy without entropy = -90.14616175 energy(sigma->0) = -90.13596447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.2010419E-04 (-0.9092531E-06) number of electron 49.9999946 magnetization augmentation part 2.0493792 magnetization Broyden mixing: rms(total) = 0.45404E-03 rms(broyden)= 0.45393E-03 rms(prec ) = 0.57974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0880 9.4245 7.1271 3.8945 2.4908 2.4908 2.0596 2.0596 1.0295 1.0295 1.1635 1.1635 0.9824 0.9824 0.9753 0.9753 0.9298 0.7590 0.7590 0.7523 0.7107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.73532164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63310516 PAW double counting = 5709.48191420 -5648.03963204 entropy T*S EENTRO = 0.01530683 eigenvalues EBANDS = -561.50669785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13088593 eV energy without entropy = -90.14619277 energy(sigma->0) = -90.13598821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1011994E-04 (-0.4850969E-06) number of electron 49.9999946 magnetization augmentation part 2.0493010 magnetization Broyden mixing: rms(total) = 0.24609E-03 rms(broyden)= 0.24586E-03 rms(prec ) = 0.30709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0510 9.5236 7.1265 4.3572 2.7250 2.3337 1.8333 1.8333 1.0324 1.0324 1.1849 1.1849 0.9889 0.9889 1.0942 0.8967 0.8967 0.9261 0.9261 0.7795 0.7795 0.6274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.73919792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63335206 PAW double counting = 5709.80903612 -5648.36679042 entropy T*S EENTRO = 0.01528984 eigenvalues EBANDS = -561.50302515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13089605 eV energy without entropy = -90.14618590 energy(sigma->0) = -90.13599267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.4204691E-05 (-0.1108211E-06) number of electron 49.9999946 magnetization augmentation part 2.0493010 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1024.38528822 -Hartree energ DENC = -2995.73750883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63314812 PAW double counting = 5709.55167895 -5648.10943992 entropy T*S EENTRO = 0.01529355 eigenvalues EBANDS = -561.50451153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13090026 eV energy without entropy = -90.14619380 energy(sigma->0) = -90.13599811 -------------------------------------------------------------------------------------------------------- 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 -79.6137 2 -79.4341 3 -79.7131 4 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0.00000 35 1.6512 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.668 -16.746 -0.042 -0.020 0.010 0.053 0.025 -0.013 -16.746 20.547 0.053 0.025 -0.013 -0.067 -0.032 0.017 -0.042 0.053 -10.242 0.019 -0.047 12.650 -0.026 0.063 -0.020 0.025 0.019 -10.236 0.061 -0.026 12.642 -0.081 0.010 -0.013 -0.047 0.061 -10.321 0.063 -0.081 12.755 0.053 -0.067 12.650 -0.026 0.063 -15.544 0.035 -0.084 0.025 -0.032 -0.026 12.642 -0.081 0.035 -15.533 0.109 -0.013 0.017 0.063 -0.081 12.755 -0.084 0.109 -15.685 total augmentation occupancy for first ion, spin component: 1 3.011 0.573 0.146 0.067 -0.036 0.059 0.027 -0.015 0.573 0.140 0.136 0.063 -0.034 0.027 0.012 -0.007 0.146 0.136 2.285 -0.040 0.091 0.293 -0.027 0.064 0.067 0.063 -0.040 2.292 -0.120 -0.027 0.287 -0.083 -0.036 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9448976 -3.9094884 -1.3348943 0.5575535 -0.2571811 -1.4139715 in kB -3.1160708 -6.2636937 -2.1387374 0.8932996 -0.4120498 -2.2654331 external PRESSURE = -3.8395006 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.145E-03 0.242E-04 -.335E+02 -.280E+02 -.220E+02 0.353E+02 0.291E+02 0.244E+02 -.177E+01 -.102E+01 -.238E+01 0.381E-05 -.111E-03 0.440E-04 0.620E+02 -.844E+02 0.332E+02 -.666E+02 0.911E+02 -.366E+02 0.440E+01 -.651E+01 0.330E+01 -.939E-05 0.156E-06 -.191E-04 ----------------------------------------------------------------------------------------------- 0.262E+02 -.287E+02 -.816E+01 0.568E-13 0.142E-13 -.355E-13 -.263E+02 0.287E+02 0.817E+01 -.183E-02 0.601E-03 0.303E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66200 2.39950 4.88481 0.012154 0.025476 -0.014711 5.25700 4.90715 4.07779 0.038645 -0.370092 -0.098881 3.14760 3.53958 6.80813 0.037242 0.004406 -0.045801 3.33398 6.01497 5.75387 0.099155 -0.185035 0.254813 3.27589 2.28271 5.75027 -0.111371 -0.014258 0.075092 5.86705 3.41639 4.40816 -0.278423 0.282853 -0.038208 2.75207 5.11558 7.01156 -0.121026 -0.051163 0.176480 5.35148 6.55180 4.02080 0.035772 0.041898 -0.188650 3.31436 1.02454 6.55372 0.034952 0.103383 -0.078924 2.09651 2.29277 4.82892 0.120101 0.003312 0.019936 6.44874 2.79898 3.18845 0.039548 0.072199 -0.030695 6.86386 3.54056 5.50654 0.049544 -0.010703 0.017409 1.27662 5.27387 7.03242 -0.159938 -0.004704 0.103629 3.40515 5.57280 8.26052 -0.014118 -0.052755 0.118966 4.08846 7.35515 3.97985 0.035533 -0.176160 -0.094427 5.95105 6.85694 2.70142 0.335812 0.089177 -0.156436 6.19504 7.03635 5.14295 0.058230 0.085911 0.054633 2.81400 6.74553 5.40037 -0.211812 0.156255 -0.074225 ----------------------------------------------------------------------------------- total drift: -0.014389 -0.000083 0.009026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1309002584 eV energy without entropy= -90.1461938041 energy(sigma->0) = -90.13599811 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.231 2.978 0.004 4.213 3 1.236 2.975 0.005 4.215 4 1.245 2.962 0.010 4.217 5 0.670 0.953 0.305 1.928 6 0.669 0.951 0.305 1.925 7 0.675 0.969 0.305 1.949 8 0.683 0.970 0.209 1.862 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 162.606 User time (sec): 161.643 System time (sec): 0.964 Elapsed time (sec): 162.743 Maximum memory used (kb): 894032. Average memory used (kb): N/A Minor page faults: 197358 Major page faults: 0 Voluntary context switches: 2393