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 23:41:50 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 0.469 0.223 0.484- 5 1.64 6 1.65 2 0.527 0.476 0.415- 6 1.64 8 1.68 3 0.329 0.360 0.673- 7 1.62 5 1.66 4 0.346 0.599 0.552- 18 1.03 7 1.68 8 2.03 5 0.331 0.227 0.574- 9 1.48 10 1.48 1 1.64 3 1.66 6 0.589 0.327 0.443- 11 1.50 12 1.50 2 1.64 1 1.65 7 0.289 0.517 0.686- 13 1.47 14 1.47 3 1.62 4 1.68 8 0.503 0.642 0.430- 16 1.50 17 1.51 15 1.65 2 1.68 4 2.03 9 0.329 0.110 0.663- 5 1.48 10 0.215 0.233 0.482- 5 1.48 11 0.654 0.275 0.319- 6 1.50 12 0.688 0.340 0.556- 6 1.50 13 0.143 0.539 0.681- 7 1.47 14 0.348 0.571 0.809- 7 1.47 15 0.393 0.765 0.428- 8 1.65 16 0.533 0.679 0.288- 8 1.50 17 0.600 0.697 0.533- 8 1.51 18 0.325 0.693 0.514- 4 1.03 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) 0.468537520 0.222541810 0.484083880 0.526664000 0.476368900 0.415314720 0.329400600 0.360148180 0.673096610 0.346230810 0.599328160 0.551884940 0.330954070 0.227249850 0.573886830 0.589302950 0.327486540 0.443148180 0.288541300 0.516906250 0.685861420 0.503422310 0.642309400 0.430476470 0.328553590 0.109966450 0.663381290 0.214849750 0.232837570 0.482006870 0.653803270 0.274761180 0.318748530 0.687880780 0.340127360 0.555895970 0.143139480 0.538746940 0.680559490 0.348076990 0.570799600 0.809398080 0.392929740 0.764924940 0.427533410 0.532702810 0.678861180 0.288176640 0.599641910 0.696534710 0.533124510 0.325454200 0.692618910 0.514480140 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) 0.46853752 0.22254181 0.48408388 0.52666400 0.47636890 0.41531472 0.32940060 0.36014818 0.67309661 0.34623081 0.59932816 0.55188494 0.33095407 0.22724985 0.57388683 0.58930295 0.32748654 0.44314818 0.28854130 0.51690625 0.68586142 0.50342231 0.64230940 0.43047647 0.32855359 0.10996645 0.66338129 0.21484975 0.23283757 0.48200687 0.65380327 0.27476118 0.31874853 0.68788078 0.34012736 0.55589597 0.14313948 0.53874694 0.68055949 0.34807699 0.57079960 0.80939808 0.39292974 0.76492494 0.42753341 0.53270281 0.67886118 0.28817664 0.59964191 0.69653471 0.53312451 0.32545420 0.69261891 0.51448014 position of ions in cartesian coordinates (Angst): 4.68537520 2.22541810 4.84083880 5.26664000 4.76368900 4.15314720 3.29400600 3.60148180 6.73096610 3.46230810 5.99328160 5.51884940 3.30954070 2.27249850 5.73886830 5.89302950 3.27486540 4.43148180 2.88541300 5.16906250 6.85861420 5.03422310 6.42309400 4.30476470 3.28553590 1.09966450 6.63381290 2.14849750 2.32837570 4.82006870 6.53803270 2.74761180 3.18748530 6.87880780 3.40127360 5.55895970 1.43139480 5.38746940 6.80559490 3.48076990 5.70799600 8.09398080 3.92929740 7.64924940 4.27533410 5.32702810 6.78861180 2.88176640 5.99641910 6.96534710 5.33124510 3.25454200 6.92618910 5.14480140 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4066 (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) : 0.3731954E+03 (-0.1430920E+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 = 1137.07723147 -Hartree energ DENC = -2929.59804344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66718028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01071993 eigenvalues EBANDS = -267.68648667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.19541957 eV energy without entropy = 373.18469963 energy(sigma->0) = 373.19184626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3692064E+03 (-0.3572611E+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 = 1137.07723147 -Hartree energ DENC = -2929.59804344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66718028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00327708 eigenvalues EBANDS = -636.88548060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.98898278 eV energy without entropy = 3.98570571 energy(sigma->0) = 3.98789042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9782862E+02 (-0.9747464E+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 = 1137.07723147 -Hartree energ DENC = -2929.59804344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66718028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01179121 eigenvalues EBANDS = -734.72261258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.83963506 eV energy without entropy = -93.85142628 energy(sigma->0) = -93.84356547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4693670E+01 (-0.4681282E+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 = 1137.07723147 -Hartree energ DENC = -2929.59804344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66718028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159843 eigenvalues EBANDS = -739.41608974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.53330501 eV energy without entropy = -98.54490344 energy(sigma->0) = -98.53717115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1020225E+00 (-0.1019794E+00) number of electron 49.9999997 magnetization augmentation part 2.6628032 magnetization Broyden mixing: rms(total) = 0.21824E+01 rms(broyden)= 0.21815E+01 rms(prec ) = 0.26802E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -2929.59804344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66718028 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159798 eigenvalues EBANDS = -739.51811180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.63532752 eV energy without entropy = -98.64692550 energy(sigma->0) = -98.63919351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8230854E+01 (-0.2872930E+01) number of electron 49.9999997 magnetization augmentation part 2.1128775 magnetization Broyden mixing: rms(total) = 0.11190E+01 rms(broyden)= 0.11187E+01 rms(prec ) = 0.12560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 1.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3028.35964359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14902404 PAW double counting = 3064.08884686 -3002.41716709 entropy T*S EENTRO = 0.01172971 eigenvalues EBANDS = -637.58964622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40447362 eV energy without entropy = -90.41620333 energy(sigma->0) = -90.40838353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8405206E+00 (-0.1760949E+00) number of electron 49.9999997 magnetization augmentation part 2.0277102 magnetization Broyden mixing: rms(total) = 0.46663E+00 rms(broyden)= 0.46657E+00 rms(prec ) = 0.57345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 1.1304 1.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3054.04423614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20387654 PAW double counting = 4611.18321321 -4549.61728830 entropy T*S EENTRO = 0.01163377 eigenvalues EBANDS = -613.01353477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56395303 eV energy without entropy = -89.57558680 energy(sigma->0) = -89.56783095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3790484E+00 (-0.5958455E-01) number of electron 49.9999997 magnetization augmentation part 2.0487280 magnetization Broyden mixing: rms(total) = 0.15388E+00 rms(broyden)= 0.15386E+00 rms(prec ) = 0.21690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 2.1616 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3069.04008772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42630841 PAW double counting = 5301.72956495 -5240.16173291 entropy T*S EENTRO = 0.01161369 eigenvalues EBANDS = -598.86295374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18490466 eV energy without entropy = -89.19651835 energy(sigma->0) = -89.18877589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8261013E-01 (-0.1229318E-01) number of electron 49.9999997 magnetization augmentation part 2.0518798 magnetization Broyden mixing: rms(total) = 0.42932E-01 rms(broyden)= 0.42910E-01 rms(prec ) = 0.90036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 2.3720 1.1209 1.1209 1.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3084.30366600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36480682 PAW double counting = 5568.13715786 -5506.61641609 entropy T*S EENTRO = 0.01161493 eigenvalues EBANDS = -584.40817471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10229452 eV energy without entropy = -89.11390946 energy(sigma->0) = -89.10616617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.1082162E-01 (-0.4833666E-02) number of electron 49.9999997 magnetization augmentation part 2.0401008 magnetization Broyden mixing: rms(total) = 0.33088E-01 rms(broyden)= 0.33074E-01 rms(prec ) = 0.58973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 2.3587 2.3587 0.9152 1.1293 1.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3093.49611490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74460410 PAW double counting = 5612.70434096 -5551.20074150 entropy T*S EENTRO = 0.01161711 eigenvalues EBANDS = -575.56756133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.09147290 eV energy without entropy = -89.10309000 energy(sigma->0) = -89.09534527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2402144E-02 (-0.1056721E-02) number of electron 49.9999997 magnetization augmentation part 2.0455531 magnetization Broyden mixing: rms(total) = 0.11732E-01 rms(broyden)= 0.11726E-01 rms(prec ) = 0.32037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 2.7255 2.2298 0.9671 1.1300 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3095.18820519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69017584 PAW double counting = 5545.17635312 -5483.63179554 entropy T*S EENTRO = 0.01161676 eigenvalues EBANDS = -573.86440270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.09387504 eV energy without entropy = -89.10549181 energy(sigma->0) = -89.09774730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2226238E-02 (-0.2985482E-03) number of electron 49.9999997 magnetization augmentation part 2.0463238 magnetization Broyden mixing: rms(total) = 0.11480E-01 rms(broyden)= 0.11478E-01 rms(prec ) = 0.22971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6321 2.7955 2.7955 1.4488 0.9444 1.1860 1.1271 1.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3097.78448112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76887132 PAW double counting = 5548.95888656 -5487.40790524 entropy T*S EENTRO = 0.01161666 eigenvalues EBANDS = -571.35547213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.09610128 eV energy without entropy = -89.10771795 energy(sigma->0) = -89.09997350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.5493650E-02 (-0.2079404E-03) number of electron 49.9999997 magnetization augmentation part 2.0451704 magnetization Broyden mixing: rms(total) = 0.64580E-02 rms(broyden)= 0.64557E-02 rms(prec ) = 0.11939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7246 3.8868 2.3577 2.3577 0.9322 1.1066 1.1066 1.0246 1.0246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3099.53515077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77699584 PAW double counting = 5541.10109951 -5479.54371661 entropy T*S EENTRO = 0.01161665 eigenvalues EBANDS = -569.62482222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10159493 eV energy without entropy = -89.11321159 energy(sigma->0) = -89.10546715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2295705E-02 (-0.6149994E-04) number of electron 49.9999997 magnetization augmentation part 2.0443981 magnetization Broyden mixing: rms(total) = 0.43751E-02 rms(broyden)= 0.43743E-02 rms(prec ) = 0.77987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7909 4.6412 2.5921 2.2964 0.9123 1.2025 1.2025 1.0845 1.0931 1.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.52713755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80850191 PAW double counting = 5551.20894483 -5489.65319825 entropy T*S EENTRO = 0.01161680 eigenvalues EBANDS = -568.66500105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10389064 eV energy without entropy = -89.11550744 energy(sigma->0) = -89.10776290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3181230E-02 (-0.8747756E-04) number of electron 49.9999997 magnetization augmentation part 2.0446462 magnetization Broyden mixing: rms(total) = 0.36273E-02 rms(broyden)= 0.36247E-02 rms(prec ) = 0.53616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8406 5.6672 2.7262 2.0433 1.7295 1.0659 1.0659 1.1437 1.1437 0.9103 0.9103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.71853542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79722966 PAW double counting = 5545.52949182 -5483.97476785 entropy T*S EENTRO = 0.01161698 eigenvalues EBANDS = -568.46448973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10707187 eV energy without entropy = -89.11868885 energy(sigma->0) = -89.11094419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.7313059E-03 (-0.1053134E-04) number of electron 49.9999997 magnetization augmentation part 2.0447565 magnetization Broyden mixing: rms(total) = 0.19706E-02 rms(broyden)= 0.19703E-02 rms(prec ) = 0.32373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9179 6.2751 2.9216 2.3141 1.9985 1.1177 1.1177 0.9264 1.0505 1.0505 1.1624 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.69635616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79238783 PAW double counting = 5546.23356673 -5484.67827501 entropy T*S EENTRO = 0.01161693 eigenvalues EBANDS = -568.48312615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10780317 eV energy without entropy = -89.11942010 energy(sigma->0) = -89.11167548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1068132E-02 (-0.2257856E-04) number of electron 49.9999997 magnetization augmentation part 2.0448435 magnetization Broyden mixing: rms(total) = 0.14380E-02 rms(broyden)= 0.14361E-02 rms(prec ) = 0.20819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9345 6.7680 3.2277 2.5326 2.0731 1.0671 1.0671 1.3740 1.1440 1.1440 0.9597 0.9597 0.8968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.73388872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79088253 PAW double counting = 5548.23518390 -5486.67991143 entropy T*S EENTRO = 0.01161687 eigenvalues EBANDS = -568.44513712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10887131 eV energy without entropy = -89.12048817 energy(sigma->0) = -89.11274359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.3083985E-03 (-0.3196132E-05) number of electron 49.9999997 magnetization augmentation part 2.0448852 magnetization Broyden mixing: rms(total) = 0.83718E-03 rms(broyden)= 0.83697E-03 rms(prec ) = 0.11733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9760 7.1802 3.7118 2.6119 2.1572 1.5023 1.0924 1.0924 1.1193 1.1193 1.1242 1.1242 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.71470930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78981621 PAW double counting = 5547.92435999 -5486.36917104 entropy T*S EENTRO = 0.01161687 eigenvalues EBANDS = -568.46347510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10917970 eV energy without entropy = -89.12079657 energy(sigma->0) = -89.11305199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.1683781E-03 (-0.3031207E-05) number of electron 49.9999997 magnetization augmentation part 2.0448958 magnetization Broyden mixing: rms(total) = 0.45341E-03 rms(broyden)= 0.45275E-03 rms(prec ) = 0.62805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0126 7.3915 4.2449 2.5770 2.3791 1.8484 1.0896 1.0896 1.1485 1.1485 1.2695 1.0726 1.0726 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.69963944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78902522 PAW double counting = 5547.97279670 -5486.41750496 entropy T*S EENTRO = 0.01161687 eigenvalues EBANDS = -568.47802513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10934808 eV energy without entropy = -89.12096496 energy(sigma->0) = -89.11322037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.7759002E-04 (-0.9586208E-06) number of electron 49.9999997 magnetization augmentation part 2.0447976 magnetization Broyden mixing: rms(total) = 0.33454E-03 rms(broyden)= 0.33439E-03 rms(prec ) = 0.44097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0121 7.6135 4.4939 2.8479 2.5618 1.9708 1.0698 1.0698 1.0900 1.0900 1.2881 1.1470 1.1470 0.9440 0.9440 0.9048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.69949344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78941697 PAW double counting = 5548.11122027 -5486.55617114 entropy T*S EENTRO = 0.01161688 eigenvalues EBANDS = -568.47839788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10942567 eV energy without entropy = -89.12104255 energy(sigma->0) = -89.11329797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2019122E-04 (-0.2845409E-06) number of electron 49.9999997 magnetization augmentation part 2.0447648 magnetization Broyden mixing: rms(total) = 0.26699E-03 rms(broyden)= 0.26696E-03 rms(prec ) = 0.34161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0273 7.7920 4.7680 2.9394 2.5461 2.0455 1.1114 1.1114 1.3641 1.3641 1.3457 1.1812 1.1812 0.9635 0.9635 0.8802 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.69900922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78945398 PAW double counting = 5547.94580662 -5486.39075009 entropy T*S EENTRO = 0.01161688 eigenvalues EBANDS = -568.47894669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10944586 eV energy without entropy = -89.12106274 energy(sigma->0) = -89.11331815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.9057375E-05 (-0.3269074E-06) number of electron 49.9999997 magnetization augmentation part 2.0447648 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.07723147 -Hartree energ DENC = -3100.69669316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78924259 PAW double counting = 5547.71350776 -5486.15835872 entropy T*S EENTRO = 0.01161686 eigenvalues EBANDS = -568.48115292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10945492 eV energy without entropy = -89.12107178 energy(sigma->0) = -89.11332721 -------------------------------------------------------------------------------------------------------- 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 -79.6107 2 -79.1477 3 -80.0306 4 -80.6469 5 -93.2435 6 -92.9391 7 -93.5286 8 -92.9752 9 -39.8254 10 -39.8254 11 -39.4614 12 -39.3983 13 -40.0863 14 -40.1000 15 -38.9069 16 -38.8727 17 -39.4043 18 -43.7330 E-fermi : -5.0603 XC(G=0): -2.5901 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0276 2.00000 2 -24.1913 2.00000 3 -23.6813 2.00000 4 -23.0022 2.00000 5 -14.7300 2.00000 6 -13.4752 2.00000 7 -13.1283 2.00000 8 -11.6999 2.00000 9 -10.6026 2.00000 10 -10.2608 2.00000 11 -9.6604 2.00000 12 -9.3068 2.00000 13 -9.2229 2.00000 14 -8.8860 2.00000 15 -8.4145 2.00000 16 -8.3407 2.00000 17 -8.2110 2.00000 18 -7.5649 2.00000 19 -7.3613 2.00000 20 -7.0160 2.00000 21 -6.7625 2.00000 22 -6.4349 2.00000 23 -6.2551 2.00000 24 -5.7665 2.00001 25 -5.2243 1.98997 26 -0.0662 -0.00000 27 0.1263 -0.00000 28 0.2198 -0.00000 29 0.6370 0.00000 30 0.8864 0.00000 31 1.0911 0.00000 32 1.3287 0.00000 33 1.5266 0.00000 34 1.6058 0.00000 35 1.6172 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.0282 2.00000 2 -24.1917 2.00000 3 -23.6819 2.00000 4 -23.0027 2.00000 5 -14.7302 2.00000 6 -13.4757 2.00000 7 -13.1285 2.00000 8 -11.7005 2.00000 9 -10.6021 2.00000 10 -10.2613 2.00000 11 -9.6612 2.00000 12 -9.3071 2.00000 13 -9.2244 2.00000 14 -8.8852 2.00000 15 -8.4152 2.00000 16 -8.3411 2.00000 17 -8.2119 2.00000 18 -7.5656 2.00000 19 -7.3622 2.00000 20 -7.0174 2.00000 21 -6.7636 2.00000 22 -6.4361 2.00000 23 -6.2557 2.00000 24 -5.7680 2.00001 25 -5.2253 1.99243 26 0.0589 -0.00000 27 0.1893 -0.00000 28 0.2383 -0.00000 29 0.6227 0.00000 30 0.6905 0.00000 31 1.0335 0.00000 32 1.1557 0.00000 33 1.4720 0.00000 34 1.5356 0.00000 35 1.7175 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1314.03677 -3608.16792 -1040.10596 127.95081 163.21692 1168.90062 n-local 13.20346 14.91465 15.96538 -1.83603 1.08841 2.03570 augment 8.02543 6.08372 8.01565 0.57440 0.26045 0.39439 Kinetic 758.40259 716.43955 764.28101 6.62415 5.70289 13.24837 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.0503787 -3.9652426 -2.6861310 0.9741239 -0.7485487 -1.4216047 in kB -3.2850703 -6.3530219 -4.3036582 1.5607193 -1.1993078 -2.2776628 external PRESSURE = -4.6472501 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 ----------------------------------------------------------------------------------------------- -.472E+02 0.204E+03 0.725E+02 0.510E+02 -.224E+03 -.825E+02 -.391E+01 0.205E+02 0.101E+02 0.105E-03 -.296E-03 -.359E-03 -.881E+02 -.340E+02 0.142E+03 0.811E+02 0.344E+02 -.151E+03 0.698E+01 -.390E+00 0.935E+01 -.213E-03 0.248E-03 -.107E-03 0.567E+02 0.721E+02 -.187E+03 -.484E+02 -.799E+02 0.203E+03 -.827E+01 0.773E+01 -.167E+02 -.175E-03 0.287E-03 -.538E-03 0.889E+02 -.116E+03 -.794E+01 -.806E+02 0.103E+03 -.812E+00 -.829E+01 0.129E+02 0.879E+01 0.385E-03 -.567E-03 -.187E-03 0.118E+03 0.142E+03 -.139E+02 -.121E+03 -.145E+03 0.133E+02 0.248E+01 0.288E+01 0.582E+00 -.320E-04 -.721E-03 -.655E-03 -.176E+03 0.654E+02 0.468E+02 0.179E+03 -.651E+02 -.468E+02 -.321E+01 0.137E+00 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-0.094612 0.040129 3.30954 2.27250 5.73887 0.240992 0.071133 -0.027079 5.89303 3.27487 4.43148 0.084180 0.504688 -0.074895 2.88541 5.16906 6.85861 -0.140991 0.049065 0.042619 5.03422 6.42309 4.30476 0.196306 0.363603 -0.372164 3.28554 1.09966 6.63381 -0.033730 -0.161400 0.051380 2.14850 2.32838 4.82007 -0.134066 0.000721 -0.036839 6.53803 2.74761 3.18749 -0.110351 0.029481 0.172328 6.87881 3.40127 5.55896 -0.106851 -0.140727 -0.118634 1.43139 5.38747 6.80559 -0.334549 -0.050734 0.089347 3.48077 5.70800 8.09398 0.138449 0.051605 0.144334 3.92930 7.64925 4.27533 0.322099 -0.232121 -0.051291 5.32703 6.78861 2.88177 0.333817 -0.087892 -0.008979 5.99642 6.96535 5.33125 -0.175777 -0.137627 -0.268693 3.25454 6.92619 5.14480 -0.295210 -0.098509 0.351337 ----------------------------------------------------------------------------------- total drift: 0.017416 -0.012501 -0.021576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1094549204 eV energy without entropy= -89.1210717845 energy(sigma->0) = -89.11332721 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.965 0.006 4.209 2 1.233 2.971 0.004 4.208 3 1.236 2.974 0.005 4.216 4 1.247 2.962 0.007 4.217 5 0.675 0.956 0.300 1.931 6 0.668 0.947 0.304 1.919 7 0.678 0.968 0.298 1.945 8 0.657 0.885 0.229 1.771 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.151 12 0.151 0.001 0.000 0.151 13 0.154 0.001 0.000 0.155 14 0.153 0.001 0.000 0.154 15 0.148 0.001 0.000 0.149 16 0.152 0.001 0.000 0.152 17 0.149 0.001 0.000 0.149 18 0.131 0.006 0.000 0.137 -------------------------------------------------- tot 9.13 15.64 1.15 25.92 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.752 User time (sec): 157.868 System time (sec): 0.884 Elapsed time (sec): 159.211 Maximum memory used (kb): 890324. Average memory used (kb): N/A Minor page faults: 170218 Major page faults: 0 Voluntary context switches: 4860