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 23:39:05 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.222 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 1.63 5 1.66 4 0.346 0.599 0.552- 18 1.03 7 1.67 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 0.328 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 1.63 4 1.67 8 0.503 0.642 0.431- 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 0.810- 7 1.47 15 0.393 0.765 0.427- 8 1.65 16 0.533 0.679 0.288- 8 1.50 17 0.600 0.697 0.533- 8 1.51 18 0.326 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) 0.468485960 0.222461190 0.483962050 0.526555470 0.476261520 0.415197130 0.329499220 0.360260560 0.672976020 0.346296630 0.599289720 0.552102900 0.330989270 0.227394980 0.573803930 0.589316400 0.327549440 0.443103670 0.288505160 0.517023550 0.685950090 0.503412190 0.642268130 0.430591120 0.328624640 0.110157070 0.663469920 0.214735660 0.232832210 0.481904160 0.653815830 0.274626640 0.318800650 0.687963090 0.340225190 0.555858930 0.143151720 0.538680000 0.680781240 0.347872260 0.570732720 0.809571550 0.393027710 0.764708020 0.427275970 0.532558450 0.678961730 0.288392470 0.599651960 0.696546280 0.533157070 0.325624500 0.692539020 0.514159110 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) 0.46848596 0.22246119 0.48396205 0.52655547 0.47626152 0.41519713 0.32949922 0.36026056 0.67297602 0.34629663 0.59928972 0.55210290 0.33098927 0.22739498 0.57380393 0.58931640 0.32754944 0.44310367 0.28850516 0.51702355 0.68595009 0.50341219 0.64226813 0.43059112 0.32862464 0.11015707 0.66346992 0.21473566 0.23283221 0.48190416 0.65381583 0.27462664 0.31880065 0.68796309 0.34022519 0.55585893 0.14315172 0.53868000 0.68078124 0.34787226 0.57073272 0.80957155 0.39302771 0.76470802 0.42727597 0.53255845 0.67896173 0.28839247 0.59965196 0.69654628 0.53315707 0.32562450 0.69253902 0.51415911 position of ions in cartesian coordinates (Angst): 4.68485960 2.22461190 4.83962050 5.26555470 4.76261520 4.15197130 3.29499220 3.60260560 6.72976020 3.46296630 5.99289720 5.52102900 3.30989270 2.27394980 5.73803930 5.89316400 3.27549440 4.43103670 2.88505160 5.17023550 6.85950090 5.03412190 6.42268130 4.30591120 3.28624640 1.10157070 6.63469920 2.14735660 2.32832210 4.81904160 6.53815830 2.74626640 3.18800650 6.87963090 3.40225190 5.55858930 1.43151720 5.38680000 6.80781240 3.47872260 5.70732720 8.09571550 3.93027710 7.64708020 4.27275970 5.32558450 6.78961730 2.88392470 5.99651960 6.96546280 5.33157070 3.25624500 6.92539020 5.14159110 -------------------------------------------------------------------------------------------------------- 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 4062 (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) : 0.3732195E+03 (-0.1430925E+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 = 1137.46080785 -Hartree energ DENC = -2929.96328514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66958665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01088431 eigenvalues EBANDS = -267.68335013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.21946153 eV energy without entropy = 373.20857722 energy(sigma->0) = 373.21583343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3692246E+03 (-0.3572693E+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 = 1137.46080785 -Hartree energ DENC = -2929.96328514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66958665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00332748 eigenvalues EBANDS = -636.90034945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.99490538 eV energy without entropy = 3.99157790 energy(sigma->0) = 3.99379622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9783162E+02 (-0.9747734E+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 = 1137.46080785 -Hartree energ DENC = -2929.96328514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66958665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01178966 eigenvalues EBANDS = -734.74042831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.83671131 eV energy without entropy = -93.84850097 energy(sigma->0) = -93.84064119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4695083E+01 (-0.4682519E+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 = 1137.46080785 -Hartree energ DENC = -2929.96328514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66958665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159822 eigenvalues EBANDS = -739.43531945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.53179389 eV energy without entropy = -98.54339210 energy(sigma->0) = -98.53565996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1017854E+00 (-0.1017439E+00) number of electron 49.9999999 magnetization augmentation part 2.6626841 magnetization Broyden mixing: rms(total) = 0.21827E+01 rms(broyden)= 0.21818E+01 rms(prec ) = 0.26805E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -2929.96328514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66958665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159797 eigenvalues EBANDS = -739.53710459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.63357927 eV energy without entropy = -98.64517724 energy(sigma->0) = -98.63744526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8230756E+01 (-0.2872519E+01) number of electron 49.9999999 magnetization augmentation part 2.1127979 magnetization Broyden mixing: rms(total) = 0.11194E+01 rms(broyden)= 0.11190E+01 rms(prec ) = 0.12563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 1.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3028.73123200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.15158538 PAW double counting = 3064.73826467 -3003.06683934 entropy T*S EENTRO = 0.01173187 eigenvalues EBANDS = -637.60229291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40282327 eV energy without entropy = -90.41455515 energy(sigma->0) = -90.40673390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8405049E+00 (-0.1763600E+00) number of electron 49.9999999 magnetization augmentation part 2.0275092 magnetization Broyden mixing: rms(total) = 0.46668E+00 rms(broyden)= 0.46662E+00 rms(prec ) = 0.57348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 1.1308 1.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3054.42953469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20704406 PAW double counting = 4613.22636461 -4551.66080262 entropy T*S EENTRO = 0.01163353 eigenvalues EBANDS = -613.01298235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56231842 eV energy without entropy = -89.57395195 energy(sigma->0) = -89.56619626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3789317E+00 (-0.5963574E-01) number of electron 49.9999999 magnetization augmentation part 2.0486769 magnetization Broyden mixing: rms(total) = 0.15393E+00 rms(broyden)= 0.15392E+00 rms(prec ) = 0.21697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4547 2.1619 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3069.41503272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42838770 PAW double counting = 5303.59295975 -5242.02529190 entropy T*S EENTRO = 0.01161354 eigenvalues EBANDS = -598.87198214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18338673 eV energy without entropy = -89.19500027 energy(sigma->0) = -89.18725791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8273223E-01 (-0.1228847E-01) number of electron 49.9999999 magnetization augmentation part 2.0517635 magnetization Broyden mixing: rms(total) = 0.42930E-01 rms(broyden)= 0.42909E-01 rms(prec ) = 0.90023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 2.3717 1.1203 1.1203 1.3686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3084.69791669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36802020 PAW double counting = 5570.89269171 -5509.37236293 entropy T*S EENTRO = 0.01161474 eigenvalues EBANDS = -584.39866058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10065450 eV energy without entropy = -89.11226924 energy(sigma->0) = -89.10452608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.1081385E-01 (-0.4831815E-02) number of electron 49.9999999 magnetization augmentation part 2.0399887 magnetization Broyden mixing: rms(total) = 0.33081E-01 rms(broyden)= 0.33067E-01 rms(prec ) = 0.58957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 2.3581 2.3581 0.9152 1.1288 1.1288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3093.88834994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74759189 PAW double counting = 5615.42227333 -5553.91898783 entropy T*S EENTRO = 0.01161683 eigenvalues EBANDS = -575.55994398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.08984065 eV energy without entropy = -89.10145749 energy(sigma->0) = -89.09371293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2403751E-02 (-0.1049957E-02) number of electron 49.9999999 magnetization augmentation part 2.0454110 magnetization Broyden mixing: rms(total) = 0.11713E-01 rms(broyden)= 0.11707E-01 rms(prec ) = 0.32035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 2.7264 2.2263 0.9673 1.1340 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3095.58510535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69360982 PAW double counting = 5547.92418863 -5486.37997402 entropy T*S EENTRO = 0.01161653 eigenvalues EBANDS = -573.85253907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.09224441 eV energy without entropy = -89.10386094 energy(sigma->0) = -89.09611658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2242849E-02 (-0.3004861E-03) number of electron 49.9999999 magnetization augmentation part 2.0462067 magnetization Broyden mixing: rms(total) = 0.11472E-01 rms(broyden)= 0.11470E-01 rms(prec ) = 0.22948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6308 2.7945 2.7945 1.4386 0.9454 1.1906 1.1262 1.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3098.18923044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77238792 PAW double counting = 5551.63056508 -5490.07983501 entropy T*S EENTRO = 0.01161643 eigenvalues EBANDS = -571.33595027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.09448725 eV energy without entropy = -89.10610368 energy(sigma->0) = -89.09835940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 804 total energy-change (2. order) :-0.5468353E-02 (-0.2028779E-03) number of electron 49.9999999 magnetization augmentation part 2.0450924 magnetization Broyden mixing: rms(total) = 0.64635E-02 rms(broyden)= 0.64613E-02 rms(prec ) = 0.11958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7251 3.8900 2.3579 2.3579 0.9325 1.1046 1.1046 1.0266 1.0266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3099.92104784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77959107 PAW double counting = 5543.42714904 -5481.86995571 entropy T*S EENTRO = 0.01161639 eigenvalues EBANDS = -569.62326761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.09995561 eV energy without entropy = -89.11157200 energy(sigma->0) = -89.10382774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2312582E-02 (-0.6245033E-04) number of electron 49.9999999 magnetization augmentation part 2.0442851 magnetization Broyden mixing: rms(total) = 0.43721E-02 rms(broyden)= 0.43712E-02 rms(prec ) = 0.77907E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7941 4.6588 2.6018 2.2885 0.9132 1.0955 1.2012 1.2012 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3100.92874518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81175374 PAW double counting = 5553.85689622 -5492.30142882 entropy T*S EENTRO = 0.01161655 eigenvalues EBANDS = -568.64831974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10226819 eV energy without entropy = -89.11388473 energy(sigma->0) = -89.10614037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3184509E-02 (-0.8587541E-04) number of electron 49.9999999 magnetization augmentation part 2.0445244 magnetization Broyden mixing: rms(total) = 0.35748E-02 rms(broyden)= 0.35723E-02 rms(prec ) = 0.52968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8426 5.6786 2.7293 2.0344 1.7498 1.0658 1.0658 1.1424 1.1424 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.12054827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80046084 PAW double counting = 5548.16884323 -5486.61441785 entropy T*S EENTRO = 0.01161674 eigenvalues EBANDS = -568.44736642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10545270 eV energy without entropy = -89.11706943 energy(sigma->0) = -89.10932494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.7357698E-03 (-0.1022128E-04) number of electron 49.9999999 magnetization augmentation part 2.0446424 magnetization Broyden mixing: rms(total) = 0.19612E-02 rms(broyden)= 0.19610E-02 rms(prec ) = 0.32208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9209 6.2883 2.9296 2.3098 2.0087 1.1196 1.1196 0.9269 1.0504 1.0504 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.09763231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79561018 PAW double counting = 5548.86430474 -5487.30928655 entropy T*S EENTRO = 0.01161667 eigenvalues EBANDS = -568.46676025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10618847 eV energy without entropy = -89.11780514 energy(sigma->0) = -89.11006069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1059516E-02 (-0.2253193E-04) number of electron 49.9999999 magnetization augmentation part 2.0447357 magnetization Broyden mixing: rms(total) = 0.14490E-02 rms(broyden)= 0.14470E-02 rms(prec ) = 0.20930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9350 6.7636 3.2268 2.5348 2.0665 1.0705 1.0705 1.3803 1.1454 1.1454 0.9593 0.9593 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.13394552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79408999 PAW double counting = 5550.84424372 -5489.28921913 entropy T*S EENTRO = 0.01161661 eigenvalues EBANDS = -568.42999270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10724798 eV energy without entropy = -89.11886459 energy(sigma->0) = -89.11112019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3054611E-03 (-0.3281246E-05) number of electron 49.9999999 magnetization augmentation part 2.0447716 magnetization Broyden mixing: rms(total) = 0.81416E-03 rms(broyden)= 0.81394E-03 rms(prec ) = 0.11448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9765 7.1784 3.7138 2.6135 2.1580 1.5127 1.0905 1.0905 1.1196 1.1196 1.1231 1.1231 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.11610448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79312115 PAW double counting = 5550.52759054 -5488.97267533 entropy T*S EENTRO = 0.01161661 eigenvalues EBANDS = -568.44706099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10755344 eV energy without entropy = -89.11917006 energy(sigma->0) = -89.11142565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.1656395E-03 (-0.2797162E-05) number of electron 49.9999999 magnetization augmentation part 2.0447830 magnetization Broyden mixing: rms(total) = 0.41972E-03 rms(broyden)= 0.41909E-03 rms(prec ) = 0.58962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 7.4084 4.2485 2.5790 2.3747 1.8269 1.0912 1.0912 1.1491 1.1491 1.2928 1.0737 1.0737 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.10023149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79227424 PAW double counting = 5550.59428546 -5489.03925099 entropy T*S EENTRO = 0.01161662 eigenvalues EBANDS = -568.46237196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10771908 eV energy without entropy = -89.11933570 energy(sigma->0) = -89.11159129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.7852182E-04 (-0.9883461E-06) number of electron 49.9999999 magnetization augmentation part 2.0446828 magnetization Broyden mixing: rms(total) = 0.32838E-03 rms(broyden)= 0.32822E-03 rms(prec ) = 0.43418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0077 7.5939 4.4873 2.8327 2.5765 1.9686 1.0666 1.0666 1.2979 1.0794 1.0794 1.1418 1.1418 0.9397 0.9397 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.10026557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79267685 PAW double counting = 5550.71069321 -5489.15591516 entropy T*S EENTRO = 0.01161663 eigenvalues EBANDS = -568.46256261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10779761 eV energy without entropy = -89.11941423 energy(sigma->0) = -89.11166981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1948419E-04 (-0.2709398E-06) number of electron 49.9999999 magnetization augmentation part 2.0446530 magnetization Broyden mixing: rms(total) = 0.28093E-03 rms(broyden)= 0.28090E-03 rms(prec ) = 0.35913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0267 7.7751 4.7721 2.9222 2.5592 2.0450 1.1142 1.1142 1.3780 1.3780 1.3244 1.1757 1.1757 0.9613 0.9613 0.8852 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.09949120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79269747 PAW double counting = 5550.55435352 -5488.99956659 entropy T*S EENTRO = 0.01161662 eigenvalues EBANDS = -568.46338596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10781709 eV energy without entropy = -89.11943371 energy(sigma->0) = -89.11168930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.9131162E-05 (-0.3262116E-06) number of electron 49.9999999 magnetization augmentation part 2.0446530 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.46080785 -Hartree energ DENC = -3101.09725287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79249085 PAW double counting = 5550.32566257 -5488.77078674 entropy T*S EENTRO = 0.01161661 eigenvalues EBANDS = -568.46551568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.10782622 eV energy without entropy = -89.11944283 energy(sigma->0) = -89.11169842 -------------------------------------------------------------------------------------------------------- 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 -79.6048 2 -79.1545 3 -80.0238 4 -80.6473 5 -93.2363 6 -92.9397 7 -93.5244 8 -92.9820 9 -39.8122 10 -39.8143 11 -39.4607 12 -39.3985 13 -40.0889 14 -40.1009 15 -38.9261 16 -38.8774 17 -39.4156 18 -43.7236 E-fermi : -5.0657 XC(G=0): -2.5898 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0270 2.00000 2 -24.1845 2.00000 3 -23.6766 2.00000 4 -23.0068 2.00000 5 -14.7375 2.00000 6 -13.4709 2.00000 7 -13.1294 2.00000 8 -11.6947 2.00000 9 -10.6045 2.00000 10 -10.2607 2.00000 11 -9.6558 2.00000 12 -9.3055 2.00000 13 -9.2250 2.00000 14 -8.8877 2.00000 15 -8.4097 2.00000 16 -8.3420 2.00000 17 -8.2072 2.00000 18 -7.5606 2.00000 19 -7.3593 2.00000 20 -7.0154 2.00000 21 -6.7682 2.00000 22 -6.4361 2.00000 23 -6.2529 2.00000 24 -5.7720 2.00001 25 -5.2297 1.99001 26 -0.0660 -0.00000 27 0.1243 -0.00000 28 0.2229 -0.00000 29 0.6396 0.00000 30 0.8878 0.00000 31 1.0907 0.00000 32 1.3283 0.00000 33 1.5289 0.00000 34 1.6067 0.00000 35 1.6167 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.0276 2.00000 2 -24.1849 2.00000 3 -23.6772 2.00000 4 -23.0072 2.00000 5 -14.7377 2.00000 6 -13.4714 2.00000 7 -13.1297 2.00000 8 -11.6953 2.00000 9 -10.6039 2.00000 10 -10.2612 2.00000 11 -9.6566 2.00000 12 -9.3058 2.00000 13 -9.2265 2.00000 14 -8.8870 2.00000 15 -8.4104 2.00000 16 -8.3423 2.00000 17 -8.2081 2.00000 18 -7.5612 2.00000 19 -7.3602 2.00000 20 -7.0168 2.00000 21 -6.7692 2.00000 22 -6.4374 2.00000 23 -6.2534 2.00000 24 -5.7735 2.00001 25 -5.2307 1.99249 26 0.0567 -0.00000 27 0.1905 -0.00000 28 0.2413 -0.00000 29 0.6230 0.00000 30 0.6934 0.00000 31 1.0336 0.00000 32 1.1568 0.00000 33 1.4727 0.00000 34 1.5343 0.00000 35 1.7173 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1313.16973 -3607.75277 -1042.21446 128.00353 162.26515 1169.31160 n-local 13.22823 14.90558 15.99728 -1.85608 1.10782 2.01743 augment 8.02105 6.09356 8.00836 0.57381 0.25753 0.39485 Kinetic 758.37575 716.57804 764.21946 6.60084 5.69612 13.21590 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.0322101 -3.9784234 -2.6492683 0.9377325 -0.7462824 -1.4605177 in kB -3.2559610 -6.3741398 -4.2445977 1.5024138 -1.1956768 -2.3400084 external PRESSURE = -4.6248995 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 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-0.049172 0.006347 3.30989 2.27395 5.73804 0.215624 0.047289 -0.023099 5.89316 3.27549 4.43104 0.075095 0.455793 -0.061454 2.88505 5.17024 6.85950 -0.136345 0.010748 0.052025 5.03412 6.42268 4.30591 0.207101 0.336821 -0.378805 3.28625 1.10157 6.63470 -0.035620 -0.154646 0.043088 2.14736 2.32832 4.81904 -0.117860 0.002309 -0.023995 6.53816 2.74627 3.18801 -0.108084 0.032793 0.169502 6.87963 3.40225 5.55859 -0.114982 -0.140524 -0.123312 1.43152 5.38680 6.80781 -0.348625 -0.046438 0.083880 3.47872 5.70733 8.09572 0.145648 0.057236 0.152841 3.93028 7.64708 4.27276 0.300752 -0.227760 -0.034756 5.32558 6.78962 2.88392 0.344602 -0.090198 -0.024379 5.99652 6.96546 5.33157 -0.176138 -0.139243 -0.265537 3.25625 6.92539 5.14159 -0.292024 -0.112320 0.361779 ----------------------------------------------------------------------------------- total drift: 0.017592 -0.012117 -0.017055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1078262212 eV energy without entropy= -89.1194428297 energy(sigma->0) = -89.11169842 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.964 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 0.299 1.946 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): 158.365 User time (sec): 157.493 System time (sec): 0.872 Elapsed time (sec): 158.480 Maximum memory used (kb): 888808. Average memory used (kb): N/A Minor page faults: 171922 Major page faults: 0 Voluntary context switches: 2934