vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:49:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.466 0.242 0.487- 6 1.65 5 1.65 2 0.527 0.493 0.410- 6 1.63 8 1.64 3 0.312 0.352 0.681- 5 1.64 7 1.65 4 0.329 0.599 0.575- 18 0.97 7 1.65 5 0.327 0.228 0.575- 10 1.49 9 1.49 3 1.64 1 1.65 6 0.587 0.344 0.441- 12 1.49 11 1.49 2 1.63 1 1.65 7 0.272 0.511 0.702- 14 1.48 13 1.49 4 1.65 3 1.65 8 0.539 0.656 0.402- 16 1.47 17 1.48 15 1.50 2 1.64 9 0.332 0.103 0.655- 5 1.49 10 0.211 0.228 0.481- 5 1.49 11 0.645 0.281 0.319- 6 1.49 12 0.687 0.354 0.550- 6 1.49 13 0.125 0.526 0.708- 7 1.49 14 0.341 0.557 0.825- 7 1.48 15 0.411 0.735 0.400- 8 1.50 16 0.597 0.687 0.270- 8 1.47 17 0.626 0.705 0.512- 8 1.48 18 0.277 0.673 0.538- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466034310 0.241926250 0.487362480 0.527454750 0.492769840 0.409682530 0.312447990 0.352159880 0.680742910 0.328647000 0.599347120 0.574756680 0.326697130 0.228338750 0.574850120 0.586601150 0.343843340 0.440673500 0.272479490 0.510724710 0.701808760 0.538618850 0.656397550 0.402316730 0.331913600 0.102593650 0.655258500 0.210686690 0.227868760 0.481424230 0.645472030 0.280905110 0.318705070 0.687146910 0.353695870 0.550172820 0.124715950 0.526322000 0.708420700 0.340658390 0.556548680 0.825432140 0.411044020 0.734870120 0.399789730 0.597047530 0.686507470 0.270338590 0.625765260 0.704915130 0.511501230 0.276655000 0.672783680 0.537821280 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) 0.46603431 0.24192625 0.48736248 0.52745475 0.49276984 0.40968253 0.31244799 0.35215988 0.68074291 0.32864700 0.59934712 0.57475668 0.32669713 0.22833875 0.57485012 0.58660115 0.34384334 0.44067350 0.27247949 0.51072471 0.70180876 0.53861885 0.65639755 0.40231673 0.33191360 0.10259365 0.65525850 0.21068669 0.22786876 0.48142423 0.64547203 0.28090511 0.31870507 0.68714691 0.35369587 0.55017282 0.12471595 0.52632200 0.70842070 0.34065839 0.55654868 0.82543214 0.41104402 0.73487012 0.39978973 0.59704753 0.68650747 0.27033859 0.62576526 0.70491513 0.51150123 0.27665500 0.67278368 0.53782128 position of ions in cartesian coordinates (Angst): 4.66034310 2.41926250 4.87362480 5.27454750 4.92769840 4.09682530 3.12447990 3.52159880 6.80742910 3.28647000 5.99347120 5.74756680 3.26697130 2.28338750 5.74850120 5.86601150 3.43843340 4.40673500 2.72479490 5.10724710 7.01808760 5.38618850 6.56397550 4.02316730 3.31913600 1.02593650 6.55258500 2.10686690 2.27868760 4.81424230 6.45472030 2.80905110 3.18705070 6.87146910 3.53695870 5.50172820 1.24715950 5.26322000 7.08420700 3.40658390 5.56548680 8.25432140 4.11044020 7.34870120 3.99789730 5.97047530 6.86507470 2.70338590 6.25765260 7.04915130 5.11501230 2.76655000 6.72783680 5.37821280 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4069 (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) : 0.3694068E+03 (-0.1431532E+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 = 1016.27246758 -Hartree energ DENC = -2809.18916684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12186075 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00856377 eigenvalues EBANDS = -270.51459626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.40681944 eV energy without entropy = 369.41538321 energy(sigma->0) = 369.40967403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3650467E+03 (-0.3517991E+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 = 1016.27246758 -Hartree energ DENC = -2809.18916684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12186075 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146639 eigenvalues EBANDS = -635.57135547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.36009040 eV energy without entropy = 4.35862401 energy(sigma->0) = 4.35960160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1000193E+03 (-0.9969745E+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 = 1016.27246758 -Hartree energ DENC = -2809.18916684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12186075 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02331658 eigenvalues EBANDS = -735.61252522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65922916 eV energy without entropy = -95.68254574 energy(sigma->0) = -95.66700136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4345741E+01 (-0.4334655E+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 = 1016.27246758 -Hartree energ DENC = -2809.18916684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12186075 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03194731 eigenvalues EBANDS = -739.96689737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.00497059 eV energy without entropy = -100.03691790 energy(sigma->0) = -100.01561969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8350408E-01 (-0.8346500E-01) number of electron 50.0000044 magnetization augmentation part 2.6744230 magnetization Broyden mixing: rms(total) = 0.22268E+01 rms(broyden)= 0.22258E+01 rms(prec ) = 0.27370E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2809.18916684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12186075 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03125741 eigenvalues EBANDS = -740.04971154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08847466 eV energy without entropy = -100.11973207 energy(sigma->0) = -100.09889380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8594180E+01 (-0.3032393E+01) number of electron 50.0000035 magnetization augmentation part 2.1175329 magnetization Broyden mixing: rms(total) = 0.11629E+01 rms(broyden)= 0.11626E+01 rms(prec ) = 0.12998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1798 1.1798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2912.24849886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.80422827 PAW double counting = 3110.41001013 -3048.82712680 entropy T*S EENTRO = 0.02868117 eigenvalues EBANDS = -633.56920709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.49429439 eV energy without entropy = -91.52297556 energy(sigma->0) = -91.50385478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8599874E+00 (-0.1784009E+00) number of electron 50.0000034 magnetization augmentation part 2.0302750 magnetization Broyden mixing: rms(total) = 0.48145E+00 rms(broyden)= 0.48139E+00 rms(prec ) = 0.59050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 1.1333 1.4158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2939.50243653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.92543284 PAW double counting = 4742.27194480 -4680.81501381 entropy T*S EENTRO = 0.02872312 eigenvalues EBANDS = -607.45057618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63430698 eV energy without entropy = -90.66303011 energy(sigma->0) = -90.64388136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4013303E+00 (-0.5650488E-01) number of electron 50.0000035 magnetization augmentation part 2.0522087 magnetization Broyden mixing: rms(total) = 0.16365E+00 rms(broyden)= 0.16363E+00 rms(prec ) = 0.22912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 2.1767 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2955.35525476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18810027 PAW double counting = 5472.46595367 -5411.01693570 entropy T*S EENTRO = 0.02911890 eigenvalues EBANDS = -592.45157784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23297668 eV energy without entropy = -90.26209558 energy(sigma->0) = -90.24268298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9370643E-01 (-0.1316678E-01) number of electron 50.0000035 magnetization augmentation part 2.0556380 magnetization Broyden mixing: rms(total) = 0.44087E-01 rms(broyden)= 0.44065E-01 rms(prec ) = 0.91172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4882 2.3543 1.1159 1.1159 1.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2971.50795773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18520731 PAW double counting = 5757.89560306 -5696.49931144 entropy T*S EENTRO = 0.02724145 eigenvalues EBANDS = -577.14767168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13927026 eV energy without entropy = -90.16651171 energy(sigma->0) = -90.14835074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8488534E-02 (-0.4569394E-02) number of electron 50.0000034 magnetization augmentation part 2.0456831 magnetization Broyden mixing: rms(total) = 0.33764E-01 rms(broyden)= 0.33750E-01 rms(prec ) = 0.60840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 2.2014 2.2014 0.9560 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2979.89524782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53411692 PAW double counting = 5792.99603637 -5731.61298327 entropy T*S EENTRO = 0.02634007 eigenvalues EBANDS = -569.08666278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13078172 eV energy without entropy = -90.15712179 energy(sigma->0) = -90.13956175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4501577E-02 (-0.1280846E-02) number of electron 50.0000035 magnetization augmentation part 2.0521247 magnetization Broyden mixing: rms(total) = 0.14674E-01 rms(broyden)= 0.14664E-01 rms(prec ) = 0.35303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 2.6321 2.2484 1.0255 1.0255 1.1151 1.1151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2981.70639160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48862144 PAW double counting = 5732.72631183 -5671.30119799 entropy T*S EENTRO = 0.02764972 eigenvalues EBANDS = -567.27789547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13528330 eV energy without entropy = -90.16293302 energy(sigma->0) = -90.14449987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1601188E-02 (-0.4377936E-03) number of electron 50.0000035 magnetization augmentation part 2.0503461 magnetization Broyden mixing: rms(total) = 0.12955E-01 rms(broyden)= 0.12953E-01 rms(prec ) = 0.25265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 2.6653 2.6653 0.9220 1.1719 1.1719 1.1196 1.1196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2984.85047429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60016691 PAW double counting = 5745.14548690 -5683.72001576 entropy T*S EENTRO = 0.02715689 eigenvalues EBANDS = -564.24682392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13688449 eV energy without entropy = -90.16404138 energy(sigma->0) = -90.14593679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.4559886E-02 (-0.5277656E-03) number of electron 50.0000034 magnetization augmentation part 2.0479400 magnetization Broyden mixing: rms(total) = 0.10173E-01 rms(broyden)= 0.10164E-01 rms(prec ) = 0.17299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 3.0109 2.4677 1.7011 1.1554 1.1554 0.9507 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2986.46867452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61171273 PAW double counting = 5733.94721389 -5672.51447538 entropy T*S EENTRO = 0.02530940 eigenvalues EBANDS = -562.65014927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14144437 eV energy without entropy = -90.16675378 energy(sigma->0) = -90.14988084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2474498E-02 (-0.1044817E-03) number of electron 50.0000035 magnetization augmentation part 2.0481396 magnetization Broyden mixing: rms(total) = 0.75621E-02 rms(broyden)= 0.75607E-02 rms(prec ) = 0.12184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6568 4.0042 2.4699 2.2593 1.1725 1.1725 0.9114 0.9935 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2987.35412033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63084155 PAW double counting = 5736.79785183 -5675.36165616 entropy T*S EENTRO = 0.02475822 eigenvalues EBANDS = -561.78921275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14391887 eV energy without entropy = -90.16867709 energy(sigma->0) = -90.15217161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2008838E-02 (-0.6282732E-04) number of electron 50.0000035 magnetization augmentation part 2.0484365 magnetization Broyden mixing: rms(total) = 0.30812E-02 rms(broyden)= 0.30769E-02 rms(prec ) = 0.67897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7462 4.8767 2.6459 2.1607 1.5634 1.1494 1.1494 0.9483 0.9483 1.0102 1.0102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2987.88316738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63677806 PAW double counting = 5734.47709715 -5673.04082105 entropy T*S EENTRO = 0.02423956 eigenvalues EBANDS = -561.26767281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14592771 eV energy without entropy = -90.17016727 energy(sigma->0) = -90.15400756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2149990E-02 (-0.3314577E-04) number of electron 50.0000035 magnetization augmentation part 2.0487446 magnetization Broyden mixing: rms(total) = 0.37465E-02 rms(broyden)= 0.37404E-02 rms(prec ) = 0.64950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7004 5.0677 2.5430 2.5430 1.5081 0.9809 0.9809 1.0704 1.0704 1.0577 1.0577 0.8246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2987.91174887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62624973 PAW double counting = 5732.91751802 -5671.48135956 entropy T*S EENTRO = 0.02313115 eigenvalues EBANDS = -561.22948693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14807770 eV energy without entropy = -90.17120885 energy(sigma->0) = -90.15578808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4838441E-03 (-0.9735262E-05) number of electron 50.0000035 magnetization augmentation part 2.0486860 magnetization Broyden mixing: rms(total) = 0.36840E-02 rms(broyden)= 0.36803E-02 rms(prec ) = 0.66427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 5.0581 2.5551 2.5551 1.4912 0.9779 0.9779 1.0680 1.0680 1.0689 1.0689 0.8077 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2988.00520978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62963893 PAW double counting = 5734.52574443 -5673.09012614 entropy T*S EENTRO = 0.02211598 eigenvalues EBANDS = -561.13834374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14856154 eV energy without entropy = -90.17067753 energy(sigma->0) = -90.15593354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.2631099E-04 (-0.5101218E-05) number of electron 50.0000035 magnetization augmentation part 2.0486820 magnetization Broyden mixing: rms(total) = 0.33566E-02 rms(broyden)= 0.33564E-02 rms(prec ) = 0.62337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 5.2711 2.6854 2.6854 1.0714 1.0109 1.0109 1.3687 1.3687 1.1823 1.1823 0.9483 0.8027 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2988.00380523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62956940 PAW double counting = 5734.44984644 -5673.01419667 entropy T*S EENTRO = 0.02223099 eigenvalues EBANDS = -561.13979894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14853523 eV energy without entropy = -90.17076622 energy(sigma->0) = -90.15594556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.8263791E-04 (-0.1954642E-04) number of electron 50.0000035 magnetization augmentation part 2.0492122 magnetization Broyden mixing: rms(total) = 0.50878E-02 rms(broyden)= 0.50860E-02 rms(prec ) = 0.74608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5864 5.3151 2.0330 2.6327 2.6327 1.0427 1.0427 1.2627 1.2627 1.2098 1.2098 0.9516 0.6693 0.6693 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2987.98885329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62747579 PAW double counting = 5736.07348200 -5674.63732905 entropy T*S EENTRO = 0.02331057 eigenvalues EBANDS = -561.15432266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14861787 eV energy without entropy = -90.17192844 energy(sigma->0) = -90.15638806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4059797E-05 (-0.9635043E-05) number of electron 50.0000035 magnetization augmentation part 2.0492122 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1016.27246758 -Hartree energ DENC = -2988.01991814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62954887 PAW double counting = 5738.27250396 -5676.83687660 entropy T*S EENTRO = 0.02378818 eigenvalues EBANDS = -561.12527885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14861381 eV energy without entropy = -90.17240199 energy(sigma->0) = -90.15654320 -------------------------------------------------------------------------------------------------------- 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 -79.5977 2 -79.5969 3 -79.6317 4 -79.7506 5 -93.0891 6 -93.0610 7 -93.0047 8 -92.5829 9 -39.6232 10 -39.6288 11 -39.5932 12 -39.6112 13 -39.5751 14 -39.4955 15 -39.5719 16 -39.3459 17 -39.6363 18 -44.0880 E-fermi : -5.6913 XC(G=0): -2.6129 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3181 2.00000 2 -23.9422 2.00000 3 -23.6622 2.00000 4 -23.2586 2.00000 5 -14.0675 2.00000 6 -13.3724 2.00000 7 -12.6638 2.00000 8 -11.5114 2.00000 9 -10.4685 2.00000 10 -9.9722 2.00000 11 -9.3723 2.00000 12 -9.2463 2.00000 13 -8.9189 2.00000 14 -8.8774 2.00000 15 -8.3313 2.00000 16 -8.1061 2.00000 17 -7.8754 2.00000 18 -7.3381 2.00000 19 -7.1961 2.00000 20 -6.9580 2.00000 21 -6.7532 2.00000 22 -6.3336 2.00005 23 -6.1481 2.00575 24 -6.0162 2.04388 25 -5.8402 1.94891 26 -0.0305 0.00000 27 0.2595 0.00000 28 0.5202 0.00000 29 0.6615 0.00000 30 0.8805 0.00000 31 1.2333 0.00000 32 1.3640 0.00000 33 1.5481 0.00000 34 1.6286 0.00000 35 1.7693 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3187 2.00000 2 -23.9427 2.00000 3 -23.6627 2.00000 4 -23.2590 2.00000 5 -14.0677 2.00000 6 -13.3727 2.00000 7 -12.6642 2.00000 8 -11.5121 2.00000 9 -10.4674 2.00000 10 -9.9732 2.00000 11 -9.3749 2.00000 12 -9.2462 2.00000 13 -8.9186 2.00000 14 -8.8769 2.00000 15 -8.3320 2.00000 16 -8.1069 2.00000 17 -7.8762 2.00000 18 -7.3384 2.00000 19 -7.1966 2.00000 20 -6.9602 2.00000 21 -6.7539 2.00000 22 -6.3354 2.00005 23 -6.1499 2.00555 24 -6.0126 2.04552 25 -5.8443 1.96125 26 0.1460 0.00000 27 0.3014 0.00000 28 0.5114 0.00000 29 0.6348 0.00000 30 0.7956 0.00000 31 1.0100 0.00000 32 1.3056 0.00000 33 1.4147 0.00000 34 1.6427 0.00000 35 1.7033 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.9426 2.00000 3 -23.6627 2.00000 4 -23.2591 2.00000 5 -14.0670 2.00000 6 -13.3726 2.00000 7 -12.6662 2.00000 8 -11.5121 2.00000 9 -10.4633 2.00000 10 -9.9741 2.00000 11 -9.3742 2.00000 12 -9.2531 2.00000 13 -8.9185 2.00000 14 -8.8731 2.00000 15 -8.3327 2.00000 16 -8.1089 2.00000 17 -7.8780 2.00000 18 -7.3388 2.00000 19 -7.1939 2.00000 20 -6.9586 2.00000 21 -6.7512 2.00000 22 -6.3269 2.00007 23 -6.1574 2.00477 24 -6.0183 2.04292 25 -5.8369 1.93865 26 0.0095 0.00000 27 0.3276 0.00000 28 0.4468 0.00000 29 0.6954 0.00000 30 0.9813 0.00000 31 1.0752 0.00000 32 1.2059 0.00000 33 1.5836 0.00000 34 1.6353 0.00000 35 1.7172 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3188 2.00000 2 -23.9425 2.00000 3 -23.6627 2.00000 4 -23.2591 2.00000 5 -14.0677 2.00000 6 -13.3726 2.00000 7 -12.6643 2.00000 8 -11.5121 2.00000 9 -10.4684 2.00000 10 -9.9728 2.00000 11 -9.3730 2.00000 12 -9.2467 2.00000 13 -8.9198 2.00000 14 -8.8775 2.00000 15 -8.3308 2.00000 16 -8.1080 2.00000 17 -7.8760 2.00000 18 -7.3382 2.00000 19 -7.1975 2.00000 20 -6.9590 2.00000 21 -6.7532 2.00000 22 -6.3339 2.00005 23 -6.1487 2.00569 24 -6.0172 2.04341 25 -5.8416 1.95336 26 0.0478 0.00000 27 0.2698 0.00000 28 0.5269 0.00000 29 0.6585 0.00000 30 0.7747 0.00000 31 1.2359 0.00000 32 1.3131 0.00000 33 1.4810 0.00000 34 1.6028 0.00000 35 1.7576 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.9427 2.00000 3 -23.6628 2.00000 4 -23.2590 2.00000 5 -14.0670 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-6.9589 2.00000 21 -6.7505 2.00000 22 -6.3264 2.00007 23 -6.1574 2.00477 24 -6.0185 2.04280 25 -5.8376 1.94082 26 0.0378 0.00000 27 0.3074 0.00000 28 0.5523 0.00000 29 0.7064 0.00000 30 0.9185 0.00000 31 1.0880 0.00000 32 1.3066 0.00000 33 1.4757 0.00000 34 1.5260 0.00000 35 1.5731 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3186 2.00000 2 -23.9426 2.00000 3 -23.6627 2.00000 4 -23.2591 2.00000 5 -14.0678 2.00000 6 -13.3727 2.00000 7 -12.6643 2.00000 8 -11.5123 2.00000 9 -10.4670 2.00000 10 -9.9732 2.00000 11 -9.3748 2.00000 12 -9.2460 2.00000 13 -8.9191 2.00000 14 -8.8768 2.00000 15 -8.3310 2.00000 16 -8.1082 2.00000 17 -7.8762 2.00000 18 -7.3379 2.00000 19 -7.1972 2.00000 20 -6.9603 2.00000 21 -6.7531 2.00000 22 -6.3345 2.00005 23 -6.1495 2.00559 24 -6.0131 2.04530 25 -5.8449 1.96292 26 0.1556 0.00000 27 0.3335 0.00000 28 0.5456 0.00000 29 0.6948 0.00000 30 0.8132 0.00000 31 1.0667 0.00000 32 1.2333 0.00000 33 1.4097 0.00000 34 1.5358 0.00000 35 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 14.43786 1174.62730 -172.79485 -28.38308 -136.35707 -669.31539 Hartree 776.56667 1563.47546 647.88798 -12.65127 -74.68957 -489.15369 E(xc) -204.43392 -203.58950 -204.60703 -0.07747 -0.25182 -0.43781 Local -1377.44070 -3283.58698 -1068.66417 33.05097 200.15519 1148.98540 n-local 15.11212 16.81096 16.45091 -0.87693 0.01102 1.51663 augment 7.82574 6.09955 8.01935 0.65489 0.60165 0.12360 Kinetic 757.91372 715.13225 765.03495 8.90856 10.39921 7.17416 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4854568 -3.4978982 -1.1398049 0.6256626 -0.1313717 -1.1070973 in kB -3.9821425 -5.6042532 -1.8261696 1.0024224 -0.2104807 -1.7737662 external PRESSURE = -3.8041885 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 ----------------------------------------------------------------------------------------------- -.491E+02 0.186E+03 0.665E+02 0.527E+02 -.203E+03 -.744E+02 -.375E+01 0.170E+02 0.803E+01 -.278E-01 0.156E-01 0.286E-01 -.533E+02 -.414E+02 0.122E+03 0.395E+02 0.388E+02 -.126E+03 0.138E+02 0.236E+01 0.443E+01 -.158E-01 0.200E-01 0.203E-01 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----------------------------------------------------------------------------------------------- 0.244E+02 -.269E+02 -.653E+01 0.568E-13 -.995E-13 0.284E-13 -.242E+02 0.268E+02 0.634E+01 -.111E+00 0.102E+00 0.181E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66034 2.41926 4.87362 -0.201539 0.012994 0.137570 5.27455 4.92770 4.09683 -0.028887 -0.278770 -0.168307 3.12448 3.52160 6.80743 -0.061258 0.422838 0.130611 3.28647 5.99347 5.74757 -0.066639 0.203525 -0.035841 3.26697 2.28339 5.74850 0.230529 -0.126884 -0.137718 5.86601 3.43843 4.40674 -0.112678 -0.187398 0.000587 2.72479 5.10725 7.01809 -0.134527 -0.224713 0.292625 5.38619 6.56398 4.02317 -0.143939 0.199109 -0.208997 3.31914 1.02594 6.55259 0.046743 0.074784 -0.112353 2.10687 2.27869 4.81424 0.014113 -0.009151 -0.045473 6.45472 2.80905 3.18705 -0.019562 0.166904 0.026761 6.87147 3.53696 5.50173 0.034350 0.011023 0.026499 1.24716 5.26322 7.08421 -0.083052 -0.032261 0.071634 3.40658 5.56549 8.25432 -0.025529 -0.082056 0.067709 4.11044 7.34870 3.99790 0.096405 -0.154705 -0.057820 5.97048 6.86507 2.70339 0.359145 0.092927 -0.281236 6.25765 7.04915 5.11501 0.085516 0.118506 0.173124 2.76655 6.72784 5.37821 0.010809 -0.206672 0.120626 ----------------------------------------------------------------------------------- total drift: 0.023332 -0.000379 -0.008352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1486138114 eV energy without entropy= -90.1724019918 energy(sigma->0) = -90.15654320 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.970 0.005 4.211 2 1.232 2.985 0.005 4.222 3 1.235 2.975 0.005 4.215 4 1.244 2.958 0.010 4.212 5 0.671 0.954 0.306 1.931 6 0.669 0.955 0.310 1.934 7 0.674 0.964 0.301 1.939 8 0.685 0.978 0.212 1.875 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.154 0.001 0.000 0.155 17 0.152 0.001 0.000 0.153 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 152.786 User time (sec): 152.038 System time (sec): 0.748 Elapsed time (sec): 152.903 Maximum memory used (kb): 887040. Average memory used (kb): N/A Minor page faults: 163193 Major page faults: 0 Voluntary context switches: 2369