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 00:04:07 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.223 0.486- 5 1.63 6 1.66 2 0.528 0.478 0.418- 6 1.62 8 1.69 3 0.328 0.358 0.674- 7 1.63 5 1.66 4 0.346 0.598 0.548- 18 1.02 7 1.68 8 2.03 5 0.332 0.225 0.575- 9 1.48 10 1.48 1 1.63 3 1.66 6 0.589 0.330 0.443- 12 1.49 11 1.49 2 1.62 1 1.66 7 0.289 0.516 0.683- 13 1.49 14 1.49 3 1.63 4 1.68 8 0.504 0.645 0.429- 16 1.48 17 1.49 15 1.64 2 1.69 4 2.03 9 0.327 0.106 0.663- 5 1.48 10 0.215 0.233 0.483- 5 1.48 11 0.653 0.277 0.319- 6 1.49 12 0.686 0.338 0.556- 6 1.49 13 0.142 0.540 0.677- 7 1.49 14 0.352 0.573 0.807- 7 1.49 15 0.394 0.768 0.432- 8 1.64 16 0.534 0.676 0.287- 8 1.48 17 0.599 0.696 0.532- 8 1.49 18 0.322 0.692 0.519- 4 1.02 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) 0.469161840 0.223434080 0.486493270 0.528007740 0.477902880 0.418069020 0.328244190 0.357832140 0.674458270 0.346377510 0.597617530 0.548185090 0.331877950 0.225320570 0.574734560 0.589406710 0.329815750 0.443475540 0.289026420 0.516255120 0.683453870 0.503578330 0.645116230 0.428508360 0.327336450 0.106027260 0.662545290 0.215404670 0.232740980 0.483080670 0.652687720 0.277363190 0.318974650 0.686433880 0.337737650 0.556079970 0.141877210 0.540252650 0.676836460 0.352082010 0.572612370 0.806703970 0.394321540 0.767651930 0.432415450 0.533520130 0.676436560 0.286652260 0.598755540 0.696086530 0.531658650 0.321986260 0.692314510 0.518732640 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) 0.46916184 0.22343408 0.48649327 0.52800774 0.47790288 0.41806902 0.32824419 0.35783214 0.67445827 0.34637751 0.59761753 0.54818509 0.33187795 0.22532057 0.57473456 0.58940671 0.32981575 0.44347554 0.28902642 0.51625512 0.68345387 0.50357833 0.64511623 0.42850836 0.32733645 0.10602726 0.66254529 0.21540467 0.23274098 0.48308067 0.65268772 0.27736319 0.31897465 0.68643388 0.33773765 0.55607997 0.14187721 0.54025265 0.67683646 0.35208201 0.57261237 0.80670397 0.39432154 0.76765193 0.43241545 0.53352013 0.67643656 0.28665226 0.59875554 0.69608653 0.53165865 0.32198626 0.69231451 0.51873264 position of ions in cartesian coordinates (Angst): 4.69161840 2.23434080 4.86493270 5.28007740 4.77902880 4.18069020 3.28244190 3.57832140 6.74458270 3.46377510 5.97617530 5.48185090 3.31877950 2.25320570 5.74734560 5.89406710 3.29815750 4.43475540 2.89026420 5.16255120 6.83453870 5.03578330 6.45116230 4.28508360 3.27336450 1.06027260 6.62545290 2.15404670 2.32740980 4.83080670 6.52687720 2.77363190 3.18974650 6.86433880 3.37737650 5.56079970 1.41877210 5.40252650 6.76836460 3.52082010 5.72612370 8.06703970 3.94321540 7.67651930 4.32415450 5.33520130 6.76436560 2.86652260 5.98755540 6.96086530 5.31658650 3.21986260 6.92314510 5.18732640 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 Maximum index for augmentation-charges 4067 (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) : 0.3731828E+03 (-0.1430639E+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 = 1139.10040105 -Hartree energ DENC = -2931.84707914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64981155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00675759 eigenvalues EBANDS = -267.45188560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.18282344 eV energy without entropy = 373.17606585 energy(sigma->0) = 373.18057091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3696570E+03 (-0.3576256E+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 = 1139.10040105 -Hartree energ DENC = -2931.84707914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64981155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00484083 eigenvalues EBANDS = -637.10701037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.52578191 eV energy without entropy = 3.52094108 energy(sigma->0) = 3.52416830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9759697E+02 (-0.9724847E+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 = 1139.10040105 -Hartree energ DENC = -2931.84707914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64981155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01177667 eigenvalues EBANDS = -734.71091255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.07118444 eV energy without entropy = -94.08296110 energy(sigma->0) = -94.07510999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4532391E+01 (-0.4520819E+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 = 1139.10040105 -Hartree energ DENC = -2931.84707914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64981155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159857 eigenvalues EBANDS = -739.24312582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.60357580 eV energy without entropy = -98.61517437 energy(sigma->0) = -98.60744199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9798673E-01 (-0.9794369E-01) number of electron 49.9999963 magnetization augmentation part 2.6614958 magnetization Broyden mixing: rms(total) = 0.21826E+01 rms(broyden)= 0.21816E+01 rms(prec ) = 0.26817E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -2931.84707914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64981155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159811 eigenvalues EBANDS = -739.34111209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.70156253 eV energy without entropy = -98.71316064 energy(sigma->0) = -98.70542857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8254303E+01 (-0.2874804E+01) number of electron 49.9999967 magnetization augmentation part 2.1125946 magnetization Broyden mixing: rms(total) = 0.11172E+01 rms(broyden)= 0.11168E+01 rms(prec ) = 0.12550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 1.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3030.73771369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.12964165 PAW double counting = 3062.20978044 -3000.53762868 entropy T*S EENTRO = 0.01315628 eigenvalues EBANDS = -637.26004810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44725986 eV energy without entropy = -90.46041613 energy(sigma->0) = -90.45164528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8430825E+00 (-0.1798354E+00) number of electron 49.9999967 magnetization augmentation part 2.0264308 magnetization Broyden mixing: rms(total) = 0.46729E+00 rms(broyden)= 0.46722E+00 rms(prec ) = 0.57454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 1.1350 1.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3056.61038082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19161689 PAW double counting = 4605.66154941 -4544.09517461 entropy T*S EENTRO = 0.01234981 eigenvalues EBANDS = -612.49969023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.60417731 eV energy without entropy = -89.61652712 energy(sigma->0) = -89.60829391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3815839E+00 (-0.6019196E-01) number of electron 49.9999968 magnetization augmentation part 2.0478969 magnetization Broyden mixing: rms(total) = 0.15492E+00 rms(broyden)= 0.15491E+00 rms(prec ) = 0.21805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 2.1580 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3071.50435729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40751210 PAW double counting = 5291.94390005 -5230.37258939 entropy T*S EENTRO = 0.01179470 eigenvalues EBANDS = -598.44440583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22259342 eV energy without entropy = -89.23438812 energy(sigma->0) = -89.22652498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8305055E-01 (-0.1239978E-01) number of electron 49.9999968 magnetization augmentation part 2.0513847 magnetization Broyden mixing: rms(total) = 0.43421E-01 rms(broyden)= 0.43399E-01 rms(prec ) = 0.90687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 2.3714 1.1337 1.1337 1.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3086.75586445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34527171 PAW double counting = 5555.61742531 -5494.09161933 entropy T*S EENTRO = 0.01182537 eigenvalues EBANDS = -584.00213371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13954287 eV energy without entropy = -89.15136824 energy(sigma->0) = -89.14348466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1088268E-01 (-0.4837938E-02) number of electron 49.9999968 magnetization augmentation part 2.0395002 magnetization Broyden mixing: rms(total) = 0.33269E-01 rms(broyden)= 0.33256E-01 rms(prec ) = 0.59589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5713 2.3498 2.3498 0.9068 1.1252 1.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3095.82675893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72278258 PAW double counting = 5604.31095433 -5542.80284035 entropy T*S EENTRO = 0.01195641 eigenvalues EBANDS = -575.28030646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12866018 eV energy without entropy = -89.14061659 energy(sigma->0) = -89.13264565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2085035E-02 (-0.9913721E-03) number of electron 49.9999968 magnetization augmentation part 2.0446448 magnetization Broyden mixing: rms(total) = 0.11630E-01 rms(broyden)= 0.11624E-01 rms(prec ) = 0.32396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5572 2.7300 2.2125 0.9664 1.1358 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3097.65031663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67519650 PAW double counting = 5539.49742573 -5477.94940213 entropy T*S EENTRO = 0.01195436 eigenvalues EBANDS = -573.45115529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13074522 eV energy without entropy = -89.14269958 energy(sigma->0) = -89.13473001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2230966E-02 (-0.3297787E-03) number of electron 49.9999968 magnetization augmentation part 2.0455788 magnetization Broyden mixing: rms(total) = 0.11692E-01 rms(broyden)= 0.11690E-01 rms(prec ) = 0.23224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6075 2.7570 2.7570 0.9453 1.2791 1.2791 1.1174 1.1174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3100.27642248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75234255 PAW double counting = 5542.38520039 -5480.82995736 entropy T*S EENTRO = 0.01195670 eigenvalues EBANDS = -570.91164822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13297619 eV energy without entropy = -89.14493289 energy(sigma->0) = -89.13696175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 807 total energy-change (2. order) :-0.5306942E-02 (-0.1724035E-03) number of electron 49.9999968 magnetization augmentation part 2.0446911 magnetization Broyden mixing: rms(total) = 0.66097E-02 rms(broyden)= 0.66080E-02 rms(prec ) = 0.12447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7256 3.9221 2.3478 2.3478 0.9268 1.0881 1.0881 1.0420 1.0420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3101.86129066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75376581 PAW double counting = 5531.80617774 -5470.24371053 entropy T*S EENTRO = 0.01197761 eigenvalues EBANDS = -569.34075534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13828313 eV energy without entropy = -89.15026073 energy(sigma->0) = -89.14227566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2465954E-02 (-0.7357368E-04) number of electron 49.9999968 magnetization augmentation part 2.0436935 magnetization Broyden mixing: rms(total) = 0.44645E-02 rms(broyden)= 0.44634E-02 rms(prec ) = 0.78882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7910 4.6932 2.5916 2.3040 1.1903 1.1903 0.9103 1.0813 1.0790 1.0790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.02210135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78999644 PAW double counting = 5542.86230569 -5481.30146121 entropy T*S EENTRO = 0.01197931 eigenvalues EBANDS = -568.21702021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14074908 eV energy without entropy = -89.15272839 energy(sigma->0) = -89.14474218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 727 total energy-change (2. order) :-0.3111808E-02 (-0.7584081E-04) number of electron 49.9999968 magnetization augmentation part 2.0436544 magnetization Broyden mixing: rms(total) = 0.33251E-02 rms(broyden)= 0.33228E-02 rms(prec ) = 0.50858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8150 5.5918 2.6821 2.1476 1.6604 1.0586 1.0586 1.1139 1.1139 0.9022 0.8212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.25223957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78173829 PAW double counting = 5538.66506346 -5477.10565461 entropy T*S EENTRO = 0.01197770 eigenvalues EBANDS = -567.98029839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14386089 eV energy without entropy = -89.15583859 energy(sigma->0) = -89.14785345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.8645178E-03 (-0.9366290E-05) number of electron 49.9999968 magnetization augmentation part 2.0439655 magnetization Broyden mixing: rms(total) = 0.21910E-02 rms(broyden)= 0.21908E-02 rms(prec ) = 0.34489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9106 6.2717 2.9293 2.3292 2.0621 1.0794 1.0794 0.9248 1.0372 1.0372 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.22350102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77606537 PAW double counting = 5538.66174068 -5477.10153392 entropy T*S EENTRO = 0.01197906 eigenvalues EBANDS = -568.00502781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14472541 eV energy without entropy = -89.15670447 energy(sigma->0) = -89.14871843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1007209E-02 (-0.1813019E-04) number of electron 49.9999968 magnetization augmentation part 2.0441865 magnetization Broyden mixing: rms(total) = 0.10351E-02 rms(broyden)= 0.10331E-02 rms(prec ) = 0.17029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9312 6.7066 3.1233 2.3439 2.0916 1.6654 1.0580 1.0580 1.1347 1.1347 0.9773 0.9773 0.9032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.24492405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77344180 PAW double counting = 5540.07575114 -5478.51563700 entropy T*S EENTRO = 0.01198091 eigenvalues EBANDS = -567.98189765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14573262 eV energy without entropy = -89.15771353 energy(sigma->0) = -89.14972625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4005528E-03 (-0.3708809E-05) number of electron 49.9999968 magnetization augmentation part 2.0440860 magnetization Broyden mixing: rms(total) = 0.64038E-03 rms(broyden)= 0.64016E-03 rms(prec ) = 0.96489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9806 7.2238 3.7729 2.6396 2.1770 1.5354 1.0674 1.0674 1.1124 1.1124 1.1079 1.1079 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.22998042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77297701 PAW double counting = 5540.40784046 -5478.84800029 entropy T*S EENTRO = 0.01197823 eigenvalues EBANDS = -567.99650041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14613317 eV energy without entropy = -89.15811140 energy(sigma->0) = -89.15012591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1461667E-03 (-0.1674820E-05) number of electron 49.9999968 magnetization augmentation part 2.0441323 magnetization Broyden mixing: rms(total) = 0.43645E-03 rms(broyden)= 0.43622E-03 rms(prec ) = 0.60189E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9957 7.3164 4.1193 2.5991 2.1833 1.6413 1.6413 1.0822 1.0822 1.1564 1.1564 1.1746 0.9361 0.9361 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.21656524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77203110 PAW double counting = 5540.42676864 -5478.86668390 entropy T*S EENTRO = 0.01197756 eigenvalues EBANDS = -568.00935973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14627934 eV energy without entropy = -89.15825689 energy(sigma->0) = -89.15027185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.7695650E-04 (-0.1128378E-05) number of electron 49.9999968 magnetization augmentation part 2.0440745 magnetization Broyden mixing: rms(total) = 0.28587E-03 rms(broyden)= 0.28570E-03 rms(prec ) = 0.39218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0108 7.6284 4.5100 2.8050 2.5176 1.9303 1.0676 1.0676 1.4088 1.0807 1.0807 1.1327 1.1327 0.9005 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.21611520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77227218 PAW double counting = 5540.41279083 -5478.85278811 entropy T*S EENTRO = 0.01197851 eigenvalues EBANDS = -568.01004673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14635629 eV energy without entropy = -89.15833480 energy(sigma->0) = -89.15034913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2357303E-04 (-0.3722150E-06) number of electron 49.9999968 magnetization augmentation part 2.0440420 magnetization Broyden mixing: rms(total) = 0.27208E-03 rms(broyden)= 0.27204E-03 rms(prec ) = 0.34812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0065 7.7175 4.7534 2.7947 2.5616 1.9815 1.3122 1.3122 1.4625 1.0835 1.0835 1.1349 1.1349 0.9738 0.9738 0.9117 0.9117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.21467567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77236534 PAW double counting = 5540.37656486 -5478.81660016 entropy T*S EENTRO = 0.01197823 eigenvalues EBANDS = -568.01156471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14637986 eV energy without entropy = -89.15835810 energy(sigma->0) = -89.15037261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6785372E-05 (-0.2307004E-06) number of electron 49.9999968 magnetization augmentation part 2.0440420 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.10040105 -Hartree energ DENC = -3103.21607974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77239032 PAW double counting = 5540.28739358 -5478.72744805 entropy T*S EENTRO = 0.01197794 eigenvalues EBANDS = -568.01017294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14638665 eV energy without entropy = -89.15836459 energy(sigma->0) = -89.15037930 -------------------------------------------------------------------------------------------------------- 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 -79.5493 2 -79.1108 3 -79.9988 4 -80.7512 5 -93.1808 6 -92.8599 7 -93.6243 8 -92.9436 9 -39.7823 10 -39.7204 11 -39.4428 12 -39.3781 13 -40.0528 14 -40.0459 15 -38.8827 16 -39.0635 17 -39.4148 18 -43.9114 E-fermi : -5.1711 XC(G=0): -2.5884 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1286 2.00000 2 -24.1577 2.00000 3 -23.6224 2.00000 4 -22.9836 2.00000 5 -14.6477 2.00000 6 -13.4380 2.00000 7 -13.1172 2.00000 8 -11.7400 2.00000 9 -10.6132 2.00000 10 -10.2714 2.00000 11 -9.6468 2.00000 12 -9.2924 2.00000 13 -9.2137 2.00000 14 -8.8512 2.00000 15 -8.4639 2.00000 16 -8.3380 2.00000 17 -8.1801 2.00000 18 -7.5413 2.00000 19 -7.3331 2.00000 20 -7.0153 2.00000 21 -6.7304 2.00000 22 -6.4219 2.00000 23 -6.2026 2.00000 24 -5.7055 2.00104 25 -5.3355 1.99087 26 -0.0897 -0.00000 27 0.1074 -0.00000 28 0.1978 0.00000 29 0.6675 0.00000 30 0.8532 0.00000 31 1.1136 0.00000 32 1.3422 0.00000 33 1.5044 0.00000 34 1.5740 0.00000 35 1.6328 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1291 2.00000 2 -24.1581 2.00000 3 -23.6230 2.00000 4 -22.9840 2.00000 5 -14.6480 2.00000 6 -13.4384 2.00000 7 -13.1174 2.00000 8 -11.7407 2.00000 9 -10.6128 2.00000 10 -10.2717 2.00000 11 -9.6477 2.00000 12 -9.2927 2.00000 13 -9.2153 2.00000 14 -8.8504 2.00000 15 -8.4648 2.00000 16 -8.3383 2.00000 17 -8.1808 2.00000 18 -7.5420 2.00000 19 -7.3339 2.00000 20 -7.0168 2.00000 21 -6.7313 2.00000 22 -6.4233 2.00000 23 -6.2033 2.00000 24 -5.7068 2.00101 25 -5.3366 1.99344 26 0.0603 -0.00000 27 0.1300 -0.00000 28 0.2129 0.00000 29 0.6319 0.00000 30 0.7185 0.00000 31 1.0352 0.00000 32 1.1510 0.00000 33 1.4421 0.00000 34 1.5508 0.00000 35 1.7181 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -25.1291 2.00000 2 -24.1581 2.00000 3 -23.6229 2.00000 4 -22.9841 2.00000 5 -14.6471 2.00000 6 -13.4402 2.00000 7 -13.1180 2.00000 8 -11.7391 2.00000 9 -10.6102 2.00000 10 -10.2691 2.00000 11 -9.6486 2.00000 12 -9.3063 2.00000 13 -9.2149 2.00000 14 -8.8499 2.00000 15 -8.4643 2.00000 16 -8.3379 2.00000 17 -8.1775 2.00000 18 -7.5392 2.00000 19 -7.3300 2.00000 20 -7.0144 2.00000 21 -6.7245 2.00000 22 -6.4218 2.00000 23 -6.2034 2.00000 24 -5.7159 2.00081 25 -5.3424 2.00615 26 -0.0818 -0.00000 27 0.1578 0.00000 28 0.2676 0.00000 29 0.6637 0.00000 30 0.8598 0.00000 31 1.1021 0.00000 32 1.2470 0.00000 33 1.4373 0.00000 34 1.4845 0.00000 35 1.6824 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1291 2.00000 2 -24.1582 2.00000 3 -23.6229 2.00000 4 -22.9840 2.00000 5 -14.6481 2.00000 6 -13.4383 2.00000 7 -13.1175 2.00000 8 -11.7405 2.00000 9 -10.6132 2.00000 10 -10.2719 2.00000 11 -9.6474 2.00000 12 -9.2933 2.00000 13 -9.2147 2.00000 14 -8.8517 2.00000 15 -8.4645 2.00000 16 -8.3373 2.00000 17 -8.1810 2.00000 18 -7.5422 2.00000 19 -7.3343 2.00000 20 -7.0143 2.00000 21 -6.7315 2.00000 22 -6.4244 2.00000 23 -6.2031 2.00000 24 -5.7063 2.00102 25 -5.3359 1.99185 26 0.0363 -0.00000 27 0.0670 -0.00000 28 0.2169 0.00000 29 0.5957 0.00000 30 0.8002 0.00000 31 1.1200 0.00000 32 1.2694 0.00000 33 1.3837 0.00000 34 1.5257 0.00000 35 1.6908 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -25.1290 2.00000 2 -24.1582 2.00000 3 -23.6228 2.00000 4 -22.9840 2.00000 5 -14.6471 2.00000 6 -13.4403 2.00000 7 -13.1180 2.00000 8 -11.7391 2.00000 9 -10.6094 2.00000 10 -10.2689 2.00000 11 -9.6490 2.00000 12 -9.3061 2.00000 13 -9.2160 2.00000 14 -8.8487 2.00000 15 -8.4648 2.00000 16 -8.3376 2.00000 17 -8.1778 2.00000 18 -7.5389 2.00000 19 -7.3298 2.00000 20 -7.0152 2.00000 21 -6.7246 2.00000 22 -6.4224 2.00000 23 -6.2034 2.00000 24 -5.7165 2.00079 25 -5.3426 2.00657 26 0.0445 -0.00000 27 0.1571 0.00000 28 0.3273 0.00000 29 0.6279 0.00000 30 0.8257 0.00000 31 1.0276 0.00000 32 1.1864 0.00000 33 1.3501 0.00000 34 1.4428 0.00000 35 1.5290 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -25.1291 2.00000 2 -24.1581 2.00000 3 -23.6229 2.00000 4 -22.9840 2.00000 5 -14.6472 2.00000 6 -13.4401 2.00000 7 -13.1180 2.00000 8 -11.7391 2.00000 9 -10.6098 2.00000 10 -10.2690 2.00000 11 -9.6487 2.00000 12 -9.3068 2.00000 13 -9.2155 2.00000 14 -8.8500 2.00000 15 -8.4643 2.00000 16 -8.3367 2.00000 17 -8.1779 2.00000 18 -7.5394 2.00000 19 -7.3303 2.00000 20 -7.0126 2.00000 21 -6.7247 2.00000 22 -6.4235 2.00000 23 -6.2030 2.00000 24 -5.7160 2.00080 25 -5.3420 2.00530 26 -0.0296 -0.00000 27 0.0947 -0.00000 28 0.3640 0.00000 29 0.6809 0.00000 30 0.9120 0.00000 31 1.0670 0.00000 32 1.2597 0.00000 33 1.3160 0.00000 34 1.4838 0.00000 35 1.5237 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.1291 2.00000 2 -24.1580 2.00000 3 -23.6230 2.00000 4 -22.9840 2.00000 5 -14.6480 2.00000 6 -13.4385 2.00000 7 -13.1175 2.00000 8 -11.7408 2.00000 9 -10.6124 2.00000 10 -10.2715 2.00000 11 -9.6478 2.00000 12 -9.2932 2.00000 13 -9.2158 2.00000 14 -8.8505 2.00000 15 -8.4647 2.00000 16 -8.3371 2.00000 17 -8.1811 2.00000 18 -7.5421 2.00000 19 -7.3343 2.00000 20 -7.0151 2.00000 21 -6.7317 2.00000 22 -6.4248 2.00000 23 -6.2027 2.00000 24 -5.7069 2.00100 25 -5.3364 1.99291 26 0.0185 -0.00000 27 0.2082 0.00000 28 0.2640 0.00000 29 0.6292 0.00000 30 0.8078 0.00000 31 0.9467 0.00000 32 1.2342 0.00000 33 1.3639 0.00000 34 1.5831 0.00000 35 1.6274 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -25.1287 2.00000 2 -24.1577 2.00000 3 -23.6226 2.00000 4 -22.9836 2.00000 5 -14.6469 2.00000 6 -13.4399 2.00000 7 -13.1177 2.00000 8 -11.7388 2.00000 9 -10.6088 2.00000 10 -10.2685 2.00000 11 -9.6487 2.00000 12 -9.3063 2.00000 13 -9.2163 2.00000 14 -8.8483 2.00000 15 -8.4642 2.00000 16 -8.3361 2.00000 17 -8.1777 2.00000 18 -7.5386 2.00000 19 -7.3296 2.00000 20 -7.0131 2.00000 21 -6.7244 2.00000 22 -6.4235 2.00000 23 -6.2024 2.00000 24 -5.7160 2.00080 25 -5.3421 2.00566 26 0.0394 -0.00000 27 0.1287 -0.00000 28 0.4030 0.00000 29 0.6552 0.00000 30 0.9229 0.00000 31 1.1251 0.00000 32 1.2199 0.00000 33 1.2941 0.00000 34 1.4446 0.00000 35 1.5779 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.655 -16.730 -0.048 -0.024 0.013 0.060 0.030 -0.016 -16.730 20.527 0.061 0.030 -0.017 -0.077 -0.039 0.021 -0.048 0.061 -10.231 0.013 -0.040 12.635 -0.018 0.054 -0.024 0.030 0.013 -10.226 0.061 -0.018 12.628 -0.081 0.013 -0.017 -0.040 0.061 -10.307 0.054 -0.081 12.737 0.060 -0.077 12.635 -0.018 0.054 -15.523 0.024 -0.073 0.030 -0.039 -0.018 12.628 -0.081 0.024 -15.512 0.109 -0.016 0.021 0.054 -0.081 12.737 -0.073 0.109 -15.659 total augmentation occupancy for first ion, spin component: 1 3.000 0.567 0.168 0.084 -0.049 0.068 0.034 -0.019 0.567 0.140 0.157 0.077 -0.041 0.032 0.016 -0.008 0.168 0.157 2.282 -0.030 0.076 0.293 -0.019 0.056 0.084 0.077 -0.030 2.286 -0.115 -0.019 0.287 -0.082 -0.049 -0.041 0.076 -0.115 2.434 0.056 -0.082 0.397 0.068 0.032 0.293 -0.019 0.056 0.043 -0.006 0.016 0.034 0.016 -0.019 0.287 -0.082 -0.006 0.042 -0.023 -0.019 -0.008 0.056 -0.082 0.397 0.016 -0.023 0.073 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- 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 -6.11631 1350.40655 -205.19197 -84.86300 -117.68885 -702.56106 Hartree 756.34722 1726.29665 620.56677 -50.39538 -69.76762 -483.64635 E(xc) -204.27260 -203.26055 -204.52115 -0.02996 -0.29644 -0.67713 Local -1335.48513 -3621.28405 -1010.02652 130.42908 180.07107 1169.45049 n-local 13.00988 14.87613 16.21134 -2.14738 0.74335 1.96501 augment 8.06137 5.97379 8.06191 0.64439 0.29127 0.40997 Kinetic 758.81198 714.90740 765.24832 7.37922 5.99444 13.62470 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1105368 -4.5510335 -2.1182381 1.0169694 -0.6527795 -1.4343697 in kB -3.3814542 -7.2915628 -3.3937931 1.6293654 -1.0458685 -2.2981147 external PRESSURE = -4.6889367 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 ----------------------------------------------------------------------------------------------- -.511E+02 0.202E+03 0.720E+02 0.564E+02 -.222E+03 -.818E+02 -.509E+01 0.197E+02 0.973E+01 0.260E-03 -.135E-02 -.689E-03 -.914E+02 -.358E+02 0.138E+03 0.844E+02 0.377E+02 -.146E+03 0.694E+01 -.153E+01 0.774E+01 -.381E-03 0.103E-03 -.188E-03 0.603E+02 0.701E+02 -.190E+03 -.529E+02 -.778E+02 0.207E+03 -.749E+01 0.795E+01 -.174E+02 0.444E-04 -.320E-03 0.189E-03 0.914E+02 -.111E+03 -.185E+01 -.820E+02 0.966E+02 -.898E+01 -.957E+01 0.146E+02 0.109E+02 0.276E-03 -.305E-03 -.642E-03 0.118E+03 0.144E+03 -.150E+02 -.120E+03 -.147E+03 0.139E+02 0.209E+01 0.250E+01 0.112E+01 0.438E-03 -.447E-03 -.593E-03 -.174E+03 0.682E+02 0.492E+02 0.178E+03 -.675E+02 -.490E+02 -.369E+01 -.695E+00 -.147E+00 -.260E-03 -.598E-03 -.616E-04 0.103E+03 -.771E+02 -.144E+03 -.106E+03 0.782E+02 0.147E+03 0.238E+01 -.124E+01 -.270E+01 0.163E-03 0.789E-03 -.609E-03 -.576E+02 -.148E+03 0.662E+02 0.662E+02 0.155E+03 -.701E+02 -.861E+01 -.615E+01 0.389E+01 -.375E-03 0.132E-03 0.168E-03 0.110E+02 0.421E+02 -.285E+02 -.111E+02 -.447E+02 0.304E+02 0.889E-01 0.260E+01 -.192E+01 -.311E-05 -.130E-03 -.328E-05 0.464E+02 0.154E+02 0.272E+02 -.490E+02 -.153E+02 -.293E+02 0.249E+01 -.153E+00 0.199E+01 -.726E-04 -.433E-04 -.953E-04 -.321E+02 0.203E+02 0.407E+02 0.333E+02 -.214E+02 -.433E+02 -.134E+01 0.109E+01 0.264E+01 0.721E-04 -.126E-03 -.111E-03 -.471E+02 0.588E+01 -.282E+02 0.492E+02 -.576E+01 0.306E+02 -.203E+01 -.188E+00 -.238E+01 0.110E-03 -.421E-04 0.525E-04 0.517E+02 -.128E+02 -.127E+02 -.548E+02 0.132E+02 0.127E+02 0.312E+01 -.512E+00 0.164E+00 -.118E-03 0.398E-04 0.113E-05 -.773E+01 -.223E+02 -.488E+02 0.900E+01 0.234E+02 0.512E+02 -.135E+01 -.119E+01 -.263E+01 0.458E-04 0.104E-03 0.118E-03 0.114E+02 -.446E+02 0.193E+02 -.120E+02 0.463E+02 -.199E+02 0.975E+00 -.190E+01 0.366E+00 0.210E-04 0.247E-04 0.345E-05 -.133E+02 -.235E+02 0.455E+02 0.142E+02 0.242E+02 -.487E+02 -.571E+00 -.667E+00 0.297E+01 0.460E-04 0.942E-04 -.793E-04 -.386E+02 -.299E+02 -.216E+02 0.406E+02 0.310E+02 0.236E+02 -.196E+01 -.108E+01 -.214E+01 -.399E-05 0.933E-04 0.536E-05 0.414E+02 -.899E+02 0.187E+02 -.432E+02 0.955E+02 -.203E+02 0.162E+01 -.598E+01 0.191E+01 0.143E-03 -.600E-03 0.196E-03 ----------------------------------------------------------------------------------------------- 0.220E+02 -.272E+02 -.141E+02 -.711E-14 0.284E-13 0.568E-13 -.220E+02 0.272E+02 0.141E+02 0.406E-03 -.259E-02 -.234E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69162 2.23434 4.86493 0.245147 0.110129 -0.096024 5.28008 4.77903 4.18069 -0.094703 0.363806 -0.108957 3.28244 3.57832 6.74458 -0.038085 0.276002 -0.049142 3.46378 5.97618 5.48185 -0.188028 0.106045 0.065156 3.31878 2.25321 5.74735 -0.051046 0.055696 0.021858 5.89407 3.29816 4.43476 -0.082229 0.032661 0.040832 2.89026 5.16255 6.83454 -0.221982 -0.119707 0.356951 5.03578 6.45116 4.28508 -0.014692 0.038550 0.004580 3.27336 1.06027 6.62545 0.012863 -0.052318 0.006735 2.15405 2.32741 4.83081 -0.106900 -0.035060 -0.046488 6.52688 2.77363 3.18975 -0.079845 -0.010350 0.081627 6.86434 3.37738 5.56080 0.092791 -0.068589 0.021529 1.41877 5.40253 6.76836 0.040359 -0.112415 0.148648 3.52082 5.72612 8.06704 -0.072650 -0.087180 -0.149616 3.94322 7.67652 4.32415 0.428338 -0.183527 -0.269918 5.33520 6.76437 2.86652 0.285207 0.046984 -0.206906 5.98756 6.96087 5.31659 0.025581 -0.002218 -0.156075 3.21986 6.92315 5.18733 -0.180126 -0.358510 0.335209 ----------------------------------------------------------------------------------- total drift: 0.011335 0.001179 0.029831 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1463866499 eV energy without entropy= -89.1583645909 energy(sigma->0) = -89.15037930 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.967 0.005 4.211 2 1.232 2.976 0.004 4.212 3 1.237 2.969 0.005 4.211 4 1.249 2.959 0.008 4.215 5 0.674 0.959 0.305 1.939 6 0.669 0.954 0.310 1.933 7 0.676 0.951 0.288 1.915 8 0.660 0.890 0.227 1.776 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.153 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.148 0.000 0.000 0.149 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.133 0.006 0.000 0.139 -------------------------------------------------- tot 9.13 15.64 1.15 25.92 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 158.666 User time (sec): 157.850 System time (sec): 0.816 Elapsed time (sec): 158.776 Maximum memory used (kb): 890200. Average memory used (kb): N/A Minor page faults: 159498 Major page faults: 0 Voluntary context switches: 2640