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 03:03:40 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 0.471 0.230 0.486- 5 1.64 6 1.65 2 0.574 0.479 0.432- 6 1.62 8 1.63 3 0.313 0.353 0.670- 7 1.64 5 1.65 4 0.335 0.568 0.511- 7 1.66 8 1.72 5 0.330 0.223 0.570- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.320 0.451- 11 1.48 12 1.49 2 1.62 1 1.65 7 0.286 0.514 0.661- 14 1.50 13 1.50 3 1.64 4 1.66 8 0.488 0.616 0.447- 16 1.48 17 1.49 2 1.63 4 1.72 9 0.332 0.105 0.659- 5 1.48 10 0.218 0.219 0.472- 5 1.49 11 0.659 0.268 0.323- 6 1.48 12 0.704 0.312 0.561- 6 1.49 13 0.140 0.536 0.689- 7 1.50 14 0.370 0.587 0.762- 7 1.50 15 0.394 0.808 0.497- 18 0.76 16 0.474 0.670 0.309- 8 1.48 17 0.586 0.698 0.523- 8 1.49 18 0.332 0.766 0.511- 15 0.76 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) 0.471130320 0.230263460 0.485842170 0.574023790 0.478565600 0.431957660 0.313131560 0.352582660 0.670088650 0.334963270 0.567883070 0.510799200 0.330250510 0.222622880 0.569509580 0.604897930 0.320128730 0.450567350 0.286184210 0.514464320 0.660698840 0.487555750 0.616113940 0.446549640 0.331782330 0.104709630 0.659234860 0.217567620 0.218816020 0.472074420 0.658562390 0.268408870 0.322685700 0.704283220 0.312261300 0.560672450 0.140359640 0.536393910 0.688762960 0.369634980 0.587002960 0.761756310 0.393558990 0.808413350 0.496935340 0.474186150 0.670200650 0.309321920 0.586285440 0.697845480 0.522936340 0.331727920 0.765841020 0.510664590 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) 0.47113032 0.23026346 0.48584217 0.57402379 0.47856560 0.43195766 0.31313156 0.35258266 0.67008865 0.33496327 0.56788307 0.51079920 0.33025051 0.22262288 0.56950958 0.60489793 0.32012873 0.45056735 0.28618421 0.51446432 0.66069884 0.48755575 0.61611394 0.44654964 0.33178233 0.10470963 0.65923486 0.21756762 0.21881602 0.47207442 0.65856239 0.26840887 0.32268570 0.70428322 0.31226130 0.56067245 0.14035964 0.53639391 0.68876296 0.36963498 0.58700296 0.76175631 0.39355899 0.80841335 0.49693534 0.47418615 0.67020065 0.30932192 0.58628544 0.69784548 0.52293634 0.33172792 0.76584102 0.51066459 position of ions in cartesian coordinates (Angst): 4.71130320 2.30263460 4.85842170 5.74023790 4.78565600 4.31957660 3.13131560 3.52582660 6.70088650 3.34963270 5.67883070 5.10799200 3.30250510 2.22622880 5.69509580 6.04897930 3.20128730 4.50567350 2.86184210 5.14464320 6.60698840 4.87555750 6.16113940 4.46549640 3.31782330 1.04709630 6.59234860 2.17567620 2.18816020 4.72074420 6.58562390 2.68408870 3.22685700 7.04283220 3.12261300 5.60672450 1.40359640 5.36393910 6.88762960 3.69634980 5.87002960 7.61756310 3.93558990 8.08413350 4.96935340 4.74186150 6.70200650 3.09321920 5.86285440 6.97845480 5.22936340 3.31727920 7.65841020 5.10664590 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 4063 (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 : 640 total energy-change (2. order) : 0.3708269E+03 (-0.1433993E+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 = 1135.80028311 -Hartree energ DENC = -2927.88248280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46148829 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01589047 eigenvalues EBANDS = -270.26134403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.82687210 eV energy without entropy = 370.84276257 energy(sigma->0) = 370.83216892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3672638E+03 (-0.3551005E+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 = 1135.80028311 -Hartree energ DENC = -2927.88248280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46148829 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00225076 eigenvalues EBANDS = -637.54326272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.56309464 eV energy without entropy = 3.56084388 energy(sigma->0) = 3.56234438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9949488E+02 (-0.9916691E+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 = 1135.80028311 -Hartree energ DENC = -2927.88248280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46148829 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02010024 eigenvalues EBANDS = -737.05599490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.93178806 eV energy without entropy = -95.95188830 energy(sigma->0) = -95.93848814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4397087E+01 (-0.4384534E+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 = 1135.80028311 -Hartree energ DENC = -2927.88248280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46148829 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02657002 eigenvalues EBANDS = -741.45955165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32887503 eV energy without entropy = -100.35544505 energy(sigma->0) = -100.33773170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8773041E-01 (-0.8769175E-01) number of electron 50.0000041 magnetization augmentation part 2.6869362 magnetization Broyden mixing: rms(total) = 0.22468E+01 rms(broyden)= 0.22459E+01 rms(prec ) = 0.27481E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -2927.88248280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46148829 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02632818 eigenvalues EBANDS = -741.54704022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41660544 eV energy without entropy = -100.44293361 energy(sigma->0) = -100.42538150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8504407E+01 (-0.3051843E+01) number of electron 50.0000037 magnetization augmentation part 2.1183852 magnetization Broyden mixing: rms(total) = 0.11745E+01 rms(broyden)= 0.11741E+01 rms(prec ) = 0.13055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 1.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3029.20349064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.16303809 PAW double counting = 3127.63274715 -3065.99208162 entropy T*S EENTRO = 0.02150280 eigenvalues EBANDS = -636.96934897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.91219889 eV energy without entropy = -91.93370169 energy(sigma->0) = -91.91936649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8180849E+00 (-0.1703984E+00) number of electron 50.0000037 magnetization augmentation part 2.0312411 magnetization Broyden mixing: rms(total) = 0.48132E+00 rms(broyden)= 0.48125E+00 rms(prec ) = 0.58664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 1.1198 1.4252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3055.52910218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24940997 PAW double counting = 4791.50212963 -4729.97149880 entropy T*S EENTRO = 0.01826108 eigenvalues EBANDS = -611.79874805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09411404 eV energy without entropy = -91.11237512 energy(sigma->0) = -91.10020106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3794233E+00 (-0.5511085E-01) number of electron 50.0000036 magnetization augmentation part 2.0537177 magnetization Broyden mixing: rms(total) = 0.16511E+00 rms(broyden)= 0.16510E+00 rms(prec ) = 0.22649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.1833 1.1086 1.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3071.23554517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50135056 PAW double counting = 5530.37276467 -5468.84144402 entropy T*S EENTRO = 0.01497958 eigenvalues EBANDS = -596.96223070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71469077 eV energy without entropy = -90.72967035 energy(sigma->0) = -90.71968396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8883853E-01 (-0.1300559E-01) number of electron 50.0000036 magnetization augmentation part 2.0541059 magnetization Broyden mixing: rms(total) = 0.42675E-01 rms(broyden)= 0.42652E-01 rms(prec ) = 0.87155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 2.3775 1.0864 1.0864 1.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3087.59331145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50919640 PAW double counting = 5821.41665766 -5759.94173581 entropy T*S EENTRO = 0.01333950 eigenvalues EBANDS = -581.46543286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62585224 eV energy without entropy = -90.63919174 energy(sigma->0) = -90.63029874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9983368E-02 (-0.3662968E-02) number of electron 50.0000036 magnetization augmentation part 2.0457369 magnetization Broyden mixing: rms(total) = 0.28564E-01 rms(broyden)= 0.28553E-01 rms(prec ) = 0.54507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6290 2.4617 2.4617 0.9449 1.1385 1.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3096.38590121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85370522 PAW double counting = 5835.41339652 -5773.94774022 entropy T*S EENTRO = 0.01274615 eigenvalues EBANDS = -572.99750964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61586887 eV energy without entropy = -90.62861503 energy(sigma->0) = -90.62011759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.3683142E-02 (-0.8924266E-03) number of electron 50.0000036 magnetization augmentation part 2.0507901 magnetization Broyden mixing: rms(total) = 0.13796E-01 rms(broyden)= 0.13789E-01 rms(prec ) = 0.30510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5683 2.6492 2.1271 0.9864 1.3146 1.1663 1.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3099.10456442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83005443 PAW double counting = 5759.70984221 -5698.20486516 entropy T*S EENTRO = 0.01261293 eigenvalues EBANDS = -570.29806631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61955201 eV energy without entropy = -90.63216494 energy(sigma->0) = -90.62375632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2404661E-02 (-0.1910710E-03) number of electron 50.0000036 magnetization augmentation part 2.0497274 magnetization Broyden mixing: rms(total) = 0.90882E-02 rms(broyden)= 0.90872E-02 rms(prec ) = 0.20733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 3.3184 2.6292 1.7376 1.0033 1.0928 1.1035 1.1035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3101.48695645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91208543 PAW double counting = 5775.47755869 -5713.97227501 entropy T*S EENTRO = 0.01249783 eigenvalues EBANDS = -568.00030148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62195667 eV energy without entropy = -90.63445451 energy(sigma->0) = -90.62612262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.4248814E-02 (-0.1631717E-03) number of electron 50.0000036 magnetization augmentation part 2.0508524 magnetization Broyden mixing: rms(total) = 0.74692E-02 rms(broyden)= 0.74674E-02 rms(prec ) = 0.12498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7154 3.6358 2.3600 2.3600 0.9392 1.1133 1.1133 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3103.19741947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90956824 PAW double counting = 5762.20846024 -5700.69176845 entropy T*S EENTRO = 0.01239129 eigenvalues EBANDS = -566.30287165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62620549 eV energy without entropy = -90.63859678 energy(sigma->0) = -90.63033592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2408635E-02 (-0.7027553E-04) number of electron 50.0000036 magnetization augmentation part 2.0490942 magnetization Broyden mixing: rms(total) = 0.28128E-02 rms(broyden)= 0.28096E-02 rms(prec ) = 0.66425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8472 5.0598 2.6523 2.2779 0.9172 1.1502 1.1399 1.1399 1.1436 1.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.19828516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94306885 PAW double counting = 5775.91396303 -5714.40273180 entropy T*S EENTRO = 0.01241686 eigenvalues EBANDS = -565.33248021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62861412 eV energy without entropy = -90.64103099 energy(sigma->0) = -90.63275308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2879490E-02 (-0.3926830E-04) number of electron 50.0000036 magnetization augmentation part 2.0485638 magnetization Broyden mixing: rms(total) = 0.31921E-02 rms(broyden)= 0.31908E-02 rms(prec ) = 0.47964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8863 5.7801 2.7206 2.4153 1.7555 0.9495 0.9495 1.0763 1.0763 1.0698 1.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.53298540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93958058 PAW double counting = 5776.97432576 -5715.46381389 entropy T*S EENTRO = 0.01245361 eigenvalues EBANDS = -564.99648859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63149361 eV energy without entropy = -90.64394723 energy(sigma->0) = -90.63564482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1361155E-02 (-0.1157623E-04) number of electron 50.0000036 magnetization augmentation part 2.0489197 magnetization Broyden mixing: rms(total) = 0.15819E-02 rms(broyden)= 0.15818E-02 rms(prec ) = 0.25864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0105 6.7345 3.1626 2.5450 2.0244 1.1320 1.1320 1.1244 1.1244 1.2403 0.9177 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.56490407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93491009 PAW double counting = 5775.56392829 -5714.05319868 entropy T*S EENTRO = 0.01243755 eigenvalues EBANDS = -564.96146226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63285477 eV energy without entropy = -90.64529232 energy(sigma->0) = -90.63700062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.8221962E-03 (-0.1297752E-04) number of electron 50.0000036 magnetization augmentation part 2.0494195 magnetization Broyden mixing: rms(total) = 0.13147E-02 rms(broyden)= 0.13137E-02 rms(prec ) = 0.17687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 7.2251 3.5142 2.5870 2.0803 1.5626 1.0725 1.0725 1.1183 1.1183 0.9201 0.9596 0.9596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.46577167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92758607 PAW double counting = 5773.43950899 -5711.92774384 entropy T*S EENTRO = 0.01243334 eigenvalues EBANDS = -565.05512415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63367697 eV energy without entropy = -90.64611031 energy(sigma->0) = -90.63782141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2176837E-03 (-0.2174120E-05) number of electron 50.0000036 magnetization augmentation part 2.0494163 magnetization Broyden mixing: rms(total) = 0.90752E-03 rms(broyden)= 0.90736E-03 rms(prec ) = 0.11572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 7.3849 3.7331 2.5451 2.3467 1.5738 1.1521 1.1521 1.1073 1.1073 1.0727 1.0727 0.9037 0.8507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.44275872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92672098 PAW double counting = 5772.98668894 -5711.47470735 entropy T*S EENTRO = 0.01245292 eigenvalues EBANDS = -565.07772573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63389465 eV energy without entropy = -90.64634757 energy(sigma->0) = -90.63804562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.9876847E-04 (-0.3225450E-05) number of electron 50.0000036 magnetization augmentation part 2.0492649 magnetization Broyden mixing: rms(total) = 0.81310E-03 rms(broyden)= 0.81249E-03 rms(prec ) = 0.10434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9930 7.4611 4.1424 2.5088 2.5088 1.7072 1.1090 1.1090 1.1575 1.1575 1.0703 1.0703 0.9053 0.9974 0.9974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.43413868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92645448 PAW double counting = 5773.14484769 -5711.63286790 entropy T*S EENTRO = 0.01246106 eigenvalues EBANDS = -565.08618438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63399342 eV energy without entropy = -90.64645448 energy(sigma->0) = -90.63814710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3108760E-04 (-0.8769905E-06) number of electron 50.0000036 magnetization augmentation part 2.0492561 magnetization Broyden mixing: rms(total) = 0.28993E-03 rms(broyden)= 0.28955E-03 rms(prec ) = 0.39759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 7.7059 4.4843 2.7514 2.5456 1.8678 1.0331 1.0331 1.1490 1.1490 1.1330 1.1330 1.1602 0.9511 0.9537 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.42791981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92622842 PAW double counting = 5773.39513243 -5711.88322585 entropy T*S EENTRO = 0.01244592 eigenvalues EBANDS = -565.09211992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63402451 eV energy without entropy = -90.64647043 energy(sigma->0) = -90.63817315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2663257E-04 (-0.4662759E-06) number of electron 50.0000036 magnetization augmentation part 2.0492234 magnetization Broyden mixing: rms(total) = 0.12171E-03 rms(broyden)= 0.12153E-03 rms(prec ) = 0.17768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0075 7.8240 4.7803 2.8300 2.5797 1.8685 1.8685 1.0271 1.0271 1.1544 1.1544 1.1081 1.1081 0.9704 0.9704 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.43791542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92702687 PAW double counting = 5773.65598989 -5712.14412279 entropy T*S EENTRO = 0.01244975 eigenvalues EBANDS = -565.08291375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63405114 eV energy without entropy = -90.64650089 energy(sigma->0) = -90.63820105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.1403542E-04 (-0.2418100E-06) number of electron 50.0000036 magnetization augmentation part 2.0492057 magnetization Broyden mixing: rms(total) = 0.15420E-03 rms(broyden)= 0.15412E-03 rms(prec ) = 0.19688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0022 7.9709 4.9687 3.0052 2.4916 2.4916 1.8465 0.9984 0.9984 1.1292 1.1292 1.1342 1.1342 1.0380 1.0380 0.9111 0.9111 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.44226730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92724960 PAW double counting = 5773.75962481 -5712.24782295 entropy T*S EENTRO = 0.01244789 eigenvalues EBANDS = -565.07873154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63406517 eV energy without entropy = -90.64651307 energy(sigma->0) = -90.63821447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2810774E-05 (-0.5809101E-07) number of electron 50.0000036 magnetization augmentation part 2.0492057 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.80028311 -Hartree energ DENC = -3104.44197059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92718489 PAW double counting = 5773.75463445 -5712.24283325 entropy T*S EENTRO = 0.01244720 eigenvalues EBANDS = -565.07896500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63406798 eV energy without entropy = -90.64651519 energy(sigma->0) = -90.63821705 -------------------------------------------------------------------------------------------------------- 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 -79.6736 2 -79.5584 3 -79.6593 4 -79.6351 5 -93.1136 6 -92.9988 7 -93.2147 8 -93.3131 9 -39.6677 10 -39.6648 11 -39.5496 12 -39.5104 13 -39.7939 14 -39.6897 15 -40.9853 16 -39.7964 17 -39.7555 18 -41.1967 E-fermi : -5.6104 XC(G=0): -2.5619 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2426 2.00000 2 -23.7306 2.00000 3 -23.6691 2.00000 4 -23.1334 2.00000 5 -14.2079 2.00000 6 -13.1144 2.00000 7 -12.8872 2.00000 8 -11.2451 2.00000 9 -10.7754 2.00000 10 -9.7610 2.00000 11 -9.5584 2.00000 12 -9.2564 2.00000 13 -9.2381 2.00000 14 -8.7532 2.00000 15 -8.6313 2.00000 16 -8.3610 2.00000 17 -8.1197 2.00000 18 -7.5631 2.00000 19 -7.4956 2.00000 20 -7.1127 2.00000 21 -7.0196 2.00000 22 -6.4902 2.00000 23 -6.2727 2.00003 24 -6.1111 2.00228 25 -5.7752 1.99206 26 0.0961 0.00000 27 0.1337 0.00000 28 0.3744 0.00000 29 0.6336 0.00000 30 0.9020 0.00000 31 1.3295 0.00000 32 1.3946 0.00000 33 1.4473 0.00000 34 1.6363 0.00000 35 1.6693 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2429 2.00000 2 -23.7311 2.00000 3 -23.6697 2.00000 4 -23.1339 2.00000 5 -14.2081 2.00000 6 -13.1147 2.00000 7 -12.8878 2.00000 8 -11.2455 2.00000 9 -10.7756 2.00000 10 -9.7592 2.00000 11 -9.5600 2.00000 12 -9.2591 2.00000 13 -9.2386 2.00000 14 -8.7537 2.00000 15 -8.6302 2.00000 16 -8.3614 2.00000 17 -8.1201 2.00000 18 -7.5639 2.00000 19 -7.4971 2.00000 20 -7.1132 2.00000 21 -7.0210 2.00000 22 -6.4913 2.00000 23 -6.2731 2.00003 24 -6.1112 2.00227 25 -5.7784 1.99932 26 0.1206 0.00000 27 0.2546 0.00000 28 0.4121 0.00000 29 0.7047 0.00000 30 0.8386 0.00000 31 1.0489 0.00000 32 1.3401 0.00000 33 1.4650 0.00000 34 1.6053 0.00000 35 1.7327 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2430 2.00000 2 -23.7311 2.00000 3 -23.6696 2.00000 4 -23.1339 2.00000 5 -14.2061 2.00000 6 -13.1181 2.00000 7 -12.8910 2.00000 8 -11.2298 2.00000 9 -10.7693 2.00000 10 -9.8048 2.00000 11 -9.5558 2.00000 12 -9.2605 2.00000 13 -9.2436 2.00000 14 -8.7342 2.00000 15 -8.6284 2.00000 16 -8.3245 2.00000 17 -8.1429 2.00000 18 -7.5603 2.00000 19 -7.4946 2.00000 20 -7.1037 2.00000 21 -7.0195 2.00000 22 -6.5148 2.00000 23 -6.2733 2.00003 24 -6.1136 2.00215 25 -5.7769 1.99587 26 0.1914 0.00000 27 0.2404 0.00000 28 0.3929 0.00000 29 0.5801 0.00000 30 0.9292 0.00000 31 1.1872 0.00000 32 1.2751 0.00000 33 1.5361 0.00000 34 1.6800 0.00000 35 1.7168 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2429 2.00000 2 -23.7311 2.00000 3 -23.6696 2.00000 4 -23.1339 2.00000 5 -14.2081 2.00000 6 -13.1146 2.00000 7 -12.8876 2.00000 8 -11.2456 2.00000 9 -10.7759 2.00000 10 -9.7612 2.00000 11 -9.5592 2.00000 12 -9.2571 2.00000 13 -9.2386 2.00000 14 -8.7529 2.00000 15 -8.6318 2.00000 16 -8.3615 2.00000 17 -8.1204 2.00000 18 -7.5639 2.00000 19 -7.4962 2.00000 20 -7.1136 2.00000 21 -7.0192 2.00000 22 -6.4913 2.00000 23 -6.2745 2.00003 24 -6.1115 2.00226 25 -5.7764 1.99476 26 0.1122 0.00000 27 0.1860 0.00000 28 0.5216 0.00000 29 0.6332 0.00000 30 0.7974 0.00000 31 0.9236 0.00000 32 1.3110 0.00000 33 1.5299 0.00000 34 1.7719 0.00000 35 1.8567 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2429 2.00000 2 -23.7310 2.00000 3 -23.6696 2.00000 4 -23.1339 2.00000 5 -14.2062 2.00000 6 -13.1180 2.00000 7 -12.8912 2.00000 8 -11.2296 2.00000 9 -10.7689 2.00000 10 -9.8027 2.00000 11 -9.5568 2.00000 12 -9.2623 2.00000 13 -9.2441 2.00000 14 -8.7342 2.00000 15 -8.6271 2.00000 16 -8.3241 2.00000 17 -8.1429 2.00000 18 -7.5602 2.00000 19 -7.4954 2.00000 20 -7.1035 2.00000 21 -7.0204 2.00000 22 -6.5149 2.00000 23 -6.2727 2.00003 24 -6.1133 2.00217 25 -5.7794 2.00156 26 0.1999 0.00000 27 0.3820 0.00000 28 0.5137 0.00000 29 0.6103 0.00000 30 0.9049 0.00000 31 0.9685 0.00000 32 1.3044 0.00000 33 1.4098 0.00000 34 1.5348 0.00000 35 1.6603 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2430 2.00000 2 -23.7311 2.00000 3 -23.6696 2.00000 4 -23.1338 2.00000 5 -14.2062 2.00000 6 -13.1181 2.00000 7 -12.8910 2.00000 8 -11.2297 2.00000 9 -10.7693 2.00000 10 -9.8046 2.00000 11 -9.5561 2.00000 12 -9.2605 2.00000 13 -9.2440 2.00000 14 -8.7334 2.00000 15 -8.6285 2.00000 16 -8.3244 2.00000 17 -8.1431 2.00000 18 -7.5602 2.00000 19 -7.4946 2.00000 20 -7.1037 2.00000 21 -7.0188 2.00000 22 -6.5150 2.00000 23 -6.2742 2.00003 24 -6.1132 2.00217 25 -5.7775 1.99727 26 0.1694 0.00000 27 0.3014 0.00000 28 0.4493 0.00000 29 0.6686 0.00000 30 0.9134 0.00000 31 1.0849 0.00000 32 1.2384 0.00000 33 1.4169 0.00000 34 1.5950 0.00000 35 1.6516 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2429 2.00000 2 -23.7310 2.00000 3 -23.6696 2.00000 4 -23.1339 2.00000 5 -14.2081 2.00000 6 -13.1146 2.00000 7 -12.8877 2.00000 8 -11.2454 2.00000 9 -10.7755 2.00000 10 -9.7591 2.00000 11 -9.5601 2.00000 12 -9.2593 2.00000 13 -9.2389 2.00000 14 -8.7529 2.00000 15 -8.6302 2.00000 16 -8.3614 2.00000 17 -8.1204 2.00000 18 -7.5640 2.00000 19 -7.4969 2.00000 20 -7.1134 2.00000 21 -7.0203 2.00000 22 -6.4912 2.00000 23 -6.2740 2.00003 24 -6.1108 2.00229 25 -5.7787 1.99985 26 0.0989 0.00000 27 0.2536 0.00000 28 0.5574 0.00000 29 0.8347 0.00000 30 0.8673 0.00000 31 0.9635 0.00000 32 1.2095 0.00000 33 1.3500 0.00000 34 1.5002 0.00000 35 1.6643 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2425 2.00000 2 -23.7307 2.00000 3 -23.6692 2.00000 4 -23.1335 2.00000 5 -14.2060 2.00000 6 -13.1178 2.00000 7 -12.8910 2.00000 8 -11.2293 2.00000 9 -10.7685 2.00000 10 -9.8023 2.00000 11 -9.5568 2.00000 12 -9.2620 2.00000 13 -9.2442 2.00000 14 -8.7331 2.00000 15 -8.6267 2.00000 16 -8.3238 2.00000 17 -8.1427 2.00000 18 -7.5596 2.00000 19 -7.4947 2.00000 20 -7.1029 2.00000 21 -7.0193 2.00000 22 -6.5142 2.00000 23 -6.2732 2.00003 24 -6.1123 2.00222 25 -5.7793 2.00127 26 0.1652 0.00000 27 0.3712 0.00000 28 0.5891 0.00000 29 0.7034 0.00000 30 0.9750 0.00000 31 1.1008 0.00000 32 1.2121 0.00000 33 1.3411 0.00000 34 1.5073 0.00000 35 1.6715 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 13.678 -16.759 -0.038 -0.024 0.005 0.048 0.031 -0.006 -16.759 20.564 0.049 0.031 -0.006 -0.061 -0.039 0.008 -0.038 0.049 -10.249 0.012 -0.044 12.660 -0.016 0.058 -0.024 0.031 0.012 -10.243 0.056 -0.016 12.652 -0.075 0.005 -0.006 -0.044 0.056 -10.346 0.058 -0.075 12.789 0.048 -0.061 12.660 -0.016 0.058 -15.558 0.021 -0.079 0.031 -0.039 -0.016 12.652 -0.075 0.021 -15.547 0.101 -0.006 0.008 0.058 -0.075 12.789 -0.079 0.101 -15.731 total augmentation occupancy for first ion, spin component: 1 3.009 0.572 0.133 0.082 -0.019 0.054 0.033 -0.008 0.572 0.139 0.125 0.078 -0.016 0.025 0.015 -0.003 0.133 0.125 2.264 -0.027 0.084 0.282 -0.017 0.060 0.082 0.078 -0.027 2.281 -0.110 -0.017 0.279 -0.077 -0.019 -0.016 0.084 -0.110 2.467 0.060 -0.077 0.416 0.054 0.025 0.282 -0.017 0.060 0.039 -0.005 0.017 0.033 0.015 -0.017 0.279 -0.077 -0.005 0.040 -0.022 -0.008 -0.003 0.060 -0.077 0.416 0.017 -0.022 0.078 ------------------------ 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 283.01553 1251.25536 -398.47276 -66.09689 -95.40443 -665.19283 Hartree 954.25455 1686.39950 463.78260 -52.59841 -69.52225 -440.50684 E(xc) -204.35634 -203.82020 -204.97028 -0.03890 -0.02914 -0.58901 Local -1811.49196 -3496.45294 -658.41390 119.67820 162.82035 1085.71082 n-local 14.73471 14.41094 15.22803 0.88909 -0.20259 0.59581 augment 7.35442 6.91875 7.95809 -0.15693 0.07766 0.62468 Kinetic 743.02942 734.76099 763.81328 -4.42583 2.61401 20.72844 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.9266036 1.0054595 -3.5418850 -2.7496713 0.3536115 1.3710677 in kB -9.4954700 1.6109244 -5.6747279 -4.4054610 0.5665483 2.1966936 external PRESSURE = -4.5197578 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 ----------------------------------------------------------------------------------------------- -.426E+02 0.189E+03 0.736E+02 0.447E+02 -.205E+03 -.835E+02 -.195E+01 0.158E+02 0.994E+01 -.871E-04 -.360E-03 -.161E-03 -.169E+03 -.585E+02 0.101E+03 0.181E+03 0.637E+02 -.108E+03 -.118E+02 -.559E+01 0.629E+01 -.257E-03 0.288E-03 -.997E-04 0.816E+02 0.691E+02 -.201E+03 -.796E+02 -.762E+02 0.222E+03 -.194E+01 0.704E+01 -.208E+02 -.208E-03 0.208E-03 -.379E-03 0.143E+03 -.110E+03 0.784E+02 -.158E+03 0.111E+03 -.960E+02 0.164E+02 -.743E+00 0.175E+02 -.656E-04 0.306E-03 -.173E-03 0.110E+03 0.150E+03 -.721E+01 -.112E+03 -.152E+03 0.737E+01 0.230E+01 0.246E+01 0.354E-01 0.176E-03 -.449E-03 -.466E-03 -.165E+03 0.827E+02 0.410E+02 0.169E+03 -.831E+02 -.415E+02 -.373E+01 0.145E+00 0.529E+00 -.206E-03 0.162E-04 -.578E-04 0.102E+03 -.955E+02 -.138E+03 -.102E+03 0.968E+02 0.141E+03 0.333E+00 -.134E+01 -.262E+01 0.273E-04 0.743E-03 -.446E-03 -.462E+02 -.161E+03 0.597E+02 0.522E+02 0.162E+03 -.629E+02 -.647E+01 -.169E+01 0.331E+01 -.395E-03 -.186E-03 0.116E-03 0.886E+01 0.423E+02 -.293E+02 -.881E+01 -.450E+02 0.312E+02 -.307E-01 0.254E+01 -.198E+01 0.541E-06 -.461E-04 -.386E-04 0.439E+02 0.182E+02 0.289E+02 -.463E+02 -.183E+02 -.310E+02 0.239E+01 0.814E-01 0.207E+01 0.297E-04 -.165E-04 -.106E-05 -.298E+02 0.219E+02 0.426E+02 0.310E+02 -.231E+02 -.454E+02 -.116E+01 0.111E+01 0.280E+01 -.155E-05 -.179E-04 -.111E-04 -.449E+02 0.113E+02 -.288E+02 0.470E+02 -.116E+02 0.312E+02 -.214E+01 0.117E+00 -.234E+01 0.382E-05 -.433E-05 -.132E-04 0.482E+02 -.146E+02 -.199E+02 -.510E+02 0.151E+02 0.203E+02 0.302E+01 -.411E+00 -.649E+00 0.337E-04 0.284E-04 -.122E-05 -.127E+02 -.277E+02 -.467E+02 0.143E+02 0.290E+02 0.488E+02 -.173E+01 -.152E+01 -.210E+01 -.251E-04 0.468E-04 -.227E-04 -.104E+02 -.393E+02 0.436E+01 0.139E+02 0.428E+02 -.507E+01 -.384E+01 -.295E+01 0.795E+00 -.354E-04 -.366E-04 0.107E-04 -.136E+01 -.277E+02 0.485E+02 0.783E+00 0.289E+02 -.515E+02 0.191E+00 -.115E+01 0.303E+01 -.623E-05 0.102E-04 0.279E-04 -.365E+02 -.366E+02 -.172E+02 0.382E+02 0.384E+02 0.191E+02 -.222E+01 -.163E+01 -.152E+01 -.682E-04 -.546E-05 -.327E-04 0.304E+02 -.277E+02 -.287E+01 -.343E+02 0.256E+02 0.369E+01 0.417E+01 0.268E+01 -.953E+00 0.188E-04 -.705E-04 0.952E-05 ----------------------------------------------------------------------------------------------- 0.817E+01 -.149E+02 -.133E+02 -.213E-13 0.178E-13 -.249E-13 -.817E+01 0.149E+02 0.133E+02 -.107E-02 0.454E-03 -.174E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71130 2.30263 4.85842 0.112743 0.121231 -0.001425 5.74024 4.78566 4.31958 -0.054794 -0.374879 -0.189404 3.13132 3.52583 6.70089 0.008602 -0.034339 -0.010391 3.34963 5.67883 5.10799 0.897918 0.092383 -0.086315 3.30251 2.22623 5.69510 -0.030268 0.123972 0.196733 6.04898 3.20129 4.50567 0.092909 -0.221587 -0.000002 2.86184 5.14464 6.60699 0.206704 0.028437 -0.049938 4.87556 6.16114 4.46550 -0.482702 -0.722383 0.143372 3.31782 1.04710 6.59235 0.024976 -0.132758 -0.057293 2.17568 2.18816 4.72074 0.030048 -0.018117 0.002967 6.58562 2.68409 3.22686 0.048078 -0.091239 -0.070465 7.04283 3.12261 5.60672 0.014804 -0.196689 0.091255 1.40360 5.36394 6.88763 0.217353 0.112356 -0.316463 3.69635 5.87003 7.61756 -0.072015 -0.157741 0.009498 3.93559 8.08413 4.96935 -0.305179 0.536925 0.089162 4.74186 6.70201 3.09322 -0.389614 0.105611 0.048312 5.86285 6.97845 5.22936 -0.516780 0.211555 0.339051 3.31728 7.65841 5.10665 0.197217 0.617262 -0.138654 ----------------------------------------------------------------------------------- total drift: -0.005524 -0.011699 -0.007890 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6340679843 eV energy without entropy= -90.6465151867 energy(sigma->0) = -90.63821705 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.973 0.005 4.213 2 1.234 2.993 0.005 4.232 3 1.239 2.967 0.005 4.211 4 1.242 2.933 0.005 4.180 5 0.673 0.956 0.304 1.933 6 0.672 0.962 0.315 1.948 7 0.672 0.949 0.295 1.916 8 0.672 0.926 0.286 1.884 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.150 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.159 0.001 0.000 0.161 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.153 0.002 0.000 0.154 -------------------------------------------------- tot 9.17 15.67 1.22 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 160.157 User time (sec): 159.313 System time (sec): 0.844 Elapsed time (sec): 160.296 Maximum memory used (kb): 892372. Average memory used (kb): N/A Minor page faults: 182108 Major page faults: 0 Voluntary context switches: 3157