iterations/neb0_image07_iter298_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finishedvasp.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 10:24:33 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 0.482 0.202 0.503- 6 1.64 5 1.65 2 0.561 0.450 0.439- 8 1.62 6 1.63 3 0.320 0.362 0.646- 5 1.63 7 1.65 4 0.353 0.596 0.517- 7 1.65 8 1.65 5 0.340 0.212 0.586- 10 1.49 9 1.49 3 1.63 1 1.65 6 0.609 0.295 0.456- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.289 0.523 0.650- 14 1.48 13 1.49 4 1.65 3 1.65 8 0.497 0.599 0.436- 16 1.48 17 1.49 2 1.62 4 1.65 9 0.342 0.117 0.700- 5 1.49 10 0.231 0.179 0.489- 5 1.49 11 0.659 0.249 0.324- 6 1.49 12 0.714 0.288 0.562- 6 1.49 13 0.142 0.543 0.655- 7 1.49 14 0.352 0.580 0.772- 7 1.48 15 0.345 0.893 0.473- 18 0.75 16 0.471 0.637 0.295- 8 1.48 17 0.595 0.691 0.498- 8 1.49 18 0.308 0.859 0.530- 15 0.75 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) 0.482416320 0.201943270 0.502718360 0.561334470 0.449823570 0.439192290 0.320376850 0.361615810 0.645807240 0.353015600 0.595738340 0.516656130 0.339763590 0.211850540 0.585603350 0.609031310 0.294886040 0.456470900 0.289098270 0.523465550 0.650094690 0.496680290 0.598558350 0.435655710 0.341765950 0.116660580 0.700258160 0.231273330 0.179437020 0.488856900 0.658748840 0.248689990 0.324220250 0.713648330 0.287725870 0.561971500 0.141757150 0.542848840 0.654953480 0.352218580 0.579740990 0.772110030 0.344832050 0.892572450 0.473470860 0.470941120 0.636669880 0.294911190 0.595427850 0.690794250 0.498449520 0.307755830 0.859496660 0.529657210 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) 0.48241632 0.20194327 0.50271836 0.56133447 0.44982357 0.43919229 0.32037685 0.36161581 0.64580724 0.35301560 0.59573834 0.51665613 0.33976359 0.21185054 0.58560335 0.60903131 0.29488604 0.45647090 0.28909827 0.52346555 0.65009469 0.49668029 0.59855835 0.43565571 0.34176595 0.11666058 0.70025816 0.23127333 0.17943702 0.48885690 0.65874884 0.24868999 0.32422025 0.71364833 0.28772587 0.56197150 0.14175715 0.54284884 0.65495348 0.35221858 0.57974099 0.77211003 0.34483205 0.89257245 0.47347086 0.47094112 0.63666988 0.29491119 0.59542785 0.69079425 0.49844952 0.30775583 0.85949666 0.52965721 position of ions in cartesian coordinates (Angst): 4.82416320 2.01943270 5.02718360 5.61334470 4.49823570 4.39192290 3.20376850 3.61615810 6.45807240 3.53015600 5.95738340 5.16656130 3.39763590 2.11850540 5.85603350 6.09031310 2.94886040 4.56470900 2.89098270 5.23465550 6.50094690 4.96680290 5.98558350 4.35655710 3.41765950 1.16660580 7.00258160 2.31273330 1.79437020 4.88856900 6.58748840 2.48689990 3.24220250 7.13648330 2.87725870 5.61971500 1.41757150 5.42848840 6.54953480 3.52218580 5.79740990 7.72110030 3.44832050 8.92572450 4.73470860 4.70941120 6.36669880 2.94911190 5.95427850 6.90794250 4.98449520 3.07755830 8.59496660 5.29657210 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 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 : 632 total energy-change (2. order) : 0.3732832E+03 (-0.1432653E+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 = 1114.66841484 -Hartree energ DENC = -2904.12521624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18637932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00356887 eigenvalues EBANDS = -270.17481284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.28315194 eV energy without entropy = 373.27958307 energy(sigma->0) = 373.28196232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3694232E+03 (-0.3583011E+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 = 1114.66841484 -Hartree energ DENC = -2904.12521624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18637932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00625131 eigenvalues EBANDS = -639.60069173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.85995549 eV energy without entropy = 3.85370418 energy(sigma->0) = 3.85787172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1003686E+03 (-0.1000380E+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 = 1114.66841484 -Hartree energ DENC = -2904.12521624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18637932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01378554 eigenvalues EBANDS = -739.97682106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.50863960 eV energy without entropy = -96.52242515 energy(sigma->0) = -96.51323478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4737605E+01 (-0.4725371E+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 = 1114.66841484 -Hartree energ DENC = -2904.12521624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18637932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01658132 eigenvalues EBANDS = -744.71722195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24624472 eV energy without entropy = -101.26282604 energy(sigma->0) = -101.25177182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9306980E-01 (-0.9302908E-01) number of electron 50.0000103 magnetization augmentation part 2.7134060 magnetization Broyden mixing: rms(total) = 0.22877E+01 rms(broyden)= 0.22868E+01 rms(prec ) = 0.27903E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -2904.12521624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18637932 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01632994 eigenvalues EBANDS = -744.81004037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33931452 eV energy without entropy = -101.35564446 energy(sigma->0) = -101.34475783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8737709E+01 (-0.3105836E+01) number of electron 50.0000089 magnetization augmentation part 2.1497505 magnetization Broyden mixing: rms(total) = 0.11971E+01 rms(broyden)= 0.11968E+01 rms(prec ) = 0.13300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 1.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3006.85351633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02536834 PAW double counting = 3178.30715983 -3116.72272979 entropy T*S EENTRO = 0.01870699 eigenvalues EBANDS = -638.68016017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.60160510 eV energy without entropy = -92.62031208 energy(sigma->0) = -92.60784076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8863304E+00 (-0.1730361E+00) number of electron 50.0000087 magnetization augmentation part 2.0605287 magnetization Broyden mixing: rms(total) = 0.47848E+00 rms(broyden)= 0.47841E+00 rms(prec ) = 0.58287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1152 1.4365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3034.29876006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25626863 PAW double counting = 4939.25855670 -4877.82353987 entropy T*S EENTRO = 0.01585095 eigenvalues EBANDS = -612.42721709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71527471 eV energy without entropy = -91.73112566 energy(sigma->0) = -91.72055836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3811252E+00 (-0.5260975E-01) number of electron 50.0000087 magnetization augmentation part 2.0786171 magnetization Broyden mixing: rms(total) = 0.16511E+00 rms(broyden)= 0.16510E+00 rms(prec ) = 0.22551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 2.2010 1.1135 1.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3050.11488098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55191424 PAW double counting = 5707.17425709 -5645.75709735 entropy T*S EENTRO = 0.01400362 eigenvalues EBANDS = -597.50591217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33414951 eV energy without entropy = -91.34815313 energy(sigma->0) = -91.33881738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8798042E-01 (-0.1340003E-01) number of electron 50.0000087 magnetization augmentation part 2.0811074 magnetization Broyden mixing: rms(total) = 0.42680E-01 rms(broyden)= 0.42660E-01 rms(prec ) = 0.87328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5938 2.4517 1.0973 1.0973 1.7288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3066.18141516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56398308 PAW double counting = 6018.99615516 -5957.63348555 entropy T*S EENTRO = 0.01384961 eigenvalues EBANDS = -582.30882226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24616909 eV energy without entropy = -91.26001869 energy(sigma->0) = -91.25078562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) : 0.9584980E-02 (-0.4802887E-02) number of electron 50.0000087 magnetization augmentation part 2.0706414 magnetization Broyden mixing: rms(total) = 0.30735E-01 rms(broyden)= 0.30724E-01 rms(prec ) = 0.54025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6559 2.4875 2.4875 0.9576 1.1735 1.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3076.61875558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96095647 PAW double counting = 6027.48890311 -5966.14009842 entropy T*S EENTRO = 0.01418197 eigenvalues EBANDS = -572.24533769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23658411 eV energy without entropy = -91.25076608 energy(sigma->0) = -91.24131143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4988468E-02 (-0.1527157E-02) number of electron 50.0000087 magnetization augmentation part 2.0787047 magnetization Broyden mixing: rms(total) = 0.16145E-01 rms(broyden)= 0.16136E-01 rms(prec ) = 0.31465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6391 2.7610 2.2412 1.5704 0.9461 1.1580 1.1580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3077.65870446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85045755 PAW double counting = 5944.26773036 -5882.86666118 entropy T*S EENTRO = 0.01414746 eigenvalues EBANDS = -571.15210834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24157258 eV energy without entropy = -91.25572004 energy(sigma->0) = -91.24628840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2456193E-02 (-0.2666885E-03) number of electron 50.0000087 magnetization augmentation part 2.0786636 magnetization Broyden mixing: rms(total) = 0.12112E-01 rms(broyden)= 0.12112E-01 rms(prec ) = 0.20963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8491 3.9669 2.5533 2.0866 0.9509 1.0473 1.1696 1.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3080.56494659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94867226 PAW double counting = 5962.25322619 -5900.85201896 entropy T*S EENTRO = 0.01414280 eigenvalues EBANDS = -568.34667051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24402877 eV energy without entropy = -91.25817157 energy(sigma->0) = -91.24874304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4325838E-02 (-0.3813148E-03) number of electron 50.0000087 magnetization augmentation part 2.0741051 magnetization Broyden mixing: rms(total) = 0.66363E-02 rms(broyden)= 0.66288E-02 rms(prec ) = 0.10561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7546 4.1641 2.5202 2.1752 1.1409 1.1409 1.0473 0.9239 0.9239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3082.94031497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99543839 PAW double counting = 5972.21604024 -5910.81976055 entropy T*S EENTRO = 0.01420418 eigenvalues EBANDS = -566.01752792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24835461 eV energy without entropy = -91.26255878 energy(sigma->0) = -91.25308933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2438433E-02 (-0.6559666E-04) number of electron 50.0000087 magnetization augmentation part 2.0754733 magnetization Broyden mixing: rms(total) = 0.28091E-02 rms(broyden)= 0.28073E-02 rms(prec ) = 0.56836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9730 5.7311 2.7255 2.3206 1.6057 0.9515 1.1080 1.1080 1.1034 1.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3082.96034910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98117697 PAW double counting = 5969.74926952 -5908.34948495 entropy T*S EENTRO = 0.01423396 eigenvalues EBANDS = -565.98920546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25079304 eV energy without entropy = -91.26502700 energy(sigma->0) = -91.25553769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2678474E-02 (-0.3899047E-04) number of electron 50.0000087 magnetization augmentation part 2.0759835 magnetization Broyden mixing: rms(total) = 0.21743E-02 rms(broyden)= 0.21732E-02 rms(prec ) = 0.35682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9941 6.3124 2.8359 2.3030 2.0989 0.9809 0.9809 1.1612 1.1612 1.0536 1.0536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3083.19572135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97727460 PAW double counting = 5968.43773516 -5907.03918118 entropy T*S EENTRO = 0.01425977 eigenvalues EBANDS = -565.75140455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25347152 eV energy without entropy = -91.26773129 energy(sigma->0) = -91.25822477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1063877E-02 (-0.9773772E-05) number of electron 50.0000087 magnetization augmentation part 2.0761070 magnetization Broyden mixing: rms(total) = 0.11242E-02 rms(broyden)= 0.11237E-02 rms(prec ) = 0.18802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1203 7.1021 3.5734 2.6270 2.1258 1.5519 1.1417 1.1417 0.9396 0.9396 1.0901 1.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3083.16419436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97133955 PAW double counting = 5967.06015042 -5905.66054398 entropy T*S EENTRO = 0.01424384 eigenvalues EBANDS = -565.77909690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25453539 eV energy without entropy = -91.26877923 energy(sigma->0) = -91.25928334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5571915E-03 (-0.1001359E-04) number of electron 50.0000087 magnetization augmentation part 2.0756828 magnetization Broyden mixing: rms(total) = 0.12869E-02 rms(broyden)= 0.12861E-02 rms(prec ) = 0.16887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0773 7.2263 3.7263 2.5883 2.2217 1.6929 1.1165 1.1165 1.1535 1.1535 0.9947 0.9947 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3083.18902239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97342627 PAW double counting = 5968.80979872 -5907.41062928 entropy T*S EENTRO = 0.01423853 eigenvalues EBANDS = -565.75647048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25509258 eV energy without entropy = -91.26933112 energy(sigma->0) = -91.25983876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1253342E-03 (-0.2902148E-05) number of electron 50.0000087 magnetization augmentation part 2.0758045 magnetization Broyden mixing: rms(total) = 0.32637E-03 rms(broyden)= 0.32532E-03 rms(prec ) = 0.50610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1190 7.6245 4.2032 2.5832 2.5832 1.8240 1.1530 1.1530 1.1742 1.1742 1.1822 0.9431 0.9748 0.9748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3083.15763842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97220048 PAW double counting = 5967.18737701 -5905.78836265 entropy T*S EENTRO = 0.01425384 eigenvalues EBANDS = -565.78661422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25521792 eV energy without entropy = -91.26947176 energy(sigma->0) = -91.25996920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.7914696E-04 (-0.1325907E-05) number of electron 50.0000087 magnetization augmentation part 2.0757460 magnetization Broyden mixing: rms(total) = 0.37200E-03 rms(broyden)= 0.37178E-03 rms(prec ) = 0.48430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1170 7.7437 4.5842 2.7521 2.5406 1.9922 1.6521 1.0943 1.0943 1.1322 1.1322 0.9481 0.9481 1.0123 1.0123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3083.15283346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97223366 PAW double counting = 5967.19894376 -5905.80018952 entropy T*S EENTRO = 0.01425265 eigenvalues EBANDS = -565.79127019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25529706 eV energy without entropy = -91.26954971 energy(sigma->0) = -91.26004795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2459914E-04 (-0.3316034E-06) number of electron 50.0000087 magnetization augmentation part 2.0757402 magnetization Broyden mixing: rms(total) = 0.26791E-03 rms(broyden)= 0.26788E-03 rms(prec ) = 0.34452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1159 7.8553 4.8555 2.8264 2.6686 2.1356 1.7887 1.1569 1.1569 1.1542 1.1542 1.0708 1.0708 0.9289 0.9580 0.9580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3083.15279820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97232926 PAW double counting = 5967.33259656 -5905.93386999 entropy T*S EENTRO = 0.01425030 eigenvalues EBANDS = -565.79139562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25532166 eV energy without entropy = -91.26957196 energy(sigma->0) = -91.26007176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 438 total energy-change (2. order) :-0.7954878E-05 (-0.2356308E-06) number of electron 50.0000087 magnetization augmentation part 2.0757402 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1114.66841484 -Hartree energ DENC = -3083.15580166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97243940 PAW double counting = 5967.38689271 -5905.98812649 entropy T*S EENTRO = 0.01424647 eigenvalues EBANDS = -565.78854608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25532962 eV energy without entropy = -91.26957609 energy(sigma->0) = -91.26007844 -------------------------------------------------------------------------------------------------------- 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 -79.5948 2 -79.7121 3 -79.7214 4 -79.6981 5 -93.0907 6 -93.0778 7 -93.2021 8 -93.1178 9 -39.6016 10 -39.5814 11 -39.6294 12 -39.6010 13 -39.7622 14 -39.6985 15 -40.3894 16 -39.6783 17 -39.6221 18 -40.4089 E-fermi : -5.6447 XC(G=0): -2.5837 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3356 2.00000 2 -23.7790 2.00000 3 -23.7602 2.00000 4 -23.2065 2.00000 5 -14.3387 2.00000 6 -13.2982 2.00000 7 -12.8789 2.00000 8 -11.0720 2.00000 9 -10.2944 2.00000 10 -9.5579 2.00000 11 -9.3124 2.00000 12 -9.2148 2.00000 13 -9.1463 2.00000 14 -9.0466 2.00000 15 -8.7012 2.00000 16 -8.6491 2.00000 17 -8.2562 2.00000 18 -7.5533 2.00000 19 -7.3191 2.00000 20 -7.2367 2.00000 21 -7.0693 2.00000 22 -6.7928 2.00000 23 -6.1468 2.00221 24 -6.1054 2.00532 25 -5.8072 1.98645 26 0.1607 0.00000 27 0.3538 0.00000 28 0.5347 0.00000 29 0.6322 0.00000 30 0.8027 0.00000 31 1.3538 0.00000 32 1.3930 0.00000 33 1.5082 0.00000 34 1.5753 0.00000 35 1.8318 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3361 2.00000 2 -23.7796 2.00000 3 -23.7606 2.00000 4 -23.2069 2.00000 5 -14.3389 2.00000 6 -13.2984 2.00000 7 -12.8794 2.00000 8 -11.0727 2.00000 9 -10.2929 2.00000 10 -9.5594 2.00000 11 -9.3120 2.00000 12 -9.2173 2.00000 13 -9.1466 2.00000 14 -9.0473 2.00000 15 -8.7003 2.00000 16 -8.6500 2.00000 17 -8.2563 2.00000 18 -7.5543 2.00000 19 -7.3197 2.00000 20 -7.2379 2.00000 21 -7.0709 2.00000 22 -6.7941 2.00000 23 -6.1438 2.00236 24 -6.1062 2.00524 25 -5.8132 2.00040 26 0.3018 0.00000 27 0.3443 0.00000 28 0.5450 0.00000 29 0.7054 0.00000 30 0.7919 0.00000 31 0.9525 0.00000 32 1.4686 0.00000 33 1.4951 0.00000 34 1.5542 0.00000 35 1.8042 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3360 2.00000 2 -23.7795 2.00000 3 -23.7607 2.00000 4 -23.2070 2.00000 5 -14.3383 2.00000 6 -13.2983 2.00000 7 -12.8818 2.00000 8 -11.0696 2.00000 9 -10.2532 2.00000 10 -9.5928 2.00000 11 -9.4924 2.00000 12 -9.2172 2.00000 13 -9.1026 2.00000 14 -8.8874 2.00000 15 -8.7003 2.00000 16 -8.6497 2.00000 17 -8.2680 2.00000 18 -7.5566 2.00000 19 -7.3205 2.00000 20 -7.2286 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-------------------------------------------------------------------------------------------------------- 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 13.664 -16.741 -0.048 -0.016 0.005 0.061 0.021 -0.006 -16.741 20.541 0.061 0.021 -0.006 -0.077 -0.026 0.008 -0.048 0.061 -10.234 0.012 -0.036 12.640 -0.016 0.048 -0.016 0.021 0.012 -10.230 0.061 -0.016 12.634 -0.082 0.005 -0.006 -0.036 0.061 -10.325 0.048 -0.082 12.761 0.061 -0.077 12.640 -0.016 0.048 -15.529 0.021 -0.064 0.021 -0.026 -0.016 12.634 -0.082 0.021 -15.521 0.110 -0.006 0.008 0.048 -0.082 12.761 -0.064 0.110 -15.691 total augmentation occupancy for first ion, spin component: 1 3.008 0.572 0.172 0.054 -0.016 0.070 0.022 -0.007 0.572 0.140 0.157 0.053 -0.017 0.032 0.010 -0.003 0.172 0.157 2.276 -0.026 0.072 0.285 -0.017 0.049 0.054 0.053 -0.026 2.282 -0.113 -0.016 0.283 -0.083 -0.016 -0.017 0.072 -0.113 2.458 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------------------------------------------------------------------------------------- Total -2.8981693 -1.2922781 -3.1054994 -0.4689739 0.1667930 0.2968317 in kB -4.6433812 -2.0704587 -4.9755608 -0.7513793 0.2672319 0.4755769 external PRESSURE = -3.8964669 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 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0.584E-04 -.395E-04 -.372E+02 -.367E+02 -.102E+02 0.392E+02 0.387E+02 0.116E+02 -.213E+01 -.194E+01 -.131E+01 -.401E-04 0.508E-04 -.299E-04 0.207E+02 -.221E+01 -.149E+02 -.232E+02 -.308E-01 0.186E+02 0.251E+01 0.227E+01 -.378E+01 0.589E-04 0.173E-04 0.785E-05 ----------------------------------------------------------------------------------------------- -.553E+01 -.576E+01 -.673E+01 -.284E-13 0.197E-13 0.000E+00 0.551E+01 0.575E+01 0.674E+01 -.182E-04 -.876E-04 0.352E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.82416 2.01943 5.02718 -0.236254 -0.141285 0.124011 5.61334 4.49824 4.39192 0.257673 -0.169176 -0.075054 3.20377 3.61616 6.45807 -0.181766 0.550808 0.276907 3.53016 5.95738 5.16656 -0.062163 0.055112 0.072394 3.39764 2.11851 5.85603 0.168729 -0.344033 -0.219724 6.09031 2.94886 4.56471 0.082835 0.018268 -0.036216 2.89098 5.23466 6.50095 0.075712 -0.375997 -0.026250 4.96680 5.98558 4.35656 -0.016163 0.118696 0.029242 3.41766 1.16661 7.00258 0.044033 0.031013 -0.078428 2.31273 1.79437 4.88857 -0.039753 0.020886 0.044408 6.58749 2.48690 3.24220 -0.000884 -0.105040 0.034365 7.13648 2.87726 5.61971 0.064955 0.015143 -0.015748 1.41757 5.42849 6.54953 0.021973 0.073033 -0.166807 3.52219 5.79741 7.72110 0.073177 -0.001227 0.049202 3.44832 8.92572 4.73471 -0.002435 0.096913 -0.017870 4.70941 6.36670 2.94911 -0.112107 0.061574 -0.064409 5.95428 6.90794 4.98450 -0.141423 0.065628 0.086187 3.07756 8.59497 5.29657 0.003860 0.029684 -0.016210 ----------------------------------------------------------------------------------- total drift: -0.017066 -0.006751 0.006675 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2553296186 eV energy without entropy= -91.2695760852 energy(sigma->0) = -91.26007844 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.214 2 1.230 3.001 0.004 4.234 3 1.231 2.988 0.004 4.223 4 1.238 2.967 0.005 4.211 5 0.672 0.956 0.310 1.938 6 0.671 0.961 0.316 1.948 7 0.671 0.953 0.303 1.926 8 0.672 0.962 0.314 1.948 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.15 15.77 1.26 26.18 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 152.959 User time (sec): 152.191 System time (sec): 0.768 Elapsed time (sec): 153.098 Maximum memory used (kb): 889452. Average memory used (kb): N/A Minor page faults: 146801 Major page faults: 0 Voluntary context switches: 2222