iterations/neb0_image02_iter102_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 01:14:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.238 0.479- 5 1.64 6 1.64 2 0.540 0.476 0.374- 6 1.64 8 1.65 3 0.331 0.374 0.666- 5 1.64 7 1.65 4 0.278 0.633 0.600- 18 0.97 7 1.65 5 0.329 0.243 0.567- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.594 0.333 0.432- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.264 0.516 0.716- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.532 0.641 0.377- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.474- 5 1.49 11 0.663 0.261 0.322- 6 1.49 12 0.684 0.356 0.549- 6 1.49 13 0.118 0.496 0.738- 7 1.49 14 0.337 0.559 0.839- 7 1.49 15 0.393 0.686 0.353- 8 1.48 16 0.622 0.696 0.271- 8 1.49 17 0.578 0.692 0.510- 8 1.50 18 0.340 0.707 0.613- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467631340 0.237974330 0.478949310 0.539893410 0.476036980 0.374317820 0.330639110 0.374115580 0.666168820 0.277992350 0.632809080 0.599618350 0.329310010 0.242643670 0.567310280 0.593577470 0.332524790 0.432134510 0.264178830 0.516303700 0.715563020 0.532338440 0.640583290 0.377075180 0.325582170 0.120316090 0.651506890 0.213435990 0.248373250 0.474059510 0.663209340 0.261117010 0.322073440 0.684158740 0.355548130 0.548655560 0.118287170 0.496009240 0.737671490 0.336842340 0.558532760 0.838785450 0.393076140 0.685869050 0.352779970 0.621562090 0.695652310 0.270959800 0.578449380 0.691584990 0.510280800 0.339921780 0.706523750 0.613147810 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) 0.46763134 0.23797433 0.47894931 0.53989341 0.47603698 0.37431782 0.33063911 0.37411558 0.66616882 0.27799235 0.63280908 0.59961835 0.32931001 0.24264367 0.56731028 0.59357747 0.33252479 0.43213451 0.26417883 0.51630370 0.71556302 0.53233844 0.64058329 0.37707518 0.32558217 0.12031609 0.65150689 0.21343599 0.24837325 0.47405951 0.66320934 0.26111701 0.32207344 0.68415874 0.35554813 0.54865556 0.11828717 0.49600924 0.73767149 0.33684234 0.55853276 0.83878545 0.39307614 0.68586905 0.35277997 0.62156209 0.69565231 0.27095980 0.57844938 0.69158499 0.51028080 0.33992178 0.70652375 0.61314781 position of ions in cartesian coordinates (Angst): 4.67631340 2.37974330 4.78949310 5.39893410 4.76036980 3.74317820 3.30639110 3.74115580 6.66168820 2.77992350 6.32809080 5.99618350 3.29310010 2.42643670 5.67310280 5.93577470 3.32524790 4.32134510 2.64178830 5.16303700 7.15563020 5.32338440 6.40583290 3.77075180 3.25582170 1.20316090 6.51506890 2.13435990 2.48373250 4.74059510 6.63209340 2.61117010 3.22073440 6.84158740 3.55548130 5.48655560 1.18287170 4.96009240 7.37671490 3.36842340 5.58532760 8.38785450 3.93076140 6.85869050 3.52779970 6.21562090 6.95652310 2.70959800 5.78449380 6.91584990 5.10280800 3.39921780 7.06523750 6.13147810 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3677880E+03 (-0.1429455E+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 = 901.64666215 -Hartree energ DENC = -2696.15660237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89284630 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00220442 eigenvalues EBANDS = -270.31756190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.78795775 eV energy without entropy = 367.79016217 energy(sigma->0) = 367.78869256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3631342E+03 (-0.3484221E+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 = 901.64666215 -Hartree energ DENC = -2696.15660237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89284630 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00434487 eigenvalues EBANDS = -633.45832794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.65374100 eV energy without entropy = 4.64939613 energy(sigma->0) = 4.65229271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001371E+03 (-0.9980451E+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 = 901.64666215 -Hartree energ DENC = -2696.15660237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89284630 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01913919 eigenvalues EBANDS = -733.61027051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.48340725 eV energy without entropy = -95.50254643 energy(sigma->0) = -95.48978698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4684312E+01 (-0.4673294E+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 = 901.64666215 -Hartree energ DENC = -2696.15660237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89284630 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02595166 eigenvalues EBANDS = -738.30139505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16771932 eV energy without entropy = -100.19367098 energy(sigma->0) = -100.17636987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9267431E-01 (-0.9263223E-01) number of electron 50.0000019 magnetization augmentation part 2.6710954 magnetization Broyden mixing: rms(total) = 0.22208E+01 rms(broyden)= 0.22197E+01 rms(prec ) = 0.27309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2696.15660237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89284630 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02550670 eigenvalues EBANDS = -738.39362440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26039363 eV energy without entropy = -100.28590033 energy(sigma->0) = -100.26889586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8596903E+01 (-0.3086089E+01) number of electron 50.0000016 magnetization augmentation part 2.1101287 magnetization Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 1.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2799.05937793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63249186 PAW double counting = 3103.98647411 -3042.39813083 entropy T*S EENTRO = 0.02103460 eigenvalues EBANDS = -632.12779558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66349042 eV energy without entropy = -91.68452502 energy(sigma->0) = -91.67050195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8209696E+00 (-0.1820845E+00) number of electron 50.0000015 magnetization augmentation part 2.0225686 magnetization Broyden mixing: rms(total) = 0.48309E+00 rms(broyden)= 0.48302E+00 rms(prec ) = 0.59039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 1.1394 1.3821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2825.35239977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72035997 PAW double counting = 4730.23758613 -4668.76429978 entropy T*S EENTRO = 0.01966914 eigenvalues EBANDS = -606.98524986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84252083 eV energy without entropy = -90.86218996 energy(sigma->0) = -90.84907720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3852149E+00 (-0.5580987E-01) number of electron 50.0000015 magnetization augmentation part 2.0455256 magnetization Broyden mixing: rms(total) = 0.16863E+00 rms(broyden)= 0.16862E+00 rms(prec ) = 0.23063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2034 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2840.42551292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95468973 PAW double counting = 5438.80288879 -5377.33192892 entropy T*S EENTRO = 0.01893572 eigenvalues EBANDS = -592.75819170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45730595 eV energy without entropy = -90.47624168 energy(sigma->0) = -90.46361786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8900937E-01 (-0.1385155E-01) number of electron 50.0000015 magnetization augmentation part 2.0491517 magnetization Broyden mixing: rms(total) = 0.43378E-01 rms(broyden)= 0.43354E-01 rms(prec ) = 0.87001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 2.3663 1.1097 1.1097 1.4572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2856.63851739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99033276 PAW double counting = 5746.72991138 -5685.31482022 entropy T*S EENTRO = 0.01872860 eigenvalues EBANDS = -577.43574506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36829659 eV energy without entropy = -90.38702518 energy(sigma->0) = -90.37453945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6251251E-02 (-0.4754722E-02) number of electron 50.0000015 magnetization augmentation part 2.0381585 magnetization Broyden mixing: rms(total) = 0.32331E-01 rms(broyden)= 0.32318E-01 rms(prec ) = 0.55202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 2.2697 2.2697 0.9075 1.1161 1.1161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2865.52290266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36027665 PAW double counting = 5781.22912916 -5719.82848533 entropy T*S EENTRO = 0.01805029 eigenvalues EBANDS = -568.89992678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36204534 eV energy without entropy = -90.38009562 energy(sigma->0) = -90.36806210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3589408E-02 (-0.7168642E-03) number of electron 50.0000015 magnetization augmentation part 2.0401945 magnetization Broyden mixing: rms(total) = 0.14877E-01 rms(broyden)= 0.14875E-01 rms(prec ) = 0.33725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 2.6966 1.9488 1.0566 1.1314 1.2286 1.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2866.67313502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31743632 PAW double counting = 5730.18932429 -5668.75645717 entropy T*S EENTRO = 0.01801326 eigenvalues EBANDS = -567.74262976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36563474 eV energy without entropy = -90.38364800 energy(sigma->0) = -90.37163916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3358170E-02 (-0.7334711E-03) number of electron 50.0000015 magnetization augmentation part 2.0445719 magnetization Broyden mixing: rms(total) = 0.13081E-01 rms(broyden)= 0.13071E-01 rms(prec ) = 0.23596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 2.6424 2.6424 0.9550 1.1400 1.1400 1.0914 1.0914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2869.15650068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38784629 PAW double counting = 5727.10789817 -5665.66107651 entropy T*S EENTRO = 0.01812947 eigenvalues EBANDS = -565.34710300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36899291 eV energy without entropy = -90.38712239 energy(sigma->0) = -90.37503607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2829032E-02 (-0.1541050E-03) number of electron 50.0000015 magnetization augmentation part 2.0436554 magnetization Broyden mixing: rms(total) = 0.80881E-02 rms(broyden)= 0.80869E-02 rms(prec ) = 0.15257E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6637 3.3963 2.5228 2.1235 0.9325 1.0899 1.0899 1.0772 1.0772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2869.98800443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36806360 PAW double counting = 5706.11814978 -5644.66736197 entropy T*S EENTRO = 0.01789028 eigenvalues EBANDS = -564.50237255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37182195 eV energy without entropy = -90.38971223 energy(sigma->0) = -90.37778537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3011775E-02 (-0.1329033E-03) number of electron 50.0000015 magnetization augmentation part 2.0422555 magnetization Broyden mixing: rms(total) = 0.57520E-02 rms(broyden)= 0.57492E-02 rms(prec ) = 0.92883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 4.3753 2.4300 2.4300 1.1412 1.1412 1.0510 0.8860 0.9982 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2871.50740320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40806024 PAW double counting = 5718.73986830 -5657.29002409 entropy T*S EENTRO = 0.01774572 eigenvalues EBANDS = -563.02489404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37483372 eV energy without entropy = -90.39257944 energy(sigma->0) = -90.38074896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2320172E-02 (-0.4152160E-04) number of electron 50.0000015 magnetization augmentation part 2.0412703 magnetization Broyden mixing: rms(total) = 0.42667E-02 rms(broyden)= 0.42653E-02 rms(prec ) = 0.63872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7670 5.1396 2.6702 2.2861 1.0595 1.0595 1.4277 1.0813 1.0813 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2872.04392544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42164251 PAW double counting = 5723.55289725 -5662.10609323 entropy T*S EENTRO = 0.01776919 eigenvalues EBANDS = -562.50125752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37715389 eV energy without entropy = -90.39492308 energy(sigma->0) = -90.38307696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1354181E-02 (-0.6088357E-04) number of electron 50.0000015 magnetization augmentation part 2.0430538 magnetization Broyden mixing: rms(total) = 0.31625E-02 rms(broyden)= 0.31589E-02 rms(prec ) = 0.45258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8607 5.7913 2.9006 2.6532 1.7766 1.0258 1.0258 1.1513 1.1513 1.1865 0.9310 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2871.94470565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40555259 PAW double counting = 5717.37747290 -5655.92636418 entropy T*S EENTRO = 0.01779319 eigenvalues EBANDS = -562.59007027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37850807 eV energy without entropy = -90.39630127 energy(sigma->0) = -90.38443914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.8871321E-03 (-0.1490973E-04) number of electron 50.0000015 magnetization augmentation part 2.0430659 magnetization Broyden mixing: rms(total) = 0.20001E-02 rms(broyden)= 0.19997E-02 rms(prec ) = 0.25917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8422 6.3367 2.9891 2.4567 2.1198 1.0235 1.0235 1.1283 1.1283 1.0446 0.9881 0.9881 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2872.03315268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40638016 PAW double counting = 5719.94059115 -5658.48999270 entropy T*S EENTRO = 0.01773294 eigenvalues EBANDS = -562.50276743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37939521 eV energy without entropy = -90.39712814 energy(sigma->0) = -90.38530618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1738089E-03 (-0.4721943E-05) number of electron 50.0000015 magnetization augmentation part 2.0428622 magnetization Broyden mixing: rms(total) = 0.97064E-03 rms(broyden)= 0.97006E-03 rms(prec ) = 0.13602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9124 6.7767 3.4084 2.4835 2.3169 1.5358 1.0358 1.0358 1.1618 1.1618 1.0753 1.0753 0.8970 0.8970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2872.00150679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40432889 PAW double counting = 5719.81398852 -5658.36332357 entropy T*S EENTRO = 0.01773034 eigenvalues EBANDS = -562.53259975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37956902 eV energy without entropy = -90.39729935 energy(sigma->0) = -90.38547913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.2073620E-03 (-0.3035034E-05) number of electron 50.0000015 magnetization augmentation part 2.0425897 magnetization Broyden mixing: rms(total) = 0.30912E-03 rms(broyden)= 0.30827E-03 rms(prec ) = 0.51022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9356 7.3651 4.0048 2.6430 2.2699 1.6794 1.0181 1.0181 1.1059 1.1059 1.0774 1.0774 0.9813 0.8759 0.8759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2872.01125485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40508339 PAW double counting = 5721.23496626 -5659.78460729 entropy T*S EENTRO = 0.01771838 eigenvalues EBANDS = -562.52349562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37977638 eV energy without entropy = -90.39749476 energy(sigma->0) = -90.38568250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5082072E-04 (-0.4306249E-06) number of electron 50.0000015 magnetization augmentation part 2.0425303 magnetization Broyden mixing: rms(total) = 0.39668E-03 rms(broyden)= 0.39659E-03 rms(prec ) = 0.52216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 7.5150 4.1073 2.6221 2.1083 2.1083 1.0561 1.0561 1.2407 1.2407 1.2209 1.2209 0.9615 0.9615 0.9919 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2872.00489021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40491213 PAW double counting = 5721.35947206 -5659.90919779 entropy T*S EENTRO = 0.01771605 eigenvalues EBANDS = -562.52965278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37982720 eV energy without entropy = -90.39754325 energy(sigma->0) = -90.38573255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4844369E-04 (-0.7132004E-06) number of electron 50.0000015 magnetization augmentation part 2.0425013 magnetization Broyden mixing: rms(total) = 0.40785E-03 rms(broyden)= 0.40774E-03 rms(prec ) = 0.51645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9924 7.7619 4.5404 2.6680 2.6680 2.2384 1.7267 1.0351 1.0351 1.1461 1.1461 1.0961 1.0961 0.9638 0.9638 0.8961 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2872.00229242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40511389 PAW double counting = 5720.77041249 -5659.32030503 entropy T*S EENTRO = 0.01771835 eigenvalues EBANDS = -562.53233628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37987564 eV energy without entropy = -90.39759399 energy(sigma->0) = -90.38578176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1262065E-04 (-0.3250736E-06) number of electron 50.0000015 magnetization augmentation part 2.0425586 magnetization Broyden mixing: rms(total) = 0.29028E-03 rms(broyden)= 0.29022E-03 rms(prec ) = 0.36246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9492 7.7636 4.6759 2.7861 2.7861 2.1431 1.7926 1.0978 1.0978 1.0735 1.0735 1.1037 1.1037 1.0030 1.0030 0.8966 0.8685 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2871.98611360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40422501 PAW double counting = 5720.24808100 -5658.79777754 entropy T*S EENTRO = 0.01771910 eigenvalues EBANDS = -562.54783558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37988826 eV energy without entropy = -90.39760736 energy(sigma->0) = -90.38579463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1588780E-05 (-0.2778644E-06) number of electron 50.0000015 magnetization augmentation part 2.0425586 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.64666215 -Hartree energ DENC = -2871.98278174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40400094 PAW double counting = 5720.18709890 -5658.73673167 entropy T*S EENTRO = 0.01771881 eigenvalues EBANDS = -562.55100844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37988985 eV energy without entropy = -90.39760866 energy(sigma->0) = -90.38579612 -------------------------------------------------------------------------------------------------------- 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 -79.6538 2 -79.6525 3 -79.6695 4 -79.6713 5 -93.1266 6 -93.0707 7 -93.0107 8 -92.7306 9 -39.6977 10 -39.6687 11 -39.5952 12 -39.5945 13 -39.5656 14 -39.6510 15 -39.6596 16 -39.6306 17 -39.7387 18 -43.9994 E-fermi : -5.7564 XC(G=0): -2.6494 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2314 2.00000 2 -24.0114 2.00000 3 -23.6455 2.00000 4 -23.3257 2.00000 5 -14.0503 2.00000 6 -13.4149 2.00000 7 -12.5926 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0.133E+02 0.237E+02 0.327E+02 -.838E-03 0.973E-03 0.111E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67631 2.37974 4.78949 0.015931 0.010858 -0.002119 5.39893 4.76037 3.74318 -0.027776 0.042158 -0.010293 3.30639 3.74116 6.66169 -0.054661 -0.036179 -0.026779 2.77992 6.32809 5.99618 0.038345 0.206418 -0.044011 3.29310 2.42644 5.67310 0.029583 0.107274 0.052391 5.93577 3.32525 4.32135 0.072021 0.011962 -0.033048 2.64179 5.16304 7.15563 -0.057379 -0.084546 0.133335 5.32338 6.40583 3.77075 0.114430 -0.017536 -0.016737 3.25582 1.20316 6.51507 -0.005353 -0.027145 0.019256 2.13436 2.48373 4.74060 -0.032065 0.017552 0.009875 6.63209 2.61117 3.22073 -0.006257 -0.020362 0.006745 6.84159 3.55548 5.48656 -0.039246 0.024884 -0.024085 1.18287 4.96009 7.37671 0.058731 -0.034442 0.010585 3.36842 5.58533 8.38785 -0.035725 -0.031133 -0.007510 3.93076 6.85869 3.52780 -0.037975 -0.010657 -0.057164 6.21562 6.95652 2.70960 0.028591 -0.009947 0.008220 5.78449 6.91585 5.10281 -0.017253 0.009268 -0.013748 3.39922 7.06524 6.13148 -0.043942 -0.158426 -0.004914 ----------------------------------------------------------------------------------- total drift: 0.002296 -0.002950 -0.004248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3798898510 eV energy without entropy= -90.3976086585 energy(sigma->0) = -90.38579612 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 4.215 2 1.232 2.979 0.005 4.215 3 1.235 2.975 0.005 4.214 4 1.244 2.949 0.010 4.204 5 0.672 0.957 0.306 1.934 6 0.670 0.957 0.309 1.937 7 0.673 0.961 0.301 1.936 8 0.687 0.978 0.204 1.869 9 0.153 0.001 0.000 0.153 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 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.218 User time (sec): 160.386 System time (sec): 0.832 Elapsed time (sec): 161.357 Maximum memory used (kb): 890400. Average memory used (kb): N/A Minor page faults: 139981 Major page faults: 0 Voluntary context switches: 3251