iterations/neb0_image01_iter29_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 2024.09.29 21:49:03 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 0.242 0.472- 5 1.64 6 1.64 2 0.553 0.476 0.368- 6 1.65 8 1.65 3 0.333 0.379 0.659- 5 1.64 7 1.65 4 0.270 0.645 0.622- 18 0.97 7 1.65 5 0.329 0.250 0.558- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.600 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.268 0.515 0.725- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.529 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.318 0.125 0.639- 5 1.49 10 0.214 0.261 0.463- 5 1.49 11 0.673 0.252 0.330- 6 1.48 12 0.684 0.351 0.552- 6 1.49 13 0.123 0.492 0.746- 7 1.48 14 0.341 0.536 0.852- 7 1.49 15 0.388 0.677 0.343- 8 1.49 16 0.616 0.705 0.270- 8 1.50 17 0.561 0.688 0.511- 8 1.50 18 0.343 0.709 0.617- 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) 0.467891100 0.241878510 0.471901440 0.552579810 0.476033050 0.368082120 0.333279570 0.379405450 0.658953870 0.270085550 0.644843800 0.622099400 0.328557300 0.249615800 0.558187860 0.599609100 0.331265160 0.431165660 0.267512840 0.515483490 0.724516900 0.529276220 0.639322940 0.372618800 0.318005590 0.124935530 0.639341580 0.214067510 0.261119990 0.463229400 0.673072920 0.251697940 0.329672310 0.684322830 0.350637240 0.552316740 0.122981490 0.491614970 0.745505080 0.341380030 0.536192530 0.852474020 0.388431370 0.676579620 0.343392830 0.615615550 0.704940550 0.269584060 0.560616710 0.688447350 0.510887480 0.342800650 0.708504040 0.617128460 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) 0.46789110 0.24187851 0.47190144 0.55257981 0.47603305 0.36808212 0.33327957 0.37940545 0.65895387 0.27008555 0.64484380 0.62209940 0.32855730 0.24961580 0.55818786 0.59960910 0.33126516 0.43116566 0.26751284 0.51548349 0.72451690 0.52927622 0.63932294 0.37261880 0.31800559 0.12493553 0.63934158 0.21406751 0.26111999 0.46322940 0.67307292 0.25169794 0.32967231 0.68432283 0.35063724 0.55231674 0.12298149 0.49161497 0.74550508 0.34138003 0.53619253 0.85247402 0.38843137 0.67657962 0.34339283 0.61561555 0.70494055 0.26958406 0.56061671 0.68844735 0.51088748 0.34280065 0.70850404 0.61712846 position of ions in cartesian coordinates (Angst): 4.67891100 2.41878510 4.71901440 5.52579810 4.76033050 3.68082120 3.33279570 3.79405450 6.58953870 2.70085550 6.44843800 6.22099400 3.28557300 2.49615800 5.58187860 5.99609100 3.31265160 4.31165660 2.67512840 5.15483490 7.24516900 5.29276220 6.39322940 3.72618800 3.18005590 1.24935530 6.39341580 2.14067510 2.61119990 4.63229400 6.73072920 2.51697940 3.29672310 6.84322830 3.50637240 5.52316740 1.22981490 4.91614970 7.45505080 3.41380030 5.36192530 8.52474020 3.88431370 6.76579620 3.43392830 6.15615550 7.04940550 2.69584060 5.60616710 6.88447350 5.10887480 3.42800650 7.08504040 6.17128460 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4066 (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) : 0.3659881E+03 (-0.1429490E+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 = 868.91745609 -Hartree energ DENC = -2664.08771558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82734540 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00197456 eigenvalues EBANDS = -271.39178361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.98814573 eV energy without entropy = 365.99012029 energy(sigma->0) = 365.98880392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3629630E+03 (-0.3496723E+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 = 868.91745609 -Hartree energ DENC = -2664.08771558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82734540 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00267630 eigenvalues EBANDS = -634.35944221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.02513798 eV energy without entropy = 3.02246169 energy(sigma->0) = 3.02424589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9863831E+02 (-0.9829184E+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 = 868.91745609 -Hartree energ DENC = -2664.08771558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82734540 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02107825 eigenvalues EBANDS = -733.01615500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.61317284 eV energy without entropy = -95.63425109 energy(sigma->0) = -95.62019893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4541904E+01 (-0.4531774E+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 = 868.91745609 -Hartree energ DENC = -2664.08771558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82734540 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02736317 eigenvalues EBANDS = -737.56434356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15507648 eV energy without entropy = -100.18243966 energy(sigma->0) = -100.16419754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9065851E-01 (-0.9060293E-01) number of electron 50.0000065 magnetization augmentation part 2.6752601 magnetization Broyden mixing: rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01 rms(prec ) = 0.27279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2664.08771558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82734540 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02688979 eigenvalues EBANDS = -737.65452868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24573499 eV energy without entropy = -100.27262478 energy(sigma->0) = -100.25469825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8612256E+01 (-0.3110165E+01) number of electron 50.0000056 magnetization augmentation part 2.1114075 magnetization Broyden mixing: rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01 rms(prec ) = 0.12980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2766.93209731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58295452 PAW double counting = 3096.44871216 -3034.86259575 entropy T*S EENTRO = 0.01893947 eigenvalues EBANDS = -631.44199930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63347893 eV energy without entropy = -91.65241839 energy(sigma->0) = -91.63979208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8112255E+00 (-0.1824915E+00) number of electron 50.0000055 magnetization augmentation part 2.0246630 magnetization Broyden mixing: rms(total) = 0.48273E+00 rms(broyden)= 0.48267E+00 rms(prec ) = 0.58951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 1.1425 1.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2792.79308861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65336662 PAW double counting = 4704.30687426 -4642.83108776 entropy T*S EENTRO = 0.01792049 eigenvalues EBANDS = -606.72884570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82225341 eV energy without entropy = -90.84017391 energy(sigma->0) = -90.82822691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3814312E+00 (-0.5653816E-01) number of electron 50.0000055 magnetization augmentation part 2.0479879 magnetization Broyden mixing: rms(total) = 0.16787E+00 rms(broyden)= 0.16785E+00 rms(prec ) = 0.22881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.2034 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2807.70670421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88846639 PAW double counting = 5408.44016014 -5346.96620490 entropy T*S EENTRO = 0.01730224 eigenvalues EBANDS = -592.66644919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44082224 eV energy without entropy = -90.45812448 energy(sigma->0) = -90.44658965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8593003E-01 (-0.1379793E-01) number of electron 50.0000055 magnetization augmentation part 2.0510871 magnetization Broyden mixing: rms(total) = 0.43225E-01 rms(broyden)= 0.43201E-01 rms(prec ) = 0.85594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 2.3619 1.1066 1.1066 1.4563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2823.80522959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92477169 PAW double counting = 5713.33192632 -5651.91471995 entropy T*S EENTRO = 0.01717423 eigenvalues EBANDS = -577.46142220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35489221 eV energy without entropy = -90.37206644 energy(sigma->0) = -90.36061695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5852092E-02 (-0.4423023E-02) number of electron 50.0000055 magnetization augmentation part 2.0404820 magnetization Broyden mixing: rms(total) = 0.31391E-01 rms(broyden)= 0.31378E-01 rms(prec ) = 0.54015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 2.2626 2.2626 0.8983 1.1073 1.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2832.34764087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28377455 PAW double counting = 5747.55814301 -5686.15505327 entropy T*S EENTRO = 0.01710456 eigenvalues EBANDS = -569.25797538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34904012 eV energy without entropy = -90.36614468 energy(sigma->0) = -90.35474164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3712037E-02 (-0.6429497E-03) number of electron 50.0000055 magnetization augmentation part 2.0421159 magnetization Broyden mixing: rms(total) = 0.15165E-01 rms(broyden)= 0.15164E-01 rms(prec ) = 0.33641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 2.6576 1.9749 1.0743 1.0743 1.2139 1.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2833.60678364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25095653 PAW double counting = 5699.05184004 -5637.61887147 entropy T*S EENTRO = 0.01692392 eigenvalues EBANDS = -567.99942482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35275215 eV energy without entropy = -90.36967608 energy(sigma->0) = -90.35839346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3463046E-02 (-0.7032561E-03) number of electron 50.0000055 magnetization augmentation part 2.0467007 magnetization Broyden mixing: rms(total) = 0.12611E-01 rms(broyden)= 0.12600E-01 rms(prec ) = 0.23133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 2.6497 2.5926 0.9519 1.1282 1.1282 1.0955 1.0955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2835.90970579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31405418 PAW double counting = 5694.07467868 -5632.62730508 entropy T*S EENTRO = 0.01676307 eigenvalues EBANDS = -565.77730754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35621520 eV energy without entropy = -90.37297827 energy(sigma->0) = -90.36180289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2780902E-02 (-0.1299148E-03) number of electron 50.0000055 magnetization augmentation part 2.0459082 magnetization Broyden mixing: rms(total) = 0.76168E-02 rms(broyden)= 0.76160E-02 rms(prec ) = 0.14761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 3.4256 2.4660 2.0789 0.9340 1.0870 1.0870 1.0945 1.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2836.86293913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30260869 PAW double counting = 5675.13258420 -5613.68198553 entropy T*S EENTRO = 0.01678756 eigenvalues EBANDS = -564.81865917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35899610 eV energy without entropy = -90.37578366 energy(sigma->0) = -90.36459195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2956551E-02 (-0.1545332E-03) number of electron 50.0000055 magnetization augmentation part 2.0442583 magnetization Broyden mixing: rms(total) = 0.57965E-02 rms(broyden)= 0.57929E-02 rms(prec ) = 0.93188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 4.3677 2.5603 2.2644 1.1306 1.1306 1.0568 0.9099 0.9965 0.9965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.33237951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33925012 PAW double counting = 5686.81520786 -5625.36554578 entropy T*S EENTRO = 0.01674724 eigenvalues EBANDS = -563.38783986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36195265 eV energy without entropy = -90.37869989 energy(sigma->0) = -90.36753506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2150240E-02 (-0.3597722E-04) number of electron 50.0000055 magnetization augmentation part 2.0434623 magnetization Broyden mixing: rms(total) = 0.40235E-02 rms(broyden)= 0.40222E-02 rms(prec ) = 0.61373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7581 5.1038 2.6679 2.3341 1.0622 1.0622 1.3829 1.0774 1.0774 0.9064 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.76834279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34715642 PAW double counting = 5689.48841179 -5628.04102496 entropy T*S EENTRO = 0.01668948 eigenvalues EBANDS = -562.95960011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36410289 eV energy without entropy = -90.38079237 energy(sigma->0) = -90.36966605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1316454E-02 (-0.6073141E-04) number of electron 50.0000055 magnetization augmentation part 2.0449870 magnetization Broyden mixing: rms(total) = 0.34271E-02 rms(broyden)= 0.34237E-02 rms(prec ) = 0.48115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8381 5.7748 2.9107 2.5899 1.7503 1.0046 1.0046 1.1283 1.1283 1.0228 1.0228 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.78225102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33820957 PAW double counting = 5685.93327149 -5624.48256137 entropy T*S EENTRO = 0.01664731 eigenvalues EBANDS = -562.94134260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36541934 eV energy without entropy = -90.38206665 energy(sigma->0) = -90.37096845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 802 total energy-change (2. order) :-0.8369493E-03 (-0.1540057E-04) number of electron 50.0000055 magnetization augmentation part 2.0450618 magnetization Broyden mixing: rms(total) = 0.19220E-02 rms(broyden)= 0.19214E-02 rms(prec ) = 0.25216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8342 6.3803 2.9823 2.4193 2.0736 0.9942 0.9942 1.1259 1.1259 1.0466 1.0466 0.8620 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.84468907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33678627 PAW double counting = 5686.93571383 -5625.48489945 entropy T*S EENTRO = 0.01665906 eigenvalues EBANDS = -562.87843422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36625629 eV energy without entropy = -90.38291536 energy(sigma->0) = -90.37180932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2072820E-03 (-0.4021975E-05) number of electron 50.0000055 magnetization augmentation part 2.0450560 magnetization Broyden mixing: rms(total) = 0.12262E-02 rms(broyden)= 0.12260E-02 rms(prec ) = 0.16622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9394 6.8215 3.6245 2.6072 2.3737 1.6314 0.9976 0.9976 1.1264 1.1264 1.0581 1.0581 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.79057729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33336142 PAW double counting = 5686.38925848 -5624.93795268 entropy T*S EENTRO = 0.01665645 eigenvalues EBANDS = -562.92981723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36646358 eV energy without entropy = -90.38312002 energy(sigma->0) = -90.37201572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2438906E-03 (-0.5532527E-05) number of electron 50.0000055 magnetization augmentation part 2.0446014 magnetization Broyden mixing: rms(total) = 0.57624E-03 rms(broyden)= 0.57526E-03 rms(prec ) = 0.76863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 7.3114 3.9665 2.6381 2.2647 1.6217 0.9895 0.9895 1.0975 1.0975 1.0795 1.0795 0.9936 0.8622 0.8622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.82115751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33528007 PAW double counting = 5688.72452565 -5627.27386858 entropy T*S EENTRO = 0.01665687 eigenvalues EBANDS = -562.90075125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36670747 eV energy without entropy = -90.38336433 energy(sigma->0) = -90.37225976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2598260E-04 (-0.4115726E-06) number of electron 50.0000055 magnetization augmentation part 2.0445795 magnetization Broyden mixing: rms(total) = 0.57054E-03 rms(broyden)= 0.57046E-03 rms(prec ) = 0.72785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9408 7.4506 4.1622 2.6460 2.1209 2.1209 1.0138 1.0138 1.1745 1.1745 1.2182 1.2182 0.9978 0.9978 0.9330 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.81472326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33507224 PAW double counting = 5688.51595701 -5627.06539079 entropy T*S EENTRO = 0.01665552 eigenvalues EBANDS = -562.90691146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36673345 eV energy without entropy = -90.38338897 energy(sigma->0) = -90.37228529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.4916727E-04 (-0.7558404E-06) number of electron 50.0000055 magnetization augmentation part 2.0446269 magnetization Broyden mixing: rms(total) = 0.27823E-03 rms(broyden)= 0.27807E-03 rms(prec ) = 0.36307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9646 7.7007 4.6264 2.7026 2.7026 1.9725 1.5351 0.9986 0.9986 1.1365 1.1365 1.1433 1.1433 0.9067 0.9067 0.9114 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.80397629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33479079 PAW double counting = 5687.72601774 -5626.27547809 entropy T*S EENTRO = 0.01665282 eigenvalues EBANDS = -562.91739686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36678262 eV energy without entropy = -90.38343544 energy(sigma->0) = -90.37233356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1265991E-04 (-0.4287749E-06) number of electron 50.0000055 magnetization augmentation part 2.0447021 magnetization Broyden mixing: rms(total) = 0.22174E-03 rms(broyden)= 0.22153E-03 rms(prec ) = 0.28008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9267 7.7610 4.7664 2.7435 2.7435 2.0242 1.6866 1.1177 1.1177 1.0268 1.0268 1.1059 1.1059 0.9505 0.9505 0.9110 0.9110 0.8053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.79397113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33426215 PAW double counting = 5687.43062783 -5625.97998499 entropy T*S EENTRO = 0.01664978 eigenvalues EBANDS = -562.92698620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36679528 eV energy without entropy = -90.38344505 energy(sigma->0) = -90.37234520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2456121E-05 (-0.1044294E-06) number of electron 50.0000055 magnetization augmentation part 2.0447021 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 868.91745609 -Hartree energ DENC = -2838.79605068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33437308 PAW double counting = 5687.52961968 -5626.07901035 entropy T*S EENTRO = 0.01664967 eigenvalues EBANDS = -562.92498642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36679773 eV energy without entropy = -90.38344740 energy(sigma->0) = -90.37234762 -------------------------------------------------------------------------------------------------------- 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 -79.6318 2 -79.7136 3 -79.6356 4 -79.6966 5 -93.1047 6 -93.1131 7 -92.9903 8 -92.8532 9 -39.6453 10 -39.6156 11 -39.6291 12 -39.6092 13 -39.5214 14 -39.6503 15 -39.7298 16 -39.7507 17 -39.8497 18 -44.0307 E-fermi : -5.7591 XC(G=0): -2.6539 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2022 2.00000 2 -24.0092 2.00000 3 -23.6395 2.00000 4 -23.3081 2.00000 5 -14.0720 2.00000 6 -13.4822 2.00000 7 -12.6708 2.00000 8 -11.6215 2.00000 9 -10.5460 2.00000 10 -9.7779 2.00000 11 -9.4240 2.00000 12 -9.2923 2.00000 13 -8.9605 2.00000 14 -8.5653 2.00000 15 -8.4366 2.00000 16 -8.1938 2.00000 17 -7.8929 2.00000 18 -7.6449 2.00000 19 -7.1060 2.00000 20 -6.9137 2.00000 21 -6.7574 2.00000 22 -6.5182 2.00000 23 -6.3390 2.00032 24 -6.1565 2.01667 25 -5.9208 1.98433 26 -0.0386 0.00000 27 0.0189 0.00000 28 0.5560 0.00000 29 0.6429 0.00000 30 0.7171 0.00000 31 1.1615 0.00000 32 1.3638 0.00000 33 1.5437 0.00000 34 1.6287 0.00000 35 1.7150 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2028 2.00000 2 -24.0097 2.00000 3 -23.6399 2.00000 4 -23.3086 2.00000 5 -14.0723 2.00000 6 -13.4824 2.00000 7 -12.6713 2.00000 8 -11.6219 2.00000 9 -10.5456 2.00000 10 -9.7776 2.00000 11 -9.4265 2.00000 12 -9.2927 2.00000 13 -8.9605 2.00000 14 -8.5657 2.00000 15 -8.4363 2.00000 16 -8.1939 2.00000 17 -7.8941 2.00000 18 -7.6454 2.00000 19 -7.1083 2.00000 20 -6.9152 2.00000 21 -6.7583 2.00000 22 -6.5193 2.00000 23 -6.3412 2.00031 24 -6.1519 2.01793 25 -5.9252 1.99481 26 -0.0228 0.00000 27 0.1357 0.00000 28 0.5718 0.00000 29 0.6680 0.00000 30 0.7687 0.00000 31 0.9648 0.00000 32 1.3027 0.00000 33 1.4372 0.00000 34 1.6679 0.00000 35 1.6993 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2028 2.00000 2 -24.0098 2.00000 3 -23.6398 2.00000 4 -23.3086 2.00000 5 -14.0717 2.00000 6 -13.4822 2.00000 7 -12.6731 2.00000 8 -11.6222 2.00000 9 -10.5432 2.00000 10 -9.7780 2.00000 11 -9.4243 2.00000 12 -9.2948 2.00000 13 -8.9601 2.00000 14 -8.5648 2.00000 15 -8.4414 2.00000 16 -8.1953 2.00000 17 -7.8963 2.00000 18 -7.6447 2.00000 19 -7.1057 2.00000 20 -6.9153 2.00000 21 -6.7538 2.00000 22 -6.5227 2.00000 23 -6.3371 2.00034 24 -6.1572 2.01649 25 -5.9153 1.96998 26 -0.0394 0.00000 27 0.0458 0.00000 28 0.5026 0.00000 29 0.6603 0.00000 30 0.9286 0.00000 31 0.9866 0.00000 32 1.1520 0.00000 33 1.4822 0.00000 34 1.5661 0.00000 35 1.7289 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2028 2.00000 2 -24.0097 2.00000 3 -23.6399 2.00000 4 -23.3085 2.00000 5 -14.0724 2.00000 6 -13.4822 2.00000 7 -12.6712 2.00000 8 -11.6222 2.00000 9 -10.5457 2.00000 10 -9.7787 2.00000 11 -9.4253 2.00000 12 -9.2930 2.00000 13 -8.9601 2.00000 14 -8.5644 2.00000 15 -8.4371 2.00000 16 -8.1951 2.00000 17 -7.8938 2.00000 18 -7.6457 2.00000 19 -7.1082 2.00000 20 -6.9124 2.00000 21 -6.7574 2.00000 22 -6.5190 2.00000 23 -6.3409 2.00031 24 -6.1576 2.01637 25 -5.9219 1.98713 26 -0.0212 0.00000 27 0.1494 0.00000 28 0.4766 0.00000 29 0.7019 0.00000 30 0.7579 0.00000 31 1.0158 0.00000 32 1.2625 0.00000 33 1.4144 0.00000 34 1.6406 0.00000 35 1.6932 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2028 2.00000 2 -24.0097 2.00000 3 -23.6399 2.00000 4 -23.3085 2.00000 5 -14.0716 2.00000 6 -13.4821 2.00000 7 -12.6732 2.00000 8 -11.6220 2.00000 9 -10.5425 2.00000 10 -9.7773 2.00000 11 -9.4264 2.00000 12 -9.2949 2.00000 13 -8.9596 2.00000 14 -8.5646 2.00000 15 -8.4407 2.00000 16 -8.1947 2.00000 17 -7.8969 2.00000 18 -7.6446 2.00000 19 -7.1073 2.00000 20 -6.9160 2.00000 21 -6.7538 2.00000 22 -6.5232 2.00000 23 -6.3385 2.00033 24 -6.1516 2.01801 25 -5.9190 1.97991 26 -0.0228 0.00000 27 0.1203 0.00000 28 0.5840 0.00000 29 0.7160 0.00000 30 0.8548 0.00000 31 1.0299 0.00000 32 1.2076 0.00000 33 1.2969 0.00000 34 1.5502 0.00000 35 1.5908 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2026 2.00000 2 -24.0097 2.00000 3 -23.6399 2.00000 4 -23.3087 2.00000 5 -14.0717 2.00000 6 -13.4819 2.00000 7 -12.6732 2.00000 8 -11.6223 2.00000 9 -10.5426 2.00000 10 -9.7785 2.00000 11 -9.4250 2.00000 12 -9.2952 2.00000 13 -8.9592 2.00000 14 -8.5633 2.00000 15 -8.4415 2.00000 16 -8.1958 2.00000 17 -7.8967 2.00000 18 -7.6451 2.00000 19 -7.1070 2.00000 20 -6.9133 2.00000 21 -6.7530 2.00000 22 -6.5230 2.00000 23 -6.3382 2.00033 24 -6.1574 2.01644 25 -5.9151 1.96959 26 0.0235 0.00000 27 0.0937 0.00000 28 0.4969 0.00000 29 0.7029 0.00000 30 0.8285 0.00000 31 1.0288 0.00000 32 1.1366 0.00000 33 1.3849 0.00000 34 1.4902 0.00000 35 1.7276 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2026 2.00000 2 -24.0098 2.00000 3 -23.6398 2.00000 4 -23.3086 2.00000 5 -14.0723 2.00000 6 -13.4822 2.00000 7 -12.6714 2.00000 8 -11.6221 2.00000 9 -10.5450 2.00000 10 -9.7779 2.00000 11 -9.4272 2.00000 12 -9.2931 2.00000 13 -8.9595 2.00000 14 -8.5643 2.00000 15 -8.4364 2.00000 16 -8.1945 2.00000 17 -7.8945 2.00000 18 -7.6456 2.00000 19 -7.1097 2.00000 20 -6.9132 2.00000 21 -6.7573 2.00000 22 -6.5198 2.00000 23 -6.3423 2.00030 24 -6.1521 2.01789 25 -5.9254 1.99522 26 -0.0109 0.00000 27 0.2328 0.00000 28 0.6227 0.00000 29 0.6687 0.00000 30 0.8431 0.00000 31 0.9713 0.00000 32 1.2001 0.00000 33 1.2959 0.00000 34 1.4608 0.00000 35 1.5687 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2023 2.00000 2 -24.0093 2.00000 3 -23.6395 2.00000 4 -23.3082 2.00000 5 -14.0715 2.00000 6 -13.4818 2.00000 7 -12.6730 2.00000 8 -11.6219 2.00000 9 -10.5417 2.00000 10 -9.7775 2.00000 11 -9.4267 2.00000 12 -9.2949 2.00000 13 -8.9582 2.00000 14 -8.5627 2.00000 15 -8.4403 2.00000 16 -8.1950 2.00000 17 -7.8969 2.00000 18 -7.6443 2.00000 19 -7.1080 2.00000 20 -6.9134 2.00000 21 -6.7523 2.00000 22 -6.5233 2.00000 23 -6.3390 2.00032 24 -6.1513 2.01811 25 -5.9185 1.97856 26 0.0263 0.00000 27 0.1665 0.00000 28 0.5886 0.00000 29 0.6445 0.00000 30 0.9555 0.00000 31 1.1209 0.00000 32 1.1617 0.00000 33 1.3087 0.00000 34 1.5146 0.00000 35 1.5449 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.669 -16.748 -0.046 -0.022 0.004 0.058 0.028 -0.006 -16.748 20.550 0.058 0.028 -0.006 -0.074 -0.036 0.007 -0.046 0.058 -10.238 0.010 -0.037 12.645 -0.014 0.049 -0.022 0.028 0.010 -10.239 0.059 -0.014 12.646 -0.079 0.004 -0.006 -0.037 0.059 -10.335 0.049 -0.079 12.775 0.058 -0.074 12.645 -0.014 0.049 -15.537 0.019 -0.066 0.028 -0.036 -0.014 12.646 -0.079 0.019 -15.537 0.107 -0.006 0.007 0.049 -0.079 12.775 -0.066 0.107 -15.711 total augmentation occupancy for first ion, spin component: 1 3.011 0.573 0.160 0.076 -0.015 0.065 0.031 -0.006 0.573 0.141 0.149 0.072 -0.014 0.030 0.014 -0.003 0.160 0.149 2.270 -0.019 0.071 0.282 -0.014 0.050 0.076 0.072 -0.019 2.286 -0.119 -0.014 0.285 -0.082 -0.015 -0.014 0.071 -0.119 2.464 0.050 -0.082 0.414 0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014 0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023 -0.006 -0.003 0.050 -0.082 0.414 0.014 -0.023 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -14.32851 998.99787 -115.75394 -63.08396 -31.66949 -576.98581 Hartree 728.19424 1410.57865 700.03618 -61.55378 -14.01362 -422.31397 E(xc) -204.14331 -203.33127 -204.38481 0.08739 -0.01933 -0.29378 Local -1293.38800 -2958.85186 -1180.94369 133.53639 43.55887 988.18714 n-local 16.82396 15.94107 15.78819 -0.19830 -0.90083 0.03062 augment 7.24622 6.32791 8.32849 -0.60426 0.22431 0.36695 Kinetic 749.59600 718.40248 765.98905 -7.41833 3.33492 10.51443 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4663412 -4.4020981 -3.4074826 0.7651560 0.5148301 -0.4944116 in kB -3.9515159 -7.0529418 -5.4593913 1.2259155 0.8248491 -0.7921351 external PRESSURE = -5.4879497 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 ----------------------------------------------------------------------------------------------- -.307E+02 0.184E+03 0.639E+02 0.325E+02 -.203E+03 -.730E+02 -.180E+01 0.188E+02 0.908E+01 -.505E-04 -.511E-03 0.293E-03 -.612E+02 -.437E+02 0.133E+03 0.567E+02 0.394E+02 -.146E+03 0.461E+01 0.418E+01 0.135E+02 0.314E-03 0.408E-03 0.162E-03 0.140E+02 0.480E+02 -.125E+03 -.492E+00 -.490E+02 0.132E+03 -.134E+02 0.101E+01 -.769E+01 -.312E-03 -.264E-03 0.196E-03 0.107E+03 -.150E+03 0.215E+02 -.138E+03 0.149E+03 -.398E+02 0.313E+02 0.937E+00 0.183E+02 -.598E-03 0.646E-03 0.768E-04 0.119E+03 0.131E+03 -.110E+01 -.121E+03 -.133E+03 0.564E+00 0.255E+01 0.213E+01 0.596E+00 -.338E-03 -.297E-03 0.267E-03 -.163E+03 0.599E+02 0.192E+02 0.167E+03 -.619E+02 -.181E+02 -.365E+01 0.203E+01 -.105E+01 0.606E-03 -.897E-03 0.444E-03 0.727E+02 -.276E+02 -.148E+03 -.752E+02 0.281E+02 0.151E+03 0.232E+01 -.698E+00 -.323E+01 -.186E-03 0.521E-03 -.932E-04 -.204E+02 -.142E+03 0.456E+02 0.196E+02 0.146E+03 -.456E+02 0.965E+00 -.384E+01 -.453E-01 -.166E-03 0.129E-02 0.506E-04 0.125E+02 0.426E+02 -.245E+02 -.127E+02 -.451E+02 0.262E+02 0.226E+00 0.263E+01 -.171E+01 -.507E-04 -.768E-04 0.302E-04 0.442E+02 0.120E+02 0.286E+02 -.466E+02 -.118E+02 -.306E+02 0.241E+01 -.235E+00 0.201E+01 -.430E-04 -.525E-04 0.606E-04 -.339E+02 0.275E+02 0.319E+02 0.355E+02 -.292E+02 -.342E+02 -.159E+01 0.175E+01 0.218E+01 0.685E-04 -.114E-03 -.104E-04 -.418E+02 0.234E+01 -.316E+02 0.436E+02 -.183E+01 0.341E+02 -.179E+01 -.367E+00 -.256E+01 0.869E-04 -.506E-04 0.787E-04 0.485E+02 0.320E+01 -.206E+02 -.517E+02 -.372E+01 0.211E+02 0.315E+01 0.499E+00 -.446E+00 -.286E-04 0.226E-04 0.227E-04 -.123E+02 -.101E+02 -.467E+02 0.138E+02 0.107E+02 0.493E+02 -.154E+01 -.380E+00 -.271E+01 -.103E-04 0.438E-04 0.521E-04 0.295E+02 -.237E+02 0.228E+02 -.326E+02 0.244E+02 -.234E+02 0.300E+01 -.811E+00 0.610E+00 0.293E-04 0.113E-03 0.161E-04 -.236E+02 -.263E+02 0.293E+02 0.255E+02 0.276E+02 -.313E+02 -.176E+01 -.136E+01 0.215E+01 -.234E-04 0.108E-03 -.116E-04 -.210E+02 -.288E+02 -.246E+02 0.218E+02 0.298E+02 0.273E+02 -.665E+00 -.963E+00 -.276E+01 -.377E-04 0.105E-03 0.122E-04 -.570E+02 -.775E+02 -.649E+00 0.633E+02 0.831E+02 0.110E+00 -.616E+01 -.567E+01 0.605E+00 -.324E-03 -.174E-03 0.484E-04 ----------------------------------------------------------------------------------------------- -.182E+02 -.196E+02 -.268E+02 -.568E-13 -.142E-13 0.613E-13 0.182E+02 0.196E+02 0.268E+02 -.106E-02 0.820E-03 0.170E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67891 2.41879 4.71901 -0.011546 -0.011624 0.000570 5.52580 4.76033 3.68082 0.082859 -0.107568 0.009780 3.33280 3.79405 6.58954 0.029205 -0.016995 -0.084243 2.70086 6.44844 6.22099 -0.058801 -0.020865 0.069832 3.28557 2.49616 5.58188 -0.075404 0.046602 0.058472 5.99609 3.31265 4.31166 -0.073204 0.078898 -0.028549 2.67513 5.15483 7.24517 -0.101491 -0.170470 -0.003548 5.29276 6.39323 3.72619 0.106240 -0.088502 0.017757 3.18006 1.24936 6.39342 0.022024 0.061520 -0.013549 2.14068 2.61120 4.63229 0.015988 0.023471 0.033827 6.73073 2.51698 3.29672 -0.015173 0.111763 -0.110608 6.84323 3.50637 5.52317 -0.030836 0.144464 -0.005618 1.22981 4.91615 7.45505 -0.106073 -0.024444 0.065802 3.41380 5.36193 8.52474 0.015354 0.167505 -0.099312 3.88431 6.76580 3.43393 -0.096739 -0.133277 -0.048688 6.15616 7.04941 2.69584 0.052731 -0.051195 0.148651 5.60617 6.88447 5.10887 0.086219 0.071998 -0.076479 3.42801 7.08504 6.17128 0.158647 -0.081281 0.065902 ----------------------------------------------------------------------------------- total drift: -0.008311 0.003366 0.012956 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3667977322 eV energy without entropy= -90.3834474010 energy(sigma->0) = -90.37234762 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.973 0.005 4.216 2 1.231 2.975 0.004 4.210 3 1.234 2.976 0.004 4.215 4 1.243 2.951 0.010 4.204 5 0.671 0.955 0.306 1.932 6 0.670 0.953 0.304 1.927 7 0.672 0.959 0.301 1.933 8 0.685 0.973 0.203 1.862 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.151 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.73 1.14 26.03 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): 158.699 User time (sec): 157.827 System time (sec): 0.872 Elapsed time (sec): 158.913 Maximum memory used (kb): 886908. Average memory used (kb): N/A Minor page faults: 167275 Major page faults: 0 Voluntary context switches: 3309