On Mon, 2012-12-03 at 09:34 +0100, Layla Martin-Samos wrote: > Hi, you could try to use a larger smearing (larger degauss).
and a more appropriate one: 'fermi-dirac' is known to yield very slow convergence wrt the k-point grid. Try 'marzari-vanderbilt' or 'methfessel-paxton' P. > > > cheers > > > Layla > > 2012/11/30 Tsogbadrakh N <Tsogbadrakh at num.edu.mn> > Hello All, > > I am calculating the optimization of MoS2 with the non > collinear calculation with spin orbit interaction using the > full relativistic ultra soft pseudo potential. The non > magnetic calculation with spin orbit interaction is ok. > > Here the SCF iteration does not converge. > > Please advice me > > The input file is written on below. > > &control > calculation = 'relax', > restart_mode='from_scratch', > title = 'Bulk_MoS2_SP2_SOI_exp_unit_cell', > prefix='Bulk_MoS2_SP2_SOI_exp', > verbosity = 'high', > pseudo_dir = './', > outdir='./', > etot_conv_thr = 1.0E-4, > forc_conv_thr = 1.0D-3, > tstress = .true., > tprnfor = .true., > / > &system > ibrav=4, > celldm(1) = 5.97153412390939732180, > celldm(3) = 3.89050632911392405063, > nat=6, ntyp=2, > nspin=1, > starting_magnetization(1) = -1.0, > starting_magnetization(2) = 1.0, > ecutwfc=30.0, ecutrho=500.0, > occupations='smearing', smearing='fermi-dirac', > degauss=0.001, > input_dft = 'PBE', > noncolin = .true., > lspinorb = .true., > / > &electrons > electron_maxstep = 2000, > conv_thr = 1.0d-8, > mixing_mode = 'plain', > mixing_beta = 0.05, > mixing_ndim = 10, > diagonalization = 'cg', > / > &IONS > ion_dynamics = 'bfgs', > upscale = 100D0, > trust_radius_max = 0.8D0, > trust_radius_min = 1.D-3, > trust_radius_ini = 0.5D0, > / > ATOMIC_SPECIES > S 32.065 S.rel-pbe-n-rrkjus_psl.0.1.UPF > Mo 95.960 Mo.rel-pbe-spn-rrkjus_psl.0.2.UPF > ATOMIC_POSITIONS {crystal} > S 0.3333333 0.6666667 0.6323308 > S -0.3333333 -0.6666667 0.1323308 > S 0.6666667 0.3333333 -0.6323308 > S -0.6666667 -0.3333333 -0.1323308 > Mo 0.3333333 0.6666667 0.2500000 > Mo -0.3333333 -0.6666667 0.7500000 > K_POINTS automatic > 8 8 4 0 0 0 > ------- > > Dr. Tsogbadrakh Namsrai > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy