The job you sent, with randomly picked pseudopotentials replacing unavailable ones, does not seem problematic.
On Tue, Sep 12, 2017 at 7:19 AM, Eleftheria Gkogkosi <[email protected]> wrote: > I have been trying to study defects in oxypnictides using QE. > Whilst it is easy to relax the pristine oxypnictide structure, the > defective structure does not converge, i.e. convergence accuracy never > falls under 1e-5 > I have been trying: > - different smearing methods and degauss values > - increasing number of bands > - decreasing mixing beta > - different mixing modes > - different ferrum pseudopotentials > - slightly different initial ionic positions > - possibility of LDA+U > > Would very much appreciate your suggestios > > Quoting below the input file I use: > QUOTE > > &control > calculation='relax', > prefix='defective supercell', > nstep=20, > etot_conv_thr=1.d-4, > forc_conv_thr=1.d-3 > pseudo_dir='./pseudo' > / > &system > ibrav = 0, > nat=24, > ntyp=5, > nbnd=500, > occupations='smearing', smearing='m-v', degauss=0.011, > ecutwfc = 80, > !lda_plus_u=.true., Hubbard_U(4)=4.3 > / > &electrons > mixing_beta=0.3, > conv_thr=1.d-6 > mixing_mode='local-TF' > mixing_ndim=12 > electron_maxstep=1000 > / > &ions > / > ATOMIC_SPECIES > La 138.90547 La.pbe-mt_fhi.UPF > O 15.999 O.pbe-mt.UPF !F 18.998403 F.pbe-hgh.UPF > H 1.00794 H.pbe-mt_fhi.UPF > Fe 55.845 Fe.pbe-sp-mt_gipaw.UPF !Fe.pbe-mt_fhi.UPF > !Fe.pbe-sp-mt_gipaw.UPF > As 74.921596 As.pbe-mt_fhi.UPF > > CELL_PARAMETERS angstrom > 11.97 0.00 0.00 > 0.00 3.991600575 0.00 > 0.00 0.00 8.636372966 > > ATOMIC_POSITIONS crystal > La 0.084333 0.251 0.144227 > La 0.417667 0.251 0.144227 > La 0.751 0.251 0.144227 > La 0.251 0.751 0.857773 > La 0.584333 0.751 0.857773 > La 0.917667 0.751 0.857773 > O 0.251 0.251 0.001 > H 0.584333 0.251 0.001 > O 0.917667 0.251 0.001 > O 0.084333 0.751 0.001 > O 0.417667 0.751 0.001 > O 0.751 0.751 0.001 > Fe 0.251 0.251 0.501 > Fe 0.584333 0.251 0.501 > Fe 0.917667 0.251 0.501 > Fe 0.084333 0.751 0.501 > Fe 0.417667 0.751 0.501 > Fe 0.751 0.751 0.501 > As 0.084333 0.251 0.648885 > As 0.417667 0.251 0.648885 > As 0.751 0.251 0.648885 > As 0.251 0.751 0.353115 > As 0.584333 0.751 0.353115 > As 0.917667 0.751 0.353115 > > K_POINTS automatic > 1 1 1 0 0 0 > > UNQUOTE > -- > Eleftheria Gkogkosi > > Applied Mathematics & Physics Dept. > National Technical University of Athens > http://users.ntua.gr/elefthe > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
badconv.in
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