... and here is the rest of the message. What is the "defective structure that does not converge"? if it has an odd number of electrons, you may want to try a spin-polarized calculation
Paolo On Fri, Sep 15, 2017 at 2:37 PM, Paolo Giannozzi <[email protected]> wrote: > 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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > -- 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.out.gz
Description: GNU Zip compressed data
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