<div dir="ltr">The job you sent, with randomly picked pseudopotentials replacing unavailable ones, does not seem problematic.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 12, 2017 at 7:19 AM, Eleftheria Gkogkosi <span dir="ltr"><<a href="mailto:elefthe@mail.ntua.gr" target="_blank">elefthe@mail.ntua.gr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I have been trying to study defects in oxypnictides using QE.<br>
Whilst it is easy to relax the pristine oxypnictide structure, the<br>
defective structure does not converge, i.e. convergence accuracy never<br>
falls under 1e-5<br>
I have been trying:<br>
- different smearing methods and degauss values<br>
- increasing number of bands<br>
- decreasing mixing beta<br>
- different mixing modes<br>
- different ferrum pseudopotentials<br>
- slightly different initial ionic positions<br>
- possibility of LDA+U<br>
<br>
Would very much appreciate your suggestios<br>
<br>
Quoting below the input file I use:<br>
QUOTE<br>
<br>
&control<br>
  calculation='relax',<br>
  prefix='defective supercell',<br>
  nstep=20,<br>
  etot_conv_thr=1.d-4,<br>
  forc_conv_thr=1.d-3<br>
pseudo_dir='./pseudo'<br>
/<br>
&system<br>
  ibrav = 0,<br>
  nat=24,<br>
  ntyp=5,<br>
  nbnd=500,<br>
  occupations='smearing', smearing='m-v', degauss=0.011,<br>
  ecutwfc = 80,<br>
  !lda_plus_u=.true., Hubbard_U(4)=4.3<br>
/<br>
&electrons<br>
  mixing_beta=0.3,<br>
  conv_thr=1.d-6<br>
  mixing_mode='local-TF'<br>
  mixing_ndim=12<br>
  electron_maxstep=1000<br>
/<br>
&ions<br>
/<br>
ATOMIC_SPECIES<br>
La 138.90547 La.pbe-mt_fhi.UPF<br>
O 15.999 O.pbe-mt.UPF !F 18.998403 F.pbe-hgh.UPF<br>
H 1.00794 H.pbe-mt_fhi.UPF<br>
Fe 55.845 Fe.pbe-sp-mt_gipaw.UPF !Fe.pbe-mt_fhi.UPF<br>
!Fe.pbe-sp-mt_gipaw.UPF<br>
As 74.921596 As.pbe-mt_fhi.UPF<br>
<br>
CELL_PARAMETERS angstrom<br>
11.97     0.00     0.00<br>
0.00     3.991600575     0.00<br>
0.00     0.00     8.636372966<br>
<br>
ATOMIC_POSITIONS crystal<br>
La      0.084333        0.251   0.144227<br>
La      0.417667        0.251   0.144227<br>
La      0.751   0.251   0.144227<br>
La      0.251   0.751   0.857773<br>
La      0.584333        0.751   0.857773<br>
La      0.917667        0.751   0.857773<br>
O       0.251   0.251   0.001<br>
H       0.584333        0.251   0.001<br>
O       0.917667        0.251   0.001<br>
O       0.084333        0.751   0.001<br>
O       0.417667        0.751   0.001<br>
O       0.751   0.751   0.001<br>
Fe      0.251   0.251   0.501<br>
Fe      0.584333        0.251   0.501<br>
Fe      0.917667        0.251   0.501<br>
Fe      0.084333        0.751   0.501<br>
Fe      0.417667        0.751   0.501<br>
Fe      0.751   0.751   0.501<br>
As      0.084333        0.251   0.648885<br>
As      0.417667        0.251   0.648885<br>
As      0.751   0.251   0.648885<br>
As      0.251   0.751   0.353115<br>
As      0.584333        0.751   0.353115<br>
As      0.917667        0.751   0.353115<br>
<br>
K_POINTS automatic<br>
1 1 1 0 0 0<br>
<br>
UNQUOTE<br>
<span class="HOEnZb"><font color="#888888">--<br>
Eleftheria Gkogkosi<br>
<br>
Applied Mathematics & Physics Dept.<br>
National Technical University of Athens<br>
<a href="http://users.ntua.gr/elefthe" rel="noreferrer" target="_blank">http://users.ntua.gr/elefthe</a><br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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