[Pw_forum] Convergence issue

[Paolo Giannozzi]

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 <elefthe at mail.ntua.gr>
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
> _______________________________________________
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> Pw_forum at pwscf.org
> 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
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