[Pw_forum] Convergence issue

[Paolo Giannozzi]

... 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 <p.giannozzi at gmail.com>
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 <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
>> _______________________________________________
>> Pw_forum mailing list
>> 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 <+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
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