[Pw_forum] projwfc.x

[Andrey Chibisov]

Dear Giovanni,
Thank a lot for your answer.

25.02.2016, 22:01, "Giovanni Cantele" <giovanni.cantele at spin.cnr.it>:
>>  On 25 Feb 2016, at 12:26, Andrey Chibisov <andreichibisov at yandex.ru> wrote:
>>
>>  Dear Colleagues. I use v5.3.0.
>>  I study bulk ZrO2. My input file is:
>>
>>  &CONTROL
>>  calculation ='vc-relax',
>>  restart_mode='from_scratch',
>>     pseudo_dir='/ZrO2/bulk'
>>     outdir='/ZrO2/bulk/temp'
>>  /
>>  &SYSTEM
>>  ibrav = 1,
>>  celldm(1) = 9.7282553852491699374689376144466,
>>  nat = 12,
>>  ntyp = 2,
>>  ecutwfc = 50,
>>  ecutrho=200,
>>  nbnd=80,
>>  nosym=.true.,
>>    occupations='fixed',
>>    nspin = 2,
>>    tot_magnetization=0,
>>  /
>>  &ELECTRONS
>>  conv_thr = 1.D-5,
>>  mixing_beta = 0.3,
>>  /
>>  &IONS
>>  ion_dynamics = 'bfgs',
>>  /
>>  &CELL
>>  cell_dynamics = 'bfgs',
>>  /
>>  ATOMIC_SPECIES
>>  Zr 91.22 Zr.UPF
>>  O 15.9994 O.UPF
>>  ATOMIC_POSITIONS (crystal)
>>  O 0.25000 0.25000 0.25000
>>  O 0.75000 0.75000 0.75000
>>  O 0.75000 0.75000 0.25000
>>  O 0.25000 0.25000 0.75000
>>  O 0.75000 0.25000 0.75000
>>  O 0.25000 0.75000 0.25000
>>  O 0.25000 0.75000 0.75000
>>  O 0.75000 0.25000 0.25000
>>  Zr 0.00000 0.00000 0.00000
>>  Zr 0.00000 0.50000 0.50000
>>  Zr 0.50000 0.00000 0.50000
>>  Zr 0.50000 0.50000 0.00000
>>  K_POINTS automatic
>>  4 4 4 0 0 0
>>
>>  When I try use projwfc.x the code give the the following error:
>>
>>  Error in routine do_projwfc (1):
>>  Cannot project on zero atomic wavefunctions!
>>
>>  --
>>  Best regards,
>>  Andrey Chibisov. Ph.D.
>>  Numerical method of mathematical physics Laboratory,
>>  Computational Center, Russian Academy of Sciences.
>>  Khabarovsk, Russia
>>  Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>>  _______________________________________________
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>
> The projection of the calculated Kohn-Sham orbitals can only be done on the wave functions read from the pseudo potential
> file(s). The message tells you that, probably, the UPF files you’re using do not have a PP_PSWFC section, so the variable natomwfc
> is set to 0 by the pw.x initialisation.
>
> The solution is either tell the code you used to generate the pseudo potential files to write the atomic
> wave functions or to download the pseudo potential files from http://www.quantum-espresso.org/pseudopotentials/
> or to use pslibrary
>
> Giovanni
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
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-- 
Best regards,
Andrey Chibisov. Ph.D.
Numerical method of mathematical physics Laboratory,
Computational Center, Russian Academy of Sciences.
Khabarovsk, Russia
Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en