[Pw_forum] CPO-27-Zn scf not converge

[Paolo Giannozzi]

You need to know the space group number and the Wyckoff positions of
your crystal. Don't specify "ibrav", set "nat" to the number of
inequivalent sites, list those inequivalent sites ufter
ATOMIC_POSITIONS crystal_sg as explained in the documentation


Paolo

On Mon, May 30, 2016 at 12:43 PM, Lori 91 <lorechimica91 at hotmail.it> wrote:
> Someone can help me to use correctly crystal_sg and space group number
> because I found a connectivity problem for CPO-27Zn??
> Thanks a lot
>
> Inviato da iPhone
>
> Il giorno 30 mag 2016, alle ore 12:37, Lori 91 <lorechimica91 at hotmail.it> ha
> scritto:
>
>
>
> Inviato da iPhone
>
> (Inizio messaggio inoltrato)
>
> Da: Lori 91 <lorechimica91 at hotmail.it>
> Data: 30 maggio 2016 11:23:46 CEST
> A: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Oggetto: Re: [Pw_forum] CPO-27-Zn scf not converge
>
> Someone can help me to use correctly crystal_sg and space group number
> because I found a connectivity problem for CPO-27Zn??
> Thanks a lot
>
> Inviato da iPhone
>
> Il giorno 30 mag 2016, alle ore 11:02, Giuseppe Mattioli
> <giuseppe.mattioli at ism.cnr.it> ha scritto:
>
>
>
> Dear Lorenzo
>
> Sorry, I'm not familiar with the new crystal_sg coordinates, but it seems to
> me that there is something strange in the structure. I suggest that you
>
> "fill the unit cell" with all the equivalent atoms (Avogadro or Vesta can do
> it for you) and check the results to be sure that you are calculating
>
> exactly what you want. If pw.x fills the unit cell and write the resulting
> alat coordinates of all atoms (as usual), then you may directly check them
>
> with xcrysden. You might try to run the job with the full structure and
> simple "crystal" coordinates. Maybe something goes wrong when the code try
> to
>
> fill the unit cell in the crystal_sg case. Anyway I suppose that there is no
> computational gain in using the crystal_sg coordinates ("no free lunch"
>
> :-)).
>
> HTH
>
> Giuseppe
>
>
>
> On Sunday, May 29, 2016 09:11:49 PM Lorenzo Donà wrote:
>
> Dear all can you help me or give me some tips to make scf convergence on
> this calculation:
>
>
> &control
>
>   pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
>
>   outdir = './',
>
>   wf_collect = .true.,
>
>   verbosity= high,
>
> /
>
> &system
>
>   ibrav=  5,
>
>   a= 25.226, cosab= 0.5,  space_group = 148,
>
>   nat=  9, ntyp= 4,
>
>   ecutwfc =15.0,
>
>   occupations='fixed', smearing='gauss',
>
>    input_dft= PBE,
>
> /
>
> &electrons
>
>   mixing_mode='plain'
>
>   diagonalization='david'
>
>   mixing_beta = 0.01
>
>   conv_thr= 1.0e-4
>
>   electron_maxstep=500,
>
> /
>
> ATOMIC_SPECIES
>
> Zn 65.409 Zn.pbe-van.UPF
>
> C 12.010  C.pbe-van_ak.UPF
>
> O 16.00   O.pbe-van_ak.UPF
>
> H 1.00    H.pbe-van_ak.UPF
>
> ATOMIC_POSITIONS crystal_sg
>
> C   7.127430447398E-02 -2.455696438145E-01  7.991093030472E-02
>
> C   1.197468901477E-01 -2.066445045066E-01  2.152449225957E-01
>
> C   2.117353032357E-01 -1.117780631842E-01  2.553368090727E-01
>
> C   1.646071563067E-01 -1.528403540257E-01  1.440875844425E-01
>
> H   1.629458066146E-01 -1.419696182443E-01 -4.760745519579E-03
>
> Zn  -1.943259345214E-02  2.834354147594E-01  3.060064447988E-01
>
> O   7.229455751443E-02 -2.290060932141E-01 -9.085450716092E-02
>
> O   3.018234203718E-02 -2.947952345384E-01  1.422041978763E-01
>
> O   2.519030126218E-01 -6.097111538485E-02  1.721974260943E-01
>
> K_POINTS gamma
>
>
> Thanks a lot to help me
>
>
> dearly
>
>
> lorenzo
>
>
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>  Giuseppe Mattioli
>
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-- 
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