[Pw_forum] CPO-27-Zn scf not converge

Mon May 30 18:51:26 CEST 2016

You must provide what is needed: the space group number specifies the
lattice and the allowed atomic sites and symmetries, so you have to
specify
- the lattice parameter(s) for your lattice: either celldm, or a,b,c,
as described in the input documentation;
- the occupied sites, with the free parameter(s) (if any) of each site
(also described in the documentation of the input).
You find the information you need for your group in the Bilbao
Crystallographic server. If it is group 148, it can be described
either as hexagonal or as rhombohedra (see also option "rhombohedral":
I think hexagonal has 3 times the atoms of rhombohedral, so you should
use the latter)

Paolo

On Mon, May 30, 2016 at 5:50 PM, Lori 91 <lorechimica91 at hotmail.it> wrote:
> Dear Paolo in the input must I put a and cosab or not with space group keyword??
>
> Inviato da iPhone
>
>> Il giorno 30 mag 2016, alle ore 14:31, Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
>>
>> 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
>>>
>>>
>>> ********************************************************
>>>
>>> - Article premier - Les hommes naissent et demeurent
>>>
>>> libres et égaux en droits. Les distinctions sociales
>>>
>>> ne peuvent être fondées que sur l'utilité commune
>>>
>>> - Article 2 - Le but de toute association politique
>>>
>>> est la conservation des droits naturels et
>>>
>>> imprescriptibles de l'homme. Ces droits sont la liberté,
>>>
>>> la propriété, la sûreté et la résistance à l'oppression.
>>>
>>> ********************************************************
>>>
>>>
>>> Giuseppe Mattioli
>>>
>>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>>>
>>> v. Salaria Km 29,300 - C.P. 10
>>>
>>> I 00015 - Monterotondo Stazione (RM), Italy
>>>
>>> Tel + 39 06 90672342 - Fax +39 06 90672316
>>>
>>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>>>
>>> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>>>
>>> ResearcherID: F-6308-2012
>>>
>>>
>>> _______________________________________________
>>> 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, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> 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, fax +39-0432-558222