[Pw_forum] Fwd: CPO-27-Zn scf not converge

[Lori 91]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160530/a2aab7d7/attachment.html>