[Pw_forum] CPO-27-Zn scf not converge

[Lori 91]

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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