[Pw_forum] CPO-27-Zn scf not converge

[Giuseppe Mattioli]

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                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
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