[Pw_forum] atoms overlapped

[Giovanni Cantele]

On 30 Apr 2014, at 14:15, Tommaso Francese <neutrinofrancese at gmail.com> wrote:

> Dear all QE users,
> i’m trying to make a scf calculation of a cubic zirconia. I verified the structure with xcrysden, and it seems to be correct. But when i run the code, it turns out that there is an overlapping of atomic positions. Here i attach the code i used, can anyone help me? 
> Thanks in advance!!! 
> Tommaso Francese, Università Cà Foscari di Venezia
> 
> 
>  &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,
>                   pseudo_dir = '/home/***/upf_files/' ,
>                       prefix = 'zrcubic' ,
>                      disk_io = 'high' ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                            A = 5.1454 ,
>                            B = 5.1454 ,
>                            C = 5.1454 ,
>                        cosAB = 0 ,
>                        cosAC = 0 ,
>                        cosBC = 0 ,
>                          nat = 22,
>                         ntyp = 2,
>                      ecutwfc = 30 ,
>                      ecutrho = 120 ,
>                         nbnd = 80,
>                    input_dft = 'B3LYP' ,
>                  occupations = 'fixed' ,
>             exxdiv_treatment = 'gygi-baldereschi' ,
>  /
>  &ELECTRONS
>                     conv_thr = 1.0D-4 ,
>                  mixing_mode = 'plain' ,
>                  mixing_beta = 0.7 ,
>              diagonalization = 'david' ,
>               diago_full_acc = .true. ,
>  /
> ATOMIC_SPECIES
>    Zr   91.22400  Zr.pz-mt_fhi.UPF 
>     O   15.99900  O.pz-mt_fhi.UPF 
> ATOMIC_POSITIONS angstroms 
>    Zr      0.000000000    0.000000000    0.000000000    
>    Zr      0.000000000    0.000000000    1.000000000    
>    Zr      0.000000000    1.000000000    0.000000000    
>    Zr      0.000000000    1.000000000    1.000000000    
>    Zr      1.000000000    0.000000000    0.000000000    
>    Zr      1.000000000    0.000000000    1.000000000    
>    Zr      1.000000000    1.000000000    0.000000000    
>    Zr      1.000000000    1.000000000    1.000000000    
>    Zr      0.000000000    0.500000000    0.500000000    
>    Zr      1.000000000    0.500000000    0.500000000    
>    Zr      0.500000000    0.000000000    0.500000000    
>    Zr      0.500000000    1.000000000    0.500000000    
>    Zr      0.500000000    0.500000000    0.000000000    
>    Zr      0.500000000    0.500000000    1.000000000    
>     O      0.250000000    0.250000000    0.250000000    
>     O      0.750000000    0.750000000    0.750000000    
>     O      0.750000000    0.750000000    0.250000000    
>     O      0.250000000    0.250000000    0.750000000    
>     O      0.750000000    0.250000000    0.750000000    
>     O      0.250000000    0.750000000    0.250000000    
>     O      0.250000000    0.750000000    0.750000000    
>     O      0.750000000    0.250000000    0.250000000    
> K_POINTS automatic 
>   4 4 4   1 1 1 
> 
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Because your input position coordinates are all 0, 1/4, 2/4, 3/4, 1 it is likely that you meant to give them in crystal
units rather than angstrom as you specified in the input.

In any case, you find attached the image of what crystal your input is referring to. As you might understand, there are
very many overlapping atoms.

Giovanni

PS I’m not very sure that, for the pseudo potentials you chooses, a 30 Ry cutoff would give you converged results.





-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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