[Pw_forum] atoms overlapped

[Pascal BOULET]

Dear Tommaso

The atom coordinates are crystal not angstrom. In addition there should be no atoms at position 100, 010. Etc...

Hope this help

Pascal
> ----------------------------------------
> From: Tommaso Francese <neutrinofrancese at gmail.com>
> Sent: Wed Apr 30 14:15:22 CEST 2014
> To: <pw_forum at pwscf.org>
> Subject: [Pw_forum] atoms overlapped
> 
> 
> 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 
>