[Pw_forum] atoms overlapped

[Tommaso Francese]

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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