[Pw_forum] bad Fermi energy

Tommaso Francese neutrinofrancese at gmail.com
Mon Apr 14 14:38:01 CEST 2014


Dear Colleagues, 
i know that this problem was faced in recent posts, but, even if i tried to follow every suggest, i0m not able to run a ‘nscf’ calculation about a cubic zirconia.
My input file is:
 &CONTROL
                 calculation = 'nscf' ,
                      outdir = '/home/+++++/QE/espresso-5.0.2/tmp/' ,
                  pseudo_dir = '/home/+++++/upf_files/' ,
                      prefix = 'zr' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 5.1454,
                         nat = 12,
                        ntyp = 2,
                     ecutwfc = 22.05 ,
                        nbnd = 12,
                 occupations = 'tetrahedra' ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
 /
ATOMIC_SPECIES
   Zr   91.22400  Zr.pw91-nsp-van.UPF 
    O   15.99900  O.pw91-van_ak.UPF 
ATOMIC_POSITIONS angstroms 
   Zr      0.000000000    0.000000000    0.000000000    
    O      0.250000000    0.250000000    0.250000000    
    O      0.750000000    0.750000000    0.250000000    
    O      0.750000000    0.250000000    0.750000000    
    O      0.250000000    0.750000000    0.750000000    
    O      0.250000000    0.250000000    0.750000000    
    O      0.750000000    0.750000000    0.750000000    
    O      0.250000000    0.750000000    0.250000000    
    O      0.750000000    0.250000000    0.250000000    
   Zr      0.000000000    0.500000000    0.500000000    
   Zr      0.500000000    0.000000000    0.500000000    
   Zr      0.500000000    0.500000000    0.000000000    
K_POINTS automatic 
  10 10 10   1 1 1 

where i make a mistake? can someone help me? i need to calculate the DOS e band structure, but the code doesn’t run.
Thanks a lot, 
Tommaso, Università Cà Foscari of Venice.
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