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, Universit? C? Foscari of Venice.
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