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, Universit? C? 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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