Dear all,
thank you for your quick reply, the structure should look as stacked
multilayers of Bi2O2 slabs and perovskites ones along a-axis. i will use the
latest version of Xcrysden and check if the problem still persist. here my
total input file:
&control calculation = 'scf' restart_mode = 'from_scratch'
pseudo_dir = '/home/hania/pseudo/' outdir = '/home/hania/tmp/' /
&system ibrav=0 celldm(1)=31.067, celldm(2)=0.234, celldm(3)=0.5,
celldm(4)=-0.213, nat=18 ntyp=3 ecutwfc=35.0 ecutrho=200.0,
occupations = 'fixed' / &electrons conv_thr = 1e-6, mixing_beta=0.7,
/ATOMIC_SPECIES W 183.84 W.pz-bhs.UPF Bi 208.98
083-Bi-ca-d-vgrp_ji.uspp.UPF O 15.9994 O.pz-van_ak.UPF ATOMIC_POSITIONS
alat W 0.4981 0.117 0.15035 W 0.5019 0.117 0.34965 Bi 0.3341
0.000 0.46565 Bi 0.6659 0.000 0.03435 Bi 0.3213 0.000
0.1975 Bi 0.6787 0.000 0.3025 O 0.2469 0.000 0.0585 O 0.7531
0.000 0.4415 O 0.2313 0.117 0.1819 O 0.7686 0.117 0.3181 O
0.4946 0.000 0.15565 O 0.5054 0.000 0.34435 O 0.5753 0.117
0.25435 O 0.4247 0.117 0.24565 O 0.5696 0.117 0.0867 O
0.4304 0.117 0.4133 O 0.3972 0.117 0.08225 O 0.6028 0.117
0.41775 K_POINTS {automatic} 3 6 6 1 1 1
thanks again
Hania djani-Ait Aissa
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