Dear all,
i am doing calculation on C2/m monoclinic base centered structure.
Infortunately, things don't work;no symmetry in the output and weird structure
viewed bu Xcrysden.I checked the coordinates with an other code (Wien2k) where
everything seemed to go well, giving the exact number of symmetry operations
and the expected structure in Xcrysden. by the way, i am working on Pwscf
version 3.2, where the bug ibrav=13 is fixed for good!!!
please help me to figure out the problem, here is my input file:
&control calculation = 'scf' restart_mode = 'from_scratch'
pseudo_dir = '/home/hania//pseudo/ outdir = '/home/hania//tmp/' /
&system ibrav=13 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 ???????????????????.. ????????????????????.
????????????????????.
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 in advance,
Hania Djani-Ait Aissa
ph.d. student
Centre de D?veloppement des Technologies Avanc?es (CDTA)Baba Hassen Alger,
Alg?rieDivision Milieux Ionis?es & Lasers Phone: (+213)21351044;
Fax:(+213)21351039http://www.cdta.dz
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