[Pw_forum] problem with ibrav=13 again

[hania djani-ait aissa]

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 Développement des Technologies Avancées (CDTA)Baba Hassen Alger, AlgérieDivision Milieux Ionisées & Lasers Phone: (+213)21351044; Fax:(+213)21351039http://www.cdta.dz 
_________________________________________________________________
Découvrez Windows Live Spaces et créez votre site Web perso en quelques clics !
http://spaces.live.com/signup.aspx
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090204/2c94e67e/attachment.htm