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Dear all,<BR>
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!!!<BR>
please help me to figure out the problem, here is my input file:<BR>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT color=#000000><FONT face="Courier New"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><SPAN style="mso-spacerun: yes"> </SPAN>&control<BR><SPAN style="mso-spacerun: yes"> </SPAN>calculation<SPAN style="mso-spacerun: yes"> </SPAN>= 'scf'<BR><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'from_scratch'<BR><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir<SPAN style="mso-spacerun: yes"> </SPAN>= '/home/hania//pseudo/<BR><SPAN style="mso-spacerun: yes"> </SPAN>outdir<SPAN style="mso-spacerun: yes"> </SPAN>= '/home/hania//tmp/'<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&system<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=13<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1)=31.067, <BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(2)=0.234, <BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(3)=0.5,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(4)=-0.213,<BR><SPAN style="mso-spacerun: yes"> </SPAN>nat=18<BR><SPAN style="mso-spacerun: yes"> </SPAN>ntyp=3<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc=35.0<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutrho=200.0,<BR><SPAN style="mso-spacerun: yes"> </SPAN>occupations = 'fixed'<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<BR><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr = 1e-6,<BR><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta=0.7,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>W<SPAN style="mso-spacerun: yes"> </SPAN>183.84<SPAN style="mso-spacerun: yes"> </SPAN>W.pz-bhs.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi<SPAN style="mso-spacerun: yes"> </SPAN>208.98<SPAN style="mso-spacerun: yes"> </SPAN>083-Bi-ca-d-vgrp_ji.uspp.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>15.9994<SPAN style="mso-spacerun: yes"> </SPAN>O.pz-van_ak.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR>ATOMIC_POSITIONS alat<BR><SPAN style="mso-spacerun: yes"> </SPAN>W<SPAN style="mso-spacerun: yes"> </SPAN>0.4981<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.15035<BR><SPAN style="mso-spacerun: yes"> </SPAN>W<SPAN style="mso-spacerun: yes"> </SPAN>0.5019<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-tab-count: 1"> </SPAN>0.34965<BR><SPAN style="mso-spacerun: yes"> </SPAN></SPAN>Bi 0.3341<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>0.46565<SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.6659<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>0.03435<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.3213<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>0.1975<BR><SPAN style="mso-spacerun: yes"> </SPAN>
..</FONT></FONT><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><BR><FONT color=#000000><FONT face="Courier New"><SPAN style="mso-spacerun: yes"> </SPAN>
.<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><FONT face="Courier New"><SPAN style="mso-spacerun: yes"> </SPAN>
.<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><FONT face="Courier New"><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.5054<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>0.34435<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.5753<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.25435<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.4247<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.24565<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.5696<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.0867<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.4304<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.4133<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.3972<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.08225<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.6028<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.41775<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>K_POINTS {automatic}<BR><SPAN style="mso-spacerun: yes"> </SPAN>3 6 6 1 1 1<BR><o:p> </o:p></FONT></FONT></SPAN></P>
thanks in advance,<BR>
<BR>
Hania Djani-Ait Aissa<BR>
ph.d. student<BR>
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