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Dear all,<BR>
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:<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=0<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>Bi 0.6787<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>0.3025<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.2469<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.0585<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.7531<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>0.4415<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT><FONT color=#000000><FONT face="Courier New"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB">O<SPAN style="mso-spacerun: yes"> </SPAN>0.2313<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.1819<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.7686<SPAN style="mso-spacerun: yes"> </SPAN>0.117<SPAN style="mso-spacerun: yes"> </SPAN>0.3181<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.4946<SPAN style="mso-spacerun: yes"> </SPAN>0.000<SPAN style="mso-spacerun: yes"> </SPAN>0.15565<BR><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></SPAN>K_POINTS {automatic}<BR><SPAN style="mso-spacerun: yes"> 3</SPAN> 6 6 1 1 1</FONT></FONT></P><FONT color=#000000><FONT face="Courier New">
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><BR><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p><FONT style="FONT-SIZE: 12pt" size=3> <FONT face=Verdana size=2>thanks again</FONT></FONT></o:p></P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face=Verdana></FONT></o:p> </P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"></FONT><o:p>Hania djani-Ait Aissa</o:p></FONT></P><RTE_TEXT></RTE_TEXT><br /><hr />Découvrez toutes les possibilités de communication <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>avec vos proches</a></body>
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