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Hi, thanks for your fast response.<BR>actually, I am using Bi-mt-PPs, so 25Ry is too small.<BR>here is my input:<BR>
<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>&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>= '/root/pwscf/pseudo/'<BR><SPAN style="mso-spacerun: yes"> </SPAN>outdir<SPAN style="mso-spacerun: yes"> </SPAN>= '/root/tmp/'<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&system<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=7<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1)=7.33, celldm(3)=8.54<BR><SPAN style="mso-spacerun: yes"> </SPAN>nat=19<BR><SPAN style="mso-spacerun: yes"> </SPAN>ntyp=3<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc=25.0<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutrho=100.0<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=0.2,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi<SPAN style="mso-spacerun: yes"> </SPAN>208.98<SPAN style="mso-spacerun: yes"> </SPAN>Bi.pbe-d-mt.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN><FONT color=#000000><FONT face="Courier New"><SPAN lang=IT style="mso-ansi-language: IT">Ti<SPAN style="mso-spacerun: yes"> </SPAN>47.867<SPAN style="mso-spacerun: yes"> </SPAN>Ti.pbe-sp-van_ak.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>15.9994<SPAN style="mso-spacerun: yes"> </SPAN>O.pbe-van_ak.UPF<BR></SPAN>ATOMIC_POSITIONS <BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.00000000 0.00000000 0.5713404<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.00000000 0.00000000 7.9816596<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.00000000 0.00000000 1.8072489<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.00000000 0.00000000 6.7457511<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT><FONT color=#000000><FONT face="Courier New"><SPAN lang=IT style="mso-ansi-language: IT">Ti 0.00000000 0.00000000 3.1757289<BR><SPAN style="mso-spacerun: yes"> </SPAN>Ti 0.00000000 0.00000000 5.3772711<BR><SPAN style="mso-spacerun: yes"> </SPAN>Ti 0.00000000 0.00000000 4.2765000<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 0.0000<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.50000000 0.0000<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 2.13825<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 6.41475<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 3.771873<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 4.781127<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 2.7241305<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 5.8288695<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 1.0049775<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 7.5480225<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.50000000 1.0049775<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.50000000 7.5480225<BR>K_POINTS {automatic}<BR><SPAN style="mso-spacerun: yes"> </SPAN></SPAN>4 4 4 1 1 1<BR><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p> </o:p></FONT></FONT></P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT color=#000000><FONT face="Courier New"><o:p>Hania Djani-AitAissa</o:p></FONT></FONT></P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT color=#000000><FONT face="Courier New"><o:p>CDTA, Algiers, Algeria</o:p></FONT></FONT></P><br /><hr />Tous vos amis discutent sur Messenger, et vous ? <a href='http://get.live.com/messenger/overview' target='_new'>Téléchargez Messenger, c'est gratuit !</a></body>
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