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<P class=MsoNormal style="FONT-SIZE: 13px; MARGIN: 0in 0in 0pt; FONT-FAMILY: arial, helvetica, sans-serif"><FONT face="Times New Roman" size=3>Dear Miguel & Paolo</FONT></P>
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<P class=MsoNormal style="FONT-SIZE: 13px; MARGIN: 0in 0in 0pt; FONT-FAMILY: arial, helvetica, sans-serif"><FONT face="Times New Roman" size=3>This time I used the smearing occupation instead of tetrahedral method using a dense meshed BZ. The result is better , for example there is not any gap but that still does not seem to be the exact DOS. Blow are my scf and nscf inputs.</FONT></P>
<P class=MsoNormal style="FONT-SIZE: 13px; MARGIN: 0in 0in 0pt; FONT-FAMILY: arial, helvetica, sans-serif"><FONT face="Times New Roman" size=3>Of course according to Paolo¢s response I have not tested the 4.0.1 version. I don¢t know if that one makes a better result. </FONT></P>
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<P class=MsoPlainText style="FONT-SIZE: 13px; MARGIN: 0in 0in 0pt; FONT-FAMILY: arial, helvetica, sans-serif"><FONT face="Courier New" size=2>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&SYSTEM<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav = 4,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1) = 4.647779861,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(3) = 8,<BR><SPAN style="mso-spacerun: yes"> </SPAN>nat = 2,<BR><SPAN style="mso-spacerun:
yes"> </SPAN>ntyp = 1,<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc = 40 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ELECTRONS<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.01070<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-vbc.UPF <BR>ATOMIC_POSITIONS angstrom <BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>1.420000000<SPAN
style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>1.229756073<SPAN style="mso-spacerun: yes"> </SPAN>0.710000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN><BR>K_POINTS automatic <BR><SPAN style="mso-spacerun: yes"> </SPAN>10 10 1<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1 <BR></FONT><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'"><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="FONT-SIZE: 13px; MARGIN: 0in 0in 0pt; FONT-FAMILY: arial, helvetica, sans-serif"><FONT face="Times New Roman" size=3>Nscf :</FONT></P>
<P class=MsoNormal style="FONT-SIZE: 13px; MARGIN: 0in 0in 0pt; FONT-FAMILY: arial, helvetica, sans-serif"><o:p><FONT face="Times New Roman" size=3> </FONT></o:p></P>
<P class=MsoPlainText style="FONT-SIZE: 13px; MARGIN: 0in 0in 0pt; FONT-FAMILY: arial, helvetica, sans-serif"><FONT face="Courier New" size=2>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&SYSTEM<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav = 4,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1) = 4.647779861,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(3) = 8,<BR><SPAN style="mso-spacerun: yes"> </SPAN>nat = 2,<BR><SPAN style="mso-spacerun:
yes"> </SPAN>ntyp = 1,<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc = 40 ,<BR><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>nosym = .true. ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>occupations = 'smearing' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>degauss = 0.05 ,<BR><SPAN style="mso-spacerun:
yes"> </SPAN>smearing = 'methfessel-paxton' ,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ELECTRONS<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>12.01070<SPAN style="mso-spacerun: yes"> </SPAN>C.pz-vbc.UPF <BR>ATOMIC_POSITIONS crystal <BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>1.420000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>C<SPAN
style="mso-spacerun: yes"> </SPAN>1.229756073<SPAN style="mso-spacerun: yes"> </SPAN>0.710000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN><BR>K_POINTS tpiba <BR>301</FONT><BR></P></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><FONT face=Arial>M. Aghtar</FONT></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><FONT face=Arial></FONT> </DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><FONT face=Arial>M.sc student</FONT></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><FONT face=Arial>Physics department of Kashan university</FONT></DIV>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><FONT face=Arial></FONT> </DIV>
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