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<DIV align=left><FONT face=Verdana size=2>>>Dear Guoying</DIV>
<DIV align=left>>></DIV>
<DIV
align=left>>> scf: k-mesh grids 10*10*10 (282kpoints in</DIV>
<DIV align=left>>> *.scf.out file)</DIV>
<DIV
align=left>>> nscf: we give 121 kpoints along high symmetry direction</DIV>
<DIV align=left>>> </DIV>
<DIV align=left>>></DIV>
<DIV
align=left>>>In order to find the Fermi energy, the code performs an integration in</DIV>
<DIV
align=left>>>k-space and this integration is of course numerically performed over the</DIV>
<DIV
align=left>>>kpoints you provide. In the nscf run, you provide a highly heterogeneous</DIV>
<DIV
align=left>>>set of kpoints so the Fermi energy you get is not the same as the scf</DIV>
<DIV
align=left>>>solution where the BZ is sampled more evenly (and also more densely in your</DIV>
<DIV
align=left>>>case). As a result, you should trust the scf result.</DIV>
<DIV align=left> </DIV>
<DIV align=left>Dear Guoying,</DIV>
<DIV align=left> </DIV>
<DIV align=left> In my opinion, you should use the nscf
results if you want to calculate the band</DIV>
<DIV align=left>structure. According to the example 08 of espresso-4.0.1,
the calculation </DIV>
<DIV align=left>of DOS for Ni follows three steps:1. pw.x
(scf);2.pw.x(nscf);3.dos.x(dos). The calculation </DIV>
<DIV align=left>of nscf modifies the wavefunctions obtained by scf
calculations. You will see</DIV>
<DIV align=left>that the k-points were identified manually in scf while
they were automatically selected in</DIV>
<DIV align=left>nscf. So the Fermi energy used in band structure
calculation should be the result from nscf.</DIV>
<DIV align=left> I'm not sure that the
above suggestions are absolutely right. It's just my limited
experience.</DIV>
<DIV align=left> You'd better investigate the README file in the
example 08 by yourself.</DIV>
<DIV align=left> Hope this help.</DIV>
<DIV align=left> </DIV>
<DIV align=left>Cheers,</DIV>
<DIV align=left>XQ Wang</DIV>
<DIV align=left> </DIV>
<DIV align=left>
<DIV><FONT face=Verdana size=2>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=FR
style="mso-ansi-language: FR"><FONT size=3><FONT
face="Times New Roman">=====================================<?xml:namespace
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/><o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; mso-outline-level: 1"><SPAN
lang=FR style="mso-ansi-language: FR"><FONT size=3><FONT
face="Times New Roman">X.Q. Wang <o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=FR
style="mso-ansi-language: FR"><A href="mailto:wangxinquan@tju.edu.cn"><FONT
face="Times New Roman"
size=3>wangxinquan@tju.edu.cn</FONT></A><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT
face="Times New Roman"><?xml:namespace prefix = st1 ns =
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w:st="on"><FONT size=3><FONT face="Times New Roman"><st1:PlaceName
w:st="on"><SPAN lang=EN-US>Tianjin</SPAN></st1:PlaceName><SPAN lang=EN-US>
<st1:PlaceType
w:st="on">University</st1:PlaceType></SPAN></FONT></FONT></st1:place></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>92 Weijin Road, Tianjin, P. R.
China</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>tel:86-22-27890268, fax:
86-22-27892301</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman"
size=3>=====================================</FONT></SPAN></P></FONT></DIV></DIV>
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