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Hi there, <br>
<br>
The master output file, case.scf, does have the band gap for
insulating system in each SCF cycle, so the last one you get by, for
example, <br>
<br>
grep ':GAP' case.scf <br>
<br>
is the band gap you will need. But be careful that if the k-mesh
used in SCF does not contain the k-vector(s) at which a real gap
occurs, the band gap you get from case.scf will be actually larger
than the real one. It happens very often that the SCF calculation
uses a shifted k-mesh, that is, the Gamma point (k=(0,0,0)) is not
included, then it will certain miss the gap at the Gamma point. It
is probably a good practice to get the band gap from a DOS
calculation with a fine and non-shifted k-mesh. In that case, you
can get the gap from case.scf2(up) after the DOS calculation. <br>
<br>
Hong <br>
<br>
<br>
On 02/01/2012 01:34 PM, sufyan wrote:
<blockquote
cite="mid:CAOMC65hCg4eMh+3Foz2ycC9YbAFQsdrv3j_0YGGP50PzWqTqAQ@mail.gmail.com"
type="cite">
<div dir="ltr"><span style="color: rgb(51, 51, 51); font-family:
arial,sans-serif; font-size: 13px; background-color: rgb(255,
255, 255);">Dears developers and users,</span>
<div><span style="color: rgb(51, 51, 51); font-family:
arial,sans-serif; font-size: 13px; background-color:
rgb(255, 255, 255);">May i kindly ask : does Wien2k give
the </span><font color="#333333" face="arial, sans-serif"> value
of the band gap as numerical result in the output files or
no? </font></div>
<div><span style="color: rgb(51, 51, 51); font-family:
arial,sans-serif; font-size: 13px; background-color:
rgb(255, 255, 255);">Thank you for helps.</span><br
style="color: rgb(51, 51, 51); font-family:
arial,sans-serif; font-size: 13px; background-color:
rgb(255, 255, 255);">
<span style="color: rgb(51, 51, 51); font-family:
arial,sans-serif; font-size: 13px; background-color:
rgb(255, 255, 255);"> Sincerely,</span><br
style="color: rgb(51, 51, 51); font-family:
arial,sans-serif; font-size: 13px; background-color:
rgb(255, 255, 255);">
<font style="font-family: arial,sans-serif; font-size: 13px;
background-color: rgb(255, 255, 255);" color="#888888"><font
color="#888888"><font color="#888888"><font
color="#888888"><font color="#888888"> sufyan Naji</font></font></font></font></font>
</div>
</div>
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