mirror of https://gitlab.com/QEF/q-e.git
adding lshift_q variable and new options for electron_phonon
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13349 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
469b2273c9
commit
e71ffa17fc
|
@ -569,6 +569,21 @@ over the Brillouin Zone as in M. Wierzbowska, et
|
|||
al. "arXiv:cond-mat/0504077"
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'lambda_tetra'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
The electron-phonon coefficient \lambda_{q \nu}
|
||||
is calculated with the optimized tetrahedron method.
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'gamma_tetra'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
The phonon linewidth \gamma_{q \nu} is calculated
|
||||
from the electron-phonon interactions
|
||||
using the optimized tetrahedron method.
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<pre>
|
||||
For metals only, requires gaussian smearing.
|
||||
|
||||
|
@ -585,6 +600,26 @@ the use of a different (larger) k-point grid.
|
|||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help lshift_q -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
<li> <em>Variable: </em><big><b>lshift_q</b></big>
|
||||
</li>
|
||||
<br><li> <em>Type: </em>LOGICAL</li>
|
||||
<br><li> <em>Default: </em> .false.
|
||||
</li>
|
||||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Use a wave-vector grid displaced by half a grid step
|
||||
in each direction - meaningful only when ldisp is .true.
|
||||
When this option is set, the q2r.x code cannot be used.
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
}
|
||||
|
||||
|
||||
# ------------------------------------------------------------------------
|
||||
help zeu -helpfmt helpdoc -helptext {
|
||||
<ul>
|
||||
|
|
|
@ -129,9 +129,11 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
|
|||
-textvalue {
|
||||
"electron-phonon lambda coefficients <simple>"
|
||||
"electron-phonon by interpolation <interpolated>"
|
||||
"el.-phon. lambda coeff. via opt.tetrahedron <lambda_tetra>"
|
||||
"phonon linewidth via opt.tetrahedron <gamma_tetra>"
|
||||
}
|
||||
-value {'simple' 'interpolated'}
|
||||
-widget radiobox
|
||||
-value {'simple' 'interpolated' 'lambda_tetra' 'gamma_tetra'}
|
||||
-widget optionmenu
|
||||
}
|
||||
|
||||
var lrpa {
|
||||
|
@ -155,6 +157,13 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
|
|||
-widget radiobox
|
||||
}
|
||||
|
||||
var lshift_q {
|
||||
-label "Use a wave-vector half-step grid displaced (lshift_q):"
|
||||
-widget radiobox
|
||||
-textvalue { Yes No }
|
||||
-value { .true. .false. }
|
||||
}
|
||||
|
||||
var zeu {
|
||||
-label "Compute effective charges from the dielectric responses (zeu):"
|
||||
-textvalue {Yes No}
|
||||
|
|
Loading…
Reference in New Issue