mirror of https://gitlab.com/QEF/q-e.git
1683 lines
44 KiB
Tcl
1683 lines
44 KiB
Tcl
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#
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# Help-file automatically created by helpdoc utility
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#
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# !!! DO NOT EDIT: CHANGES WILL BE LOST !!!
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#
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# ------------------------------------------------------------------------
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help title -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>title</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Status: </em> OPTIONAL
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
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||
<blockquote><pre> A string describing the job.
|
||
</pre></blockquote>
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||
</ul>
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}
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# ------------------------------------------------------------------------
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help zed -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>zed</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>REAL</li>
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||
<br><li> <em>See: </em> atom
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||
</li>
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||
<br><li> <em>Description:</em>
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||
</li>
|
||
<blockquote><pre>
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||
The nuclear charge (1 < zed < 100).
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||
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||
<b>IMPORTANT:</b>
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||
Specify either "zed" OR "atom", not both!
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||
</pre></blockquote>
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</ul>
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||
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||
}
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# ------------------------------------------------------------------------
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help atom -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>atom</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>CHARACTER</li>
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||
<br><li> <em>See: </em> zed
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||
</li>
|
||
<br><li> <em>Description:</em>
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||
</li>
|
||
<blockquote><pre>
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||
Atomic symbol: atom='H', 'He', 'Be', etc.
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||
|
||
<b>IMPORTANT:</b>
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||
Specify either "atom" OR "zed", not both!
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||
</pre></blockquote>
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||
</ul>
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||
|
||
}
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||
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||
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# ------------------------------------------------------------------------
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help xmin -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>xmin</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em>
|
||
-7.0 if "iswitch">1 or "rel"=0,
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||
-8.0 otherwise
|
||
</li>
|
||
<br><li> <em>See: </em> dx
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||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
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||
<blockquote><pre> Radial grid parameter.
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help dx -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>dx</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em>
|
||
0.0125 if "iswitch">1,
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||
0.008 otherwise
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Radial grid parameter.
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||
|
||
The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u.
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||
</pre></blockquote>
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||
</ul>
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||
|
||
}
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||
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||
|
||
# ------------------------------------------------------------------------
|
||
help rmax -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rmax</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 100.0 a.u.
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||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Outermost grid point.
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
|
||
# ------------------------------------------------------------------------
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||
help beta -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>beta</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.2
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||
</li>
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||
<br><li> <em>Description:</em>
|
||
</li>
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||
<blockquote><pre> parameter for potential mixing
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help tr2 -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>tr2</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1e-14
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||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
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||
<blockquote><pre> convergence threshold for scf
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||
</pre></blockquote>
|
||
</ul>
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||
|
||
}
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||
|
||
|
||
# ------------------------------------------------------------------------
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||
help iswitch -helpfmt helpdoc -helptext {
|
||
<ul>
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||
<li> <em>Variable: </em><big><b>iswitch</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
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||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
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||
1 all-electron calculation
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||
2 PP test calculation
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||
3 PP generation
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||
4 LDA-1/2 correction, needs a previously generated PP file
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help nld -helpfmt helpdoc -helptext {
|
||
<ul>
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||
<li> <em>Variable: </em><big><b>nld</b></big>
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||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
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||
<br><li> <em>Description:</em>
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||
</li>
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||
<blockquote><pre> the number of logarithmic derivatives to be calculated
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help rlderiv -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>rlderiv</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
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||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> radius (a.u.) at which logarithmic derivatives are calculated
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
grouphelp {eminld emaxld} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>eminld, emaxld</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Energy range (min, max energy, in Ry) at which
|
||
logarithmic derivatives are calculated.
|
||
</pre></blockquote>
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||
</ul>
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||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help deld -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>deld</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Delta e (Ry) of energy for logarithmic derivatives.
|
||
</pre></blockquote>
|
||
</ul>
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||
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||
}
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||
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||
|
||
# ------------------------------------------------------------------------
|
||
help rpwe -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rpwe</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> rlderiv
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> radius (a.u.) at which partial wave expansions are calculated
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||
</pre></blockquote>
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||
</ul>
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||
|
||
}
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||
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||
|
||
# ------------------------------------------------------------------------
|
||
help rel -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rel</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em>
|
||
0 for Z <= 18;
|
||
1 for Z > 18
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
0 ... non relativistic calculation
|
||
1 ... scalar relativistic calculation
|
||
2 ... full relativistic calculation with spin-orbit
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lsmall -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lsmall</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>
|
||
if .true. writes on files the small component
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help max_out_wfc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>max_out_wfc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 7
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Maximum number of atomic wavefunctions written in the output
|
||
file.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help noscf -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>noscf</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>
|
||
if .true. the charge is not computed. The occupations are
|
||
not used and the eigenvalues and eigenfunctions are those
|
||
of a hydrogen-like atom.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lsd -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lsd</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
0 ... non spin polarized calculation
|
||
1 ... spin-polarized calculation
|
||
|
||
<b>BEWARE:</b>
|
||
not allowed if iswitch=3 (PP generation) or with full
|
||
relativistic calculation
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help dft -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>dft</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Exchange-correlation functional.
|
||
|
||
Examples:
|
||
<b>'PZ'</b> Perdew and Zunger formula for LDA
|
||
<b>'PW91'</b> Perdew and Wang GGA
|
||
<b>'BP'</b> Becke and Perdew GGA
|
||
<b>'PBE'</b> Perdew, Becke and Ernzerhof GGA
|
||
<b>'BLYP'</b> ...
|
||
|
||
For the complete list, see module "functionals" in ../Modules/
|
||
The default is <b>'PZ'</b> for all-electron calculations,
|
||
it is read from the PP file in a PP calculation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help latt -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>latt</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
0 ... no Latter correction
|
||
1 ... apply Latter correction
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help isic -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>isic</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0
|
||
</li>
|
||
<br><li> <em>Status: </em>
|
||
only for all-electron calculation
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
0 ... no Self-interaction correction
|
||
1 ... apply Self-interaction correction
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rytoev_fact -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rytoev_fact</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> as specified in file Modules/constants.f90
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Factor used to convert Ry into eV.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help cau_fact -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>cau_fact</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> as specified in file Modules/constants.f90
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Speed of light in a.u..
|
||
|
||
(Be careful the default value is always used in the
|
||
relativistic exchange.)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help vdw -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>vdw</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Status: </em>
|
||
Gradient-corrected DFT not yet implemented.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true., the frequency dependent polarizability and van der
|
||
Waals coefficient C6 will be computed in Thomas-Fermi and
|
||
von Weizsaecker approximation(only for closed-shell ions).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help prefix -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>prefix</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'ld1'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Prefix for file names - only for output file names
|
||
containing the orbitals, logarithmic derivatives, tests
|
||
See below for file names and the content of the file.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help verbosity -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>verbosity</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'low'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
<b>'low'</b> or <b>'high'</b>
|
||
|
||
if <b>'high'</b> with iswitch=2,3 prints separately core and
|
||
valence contributions to the energies. Print the
|
||
frozen-core energy.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_charge -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_charge</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Name of the file where the code writes the all-electron
|
||
total charge. No charge is written if file_charge=' '.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help config -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>config</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
A string with the electronic configuration.
|
||
|
||
Example:
|
||
'[Ar] 3d10 4s2 4p2.5'
|
||
|
||
* If "lsd"=1, spin-up and spin-down state may appear twice
|
||
with the respective occupancy: 3p4 3p2 = 4 up,
|
||
2 down. Otherwise, the Hund's rule is assumed.
|
||
|
||
* If "rel"=2, states with jj=l-1/2 are filled first.
|
||
If a state appears twice, the first one has jj=l-1/2,
|
||
the second one jj=l+1/2 (except S states)
|
||
(Use rel_dist if you want to average the electrons
|
||
over all available states.)
|
||
|
||
* If config='default' the code uses "zed" to set the ground
|
||
state electronic configuration for the atom.
|
||
|
||
Negative occupancies are used to flag unbound states;
|
||
they are not actually used.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help relpert -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>relpert</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>
|
||
If .true. the relativistic corrections to the non-relativistic
|
||
Kohn-Sham energy levels ("rel"=0 .and. "lsd"=0) are computed using
|
||
first-order perturbation theory in all-electron calculations.
|
||
The corrections consist of the following terms:
|
||
E_vel: velocity (p^4) correction
|
||
E_Dar: Darwin term
|
||
E_S-O: spin-orbit coupling
|
||
The spin-orbit term vanishes for s-electron states and gives
|
||
rise to a splitting of (2*l+1)*E_S-O for the other states.
|
||
The separate contributions are printed only if verbosity='high'.
|
||
|
||
Formulas and notation are based on the Herman-Skillman book:
|
||
F. Herman and S. Skillman, "Atomic Structure Calculations",
|
||
Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rel_dist -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rel_dist</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'energy'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
<b>'energy'</b> or <b>'average'</b>
|
||
|
||
* if <b>'energy'</b> the relativistic l-1/2 states are filled first.
|
||
|
||
* if <b>'average'</b> the electrons are uniformly distributed
|
||
among all the states with the given l.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help write_coulomb -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>write_coulomb</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>
|
||
If .true., a fake pseudo-potential file with name X.UPF,
|
||
where X is the atomic symbol, is written. It contains
|
||
the radial grid and the wavefunctions as specified in input,
|
||
plus the info needed to build the Coulomb potential
|
||
for an all-electron calculation - for testing only.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nwf -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nwf</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
number of wavefunctions
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help AE_wfs -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nl</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> wavefunction label (e.g. 1s, 2s, etc.)
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>n</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> principal quantum number
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>l</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> angular quantum number
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>oc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> occupation number
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>isw</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> the spin index (1-2) used only in the lsda case
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>jj</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The total angular momentum (0.0 is allowed for complete
|
||
shells: the codes fills 2l states with jj=l-1/2,
|
||
2l+2 with jj=l+1/2).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help zval -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>zval</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> (calculated)
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Valence charge.
|
||
|
||
zval is automatically calculated from available data.
|
||
If the value of zval is provided in input, it will be
|
||
checked versus the calculated value. The only case in
|
||
which you need to explicitly provide the value of zval
|
||
for noninteger zval (i.e. half core-hole pseudo-potentials).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help pseudotype -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>pseudotype</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
1 ... norm-conserving, single-projector PP
|
||
IMPORTANT: if pseudotype=1 all calculations are done
|
||
using the SEMILOCAL form, not the separable nonlocal form
|
||
|
||
2 ... norm-conserving PP in separable form (obsolescent)
|
||
All calculations are done using SEPARABLE non-local form
|
||
IMPORTANT: multiple projectors allowed but not properly
|
||
implemented, use only if you know what you are doing
|
||
|
||
3 ... ultrasoft PP or PAW
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_pseudopw -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_pseudopw</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Status: </em> REQUIRED
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
File where the generated PP is written.
|
||
|
||
* if the file name ends with "upf" or "UPF",
|
||
or in any case for spin-orbit PP (rel=2),
|
||
the file is written in UPF format;
|
||
|
||
* if the file name ends with 'psp' it is
|
||
written in native CPMD format (this is currently
|
||
an experimental feature); otherwise it is written
|
||
in the old "NC" format if pseudotype=1, or
|
||
in the old RRKJ format if pseudotype=2 or 3
|
||
(no default, must be specified).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_recon -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_recon</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
File containing data needed for GIPAW reconstruction
|
||
of all-electron wavefunctions from PP results.
|
||
If you want to use additional states to perform the
|
||
reconstruction, add them at the end of the list
|
||
of all-electron states.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lloc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lloc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> -1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Angular momentum of the local channel.
|
||
|
||
* lloc=-1 or lloc=-2 pseudizes the all-electron potential
|
||
if lloc=-2 the original recipe of Troullier-Martins
|
||
is used (zero first and second derivatives at r=0)
|
||
* lloc>-1 uses the corresponding channel as local PP
|
||
|
||
NB: if lloc>-1, the corresponding channel must be the last in the
|
||
list of wavefunctions appearing after the namelist &inputp
|
||
In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
|
||
the j=lloc+1/2 wavefunctions must be at the end of the list.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rcloc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rcloc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Status: </em>
|
||
Must be specified only if "lloc"=-1, otherwise the
|
||
corresponding value of "rcut" is used.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Matching radius (a.u.) for local pseudo-potential (no default).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nlcc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nlcc</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>
|
||
If .true. produce a PP with the nonlinear core
|
||
correction of Louie, Froyen, and Cohen
|
||
["PRB 26, 1738 (1982)"].
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help new_core_ps -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>new_core_ps</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Status: </em> requires nlcc=.true.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. pseudizes the core charge with bessel functions.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rcore -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rcore</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Matching radius (a.u.) for the smoothing of the core charge.
|
||
If not specified, the matching radius is determined
|
||
by the condition: rho_core(rcore) = 2*rho_valence(rcore)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help tm -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tm</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>
|
||
* .true. for Troullier-Martins pseudization ["PRB 43, 1993 (1991)"]
|
||
|
||
* .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization
|
||
["PRB 41, 1227 (1990)", erratum "PRB 44, 13175 (1991)"]
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rho0 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rho0</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos
|
||
method with 3 Bessel functions fails, specifying rho0 > 0
|
||
may allow to override the problem (using 4 Bessel functions).
|
||
Typical values are in the order of 0.01-0.02
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lpaw -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lpaw</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>
|
||
If .true. produce a PAW dataset, experimental feature
|
||
only for "pseudotype"=3
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help which_augfun -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>which_augfun</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em>
|
||
<tt>'AE'</tt> for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If different from <b>'AE'</b> the augmentation functions are pseudized
|
||
before "rmatch_augfun". The pseudization options are:
|
||
|
||
* <b>'PSQ'</b> Use Bessel functions to pseudize Q
|
||
from the origin to rmatch_augfun.
|
||
|
||
These features are available only for PAW:
|
||
|
||
* <b>'BESSEL'</b> Use Bessel functions to pseudize the Q.
|
||
* <b>'GAUSS'</b> Use 2 Gaussian functions to pseudize the Q.
|
||
* <b>'BG'</b> Use original Bloechl's recipe with a single gaussian.
|
||
|
||
Note: if lpaw is true and which_augfun is set to AE real all-
|
||
electron charge will be used, which will produce extremely
|
||
hard augmentation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rmatch_augfun -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rmatch_augfun</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.5 a.u.
|
||
</li>
|
||
<br><li> <em>Status: </em> Used only if which_augfun is different from 'AE'.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Pseudization radius for the augmentation functions. Presently
|
||
it has the same value for all L.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rmatch_augfun_nc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rmatch_augfun_nc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Status: </em> Used only if which_augfun is 'PSQ'.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. the augmentation functions are pseudized
|
||
from the origin to min(rcut(ns),rcut(ns1)) where ns
|
||
and ns1 are the two channels for that Q. In this case
|
||
rmatch_augfun is not used.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lsave_wfc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lsave_wfc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false. if .not. lpaw, otherwise .true.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Set it to .true. to save all-electron and pseudo wavefunctions
|
||
used in the pseudo-potential generation in the UPF file. Only
|
||
works for UPFv2 format.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lgipaw_reconstruction -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lgipaw_reconstruction</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>
|
||
Set it to .true. to generate pseudo-potentials containing the
|
||
additional info required for reconstruction of all-electron
|
||
orbitals, used by GIPAW. You will typically need to specify
|
||
additional projectors beyond those used in the generation of
|
||
pseudo-potentials. You should also specify "file_recon".
|
||
|
||
All projectors used in the reconstruction must be listed BOTH
|
||
in the test configuration after namelist &test AND in the
|
||
all-electron configuration (variable 'config', namelist &inputp,
|
||
Use negative occupancies for projectors on unbound states). The
|
||
core radii in the test configuration should be the same as in
|
||
the pseudo-potential generation section and will be used as the
|
||
radius of reconstruction. Projectors not used to generate the
|
||
pseudo-potential should have zero occupation number.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help use_paw_as_gipaw -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>use_paw_as_gipaw</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>
|
||
When generating a PAW dataset, setting this option to .true. will
|
||
save the core all-electron wavefunctions to the UPF file.
|
||
The GIPAW reconstruction to be performed using the PAW data and
|
||
projectors for the valence wavefunctions.
|
||
|
||
In the default case, the GIPAW valence wavefunction and projectors
|
||
are independent from the PAW ones and must be then specified as
|
||
explained above in lgipaw_reconstruction.
|
||
|
||
Setting this to .true. always implies "lgipaw_reconstruction" = .true.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help author -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>author</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'anonymous'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Name of the author.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_chi -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_chi</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file containing output PP chi functions
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_beta -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_beta</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file containing output PP beta functions
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_qvan -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_qvan</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file containing output PP qvan functions
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_screen -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_screen</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file containing output screening potential
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_core -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_core</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file containing output total and core charge
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_wfcaegen -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_wfcaegen</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file with the all-electron wfc for generation
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_wfcncgen -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_wfcncgen</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file with the norm-conserving wfc for generation
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_wfcusgen -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_wfcusgen</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> file with the ultra-soft wfc for generation
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nwfs -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nwfs</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> number of wavefunctions to be pseudized
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help PP_wfs -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nls</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Wavefunction label (same as in the all-electron configuration).
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>nns</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Principal quantum number (referred to the PSEUDOPOTENTIAL case;
|
||
nns=1 for lowest s, nns=2 for lowest p, and so on).
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>lls</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Angular momentum quantum number.
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>ocs</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Occupation number (same as in the all-electron configuration).
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>ener</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Energy (Ry) used to pseudize the corresponding state.
|
||
If 0.d0, use the one-electron energy of the all-electron state.
|
||
Do not use 0.d0 for unbound states!
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>rcut</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Matching radius (a.u.) for norm conserving PP.
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>rcutus</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3.
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>jjs</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> The total angular momentum (0.0 is allowed for complete shells).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
|
||
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nconf -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nconf</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> the number of configurations to be tested. For iswitch = 4 nconf=2
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help file_pseudo -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>file_pseudo</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Status: </em> ignored if iswitch=3
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
File containing the PP.
|
||
|
||
* If the file name contains ".upf" or ".UPF",
|
||
the file is assumed to be in UPF format;
|
||
|
||
* else if the file name contains ".rrkj3" or ".RRKJ3",
|
||
the old RRKJ format is first tried;
|
||
|
||
* otherwise, the old NC format is read.
|
||
|
||
IMPORTANT: in the latter case, all calculations are done
|
||
using the SEMILOCAL form, not the separable nonlocal form.
|
||
Use the UPF format if you want to test the separable form!
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {ecutmin ecutmax decut} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>ecutmin, ecutmax, decut</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em>
|
||
decut=5.0 Ry; ecutmin=ecutmax=0Ry
|
||
</li>
|
||
<br><li> <em>Status: </em> specify "ecutmin" and "ecutmax" if you want to perform this test
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Parameters (Ry) used for test with a basis set of spherical
|
||
Bessel functions j_l(qr) . The hamiltonian at fixed scf
|
||
potential is diagonalized for various values of ecut:
|
||
"ecutmin", "ecutmin"+"decut", "ecutmin"+2*"decut" ... up to "ecutmax".
|
||
This yields an indication of convergence with the
|
||
corresponding plane-wave cutoff in solids, and shows
|
||
in an unambiguous way if there are "ghost" states
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rm -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rm</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 30 a.u.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Radius of the box used with spherical Bessel functions.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help configts -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>configts(i), i=1,nconf</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
A string containing the test valence electronic
|
||
configuration nc, nc=1,nconf. Same syntax as for "config".
|
||
If configts(i) is not set, the electron configuration
|
||
is read from the cards following the namelist.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lsdts -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>lsdts(i), i=1,nconf</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>See: </em> lsd
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
0 or 1. It is the value of lsd used in the i-th test.
|
||
Allows to make simultaneously spin-polarized and
|
||
spin-unpolarized tests.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help frozen_core -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>frozen_core</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>
|
||
If .true. only the core wavefunctions of the first
|
||
configuration are calculated. The eigenvalues, orbitals
|
||
and energies of the other configurations are calculated
|
||
with the core of the first configuration.
|
||
The first configuration must be spin-unpolarized.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rcutv -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rcutv</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> -1.0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
|
||
Needed (mandatory) only if iswitch = 4
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {nwfts_1 nwfts_2 nwfts_3 nwfts_4 nwfts_5 nwfts_6 nwfts_7 nwfts_8 nwfts_9 nwfts_10 nwfts_11 nwfts_12 nwfts_13 nwfts_14 nwfts_15 nwfts_16 nwfts_17 nwfts_18 nwfts_20 nwfts_19} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nwfts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> number of wavefunctions
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {test_wfs_10 test_wfs_11 test_wfs_12 test_wfs_13 test_wfs_14 test_wfs_15 test_wfs_16 test_wfs_17 test_wfs_18 test_wfs_20 test_wfs_19 test_wfs_1 test_wfs_2 test_wfs_3 test_wfs_4 test_wfs_5 test_wfs_6 test_wfs_7 test_wfs_8 test_wfs_9} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>elts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>See: </em> nls
|
||
</li>
|
||
<br>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>nnts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>See: </em> nns
|
||
</li>
|
||
<br>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>llts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>See: </em> lls
|
||
</li>
|
||
<br>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>octs</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>See: </em> ocs
|
||
</li>
|
||
<br>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>enerts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Status: </em> not used
|
||
</li>
|
||
<br>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>rcutts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Status: </em> not used
|
||
</li>
|
||
<br>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>rcutusts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Status: </em> not used
|
||
</li>
|
||
<br>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>iswts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> spin index (1 or 2, used in lsda case)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>jjts</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> total angular momentum of the state
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
|
||
|
||
|
||
}
|
||
|