scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

- a first version of the INPUT_Q2H.def file 

- slight improvements of INPUT_MATDYN.def and a few typos elsewhere
This commit is contained in:
Tone Kokalj 2021-04-22 16:24:04 +02:00
parent bf8424468c
commit 824b572e91
18 changed files with 2539 additions and 120 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
PHonon/Doc/INPUT_DYNMAT.def
View File

@ -1,4 +1,4 @@
input_description -distribution {Quantum Espresso} -package PWscf -program dynmat.x {
input_description -distribution {Quantum ESPRESSO} -package PHonon -program dynmat.x {
toc {}

174
PHonon/Doc/INPUT_DYNMAT.xml Normal file
View File

@ -0,0 +1,174 @@
<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
<input_description distribution="Quantum Espresso" package="PWscf" program="dynmat.x" >
<toc>
</toc>
<intro>
<b>Purpose of dynmat.x:</b>
- reads a dynamical matrix file produced by the phonon code
- adds the non-analytical part (if Z* and epsilon are read from
file), applies the chosen Acoustic Sum Rule (if q=0)
- diagonalise the dynamical matrix
- calculates IR and Raman cross sections (if Z* and Raman
tensors are read from file, respectively)
- writes the results to files, both for inspection and for
plotting
<b>Structure of the input data:</b>
========================================================================
<b>&amp;INPUT</b>
...specs of namelist variables...
<b>/</b>
</intro>
<namelist name="INPUT" >
<var name="fildyn" type="CHARACTER" >
<info>
input file containing the dynamical matrix
</info>
<default> &apos;matdyn&apos;
</default>
</var>
<dimension name="q" start="1" end="3" type="REAL" >
<info>
calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
</info>
<default> q = (0,0,0)
</default>
</dimension>
<dimension name="amass" start="1" end="ntyp" type="REAL" >
<info>
mass for each atom type
</info>
<default> amass is read from file <ref>fildyn</ref>
</default>
</dimension>
<var name="asr" type="CHARACTER" >
<default> &apos;no&apos;
</default>
<options>
<info>
Indicates the type of Acoustic Sum Rule imposed.
Allowed values:
</info>
<opt val="'no'" >
no Acoustic Sum Rules imposed <b>(default)</b>
</opt>
<opt val="'simple'" >
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the dynamical matrix)
</opt>
<opt val="'crystal'" >
3 translational asr imposed by optimized
correction of the dyn. matrix (projection)
</opt>
<opt val="'one-dim'" >
3 translational asr + 1 rotational asr imposed
by optimized correction of the dyn. mat. (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the Cartesian axis).
</opt>
<opt val="'zero-dim'" >
3 translational asr + 3 rotational asr imposed
by optimized correction of the dyn. mat.
</opt>
<info>
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.). In
these cases the supplementary asr are canceled during
the orthonormalization procedure (see below).
Finally, in all cases except <b>&apos;no&apos;</b> a simple correction
on the effective charges is performed (same as in the
previous implementation).
</info>
</options>
</var>
<var name="axis" type="INTEGER" >
<info>
indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
</info>
<default> 3
</default>
</var>
<var name="lperm" type="LOGICAL" >
<info>
if .true. then calculate Gamma-point mode contributions to
dielectric permittivity tensor
</info>
<default> .false.
</default>
</var>
<var name="lplasma" type="LOGICAL" >
<info>
if .true. then calculate Gamma-point mode effective plasma
frequencies, automatically triggers <ref>lperm</ref> = .true.
</info>
<default> .false.
</default>
</var>
<var name="filout" type="CHARACTER" >
<info>
output file containing phonon frequencies and normalized
phonon displacements (i.e. eigenvectors divided by the
square root of the mass and then normalized; they are
not orthogonal)
</info>
<default> &apos;dynmat.out&apos;
</default>
</var>
<var name="fileig" type="CHARACTER" >
<info>
output file containing phonon frequencies and eigenvectors
of the dynamical matrix (they are orthogonal)
</info>
<default> &apos; &apos;
</default>
</var>
<var name="filmol" type="CHARACTER" >
<info>
as above, in a format suitable for molden
</info>
<default> &apos;dynmat.mold&apos;
</default>
</var>
<var name="filxsf" type="CHARACTER" >
<info>
as above, in axsf format suitable for xcrysden
</info>
<default> &apos;dynmat.axsf&apos;
</default>
</var>
<var name="loto_2d" type="LOGICAL" >
<info>
set to .true. to activate two-dimensional treatment of LO-TO splitting.
</info>
<default> &apos;.false.&apos;
</default>
</var>
<var name="el_ph_nsig" type="INTEGER" >
<info>
The number of double-delta smearing values used in an electron-phonon
coupling calculation.
</info>
</var>
<var name="el_ph_sigma" type="REAL" >
<info>
The spacing of double-delta smearing values used in an electron-phonon
coupling calculation.
</info>
</var>
</namelist>
</input_description>

13
PHonon/Doc/INPUT_MATDYN.def
View File

@ -1,4 +1,4 @@
input_description -distribution {Quantum Espresso} -package PWscf -program matdyn.x {
input_description -distribution {Quantum ESPRESSO} -package PHonon -program matdyn.x {
toc {}
@ -15,12 +15,23 @@ input_description -distribution {Quantum Espresso} -package PWscf -program matdy
in input, the unit cell, lattice vectors, atom types and positions
are read from the force constant file.
@b {Input data format:} [ ] = it depends
@b {Structure of the input data:}
========================================================================
@b &INPUT
...specs of the namelist variables...
@b /
[ X(1) Y(1) Z(1) ityp(1)
...
X(nat) Y(nat) Z(nat) ityp(nat) ]
[ nq
q_x(1) q_y(1) q_x(1) [ nptq(1) ]
...
q_x(nq) q_y(nq) q_x(nq) [ nptq(1) ] ]
}
namelist INPUT {

183
PHonon/Doc/INPUT_MATDYN.html
View File

@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
matdyn.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.7GPU)</span>
matdyn.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 6.7GPU)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -56,23 +56,23 @@
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm11">&amp;INPUT</a></p>
<p><a href="#idm12">&amp;INPUT</a></p>
<blockquote>
<a href="#idm12">flfrc</a> | <a href="#idm16">asr</a> | <a href="#idm26">dos</a> | <a href="#idm32">nk1</a> | <a href="#idm33">nk2</a> | <a href="#idm34">nk3</a> | <a href="#idm37">deltaE</a> | <a href="#idm41">ndos</a> | <a href="#idm43">degauss</a> | <a href="#idm46">fldos</a> | <a href="#idm50">flfrq</a> | <a href="#idm53">flvec</a> | <a href="#idm56">fleig</a> | <a href="#idm59">fldyn</a> | <a href="#idm61">at</a> | <a href="#idm64">l1</a> | <a href="#idm65">l2</a> | <a href="#idm66">l3</a> | <a href="#idm69">ntyp</a> | <a href="#idm72">amass</a> | <a href="#idm75">readtau</a> | <a href="#idm78">fltau</a> | <a href="#idm82">la2F</a> | <a href="#idm85">q_in_band_form</a> | <a href="#idm89">q_in_cryst_coord</a> | <a href="#idm93">eigen_similarity</a> | <a href="#idm97">fd</a> | <a href="#idm100">na_ifc</a> | <a href="#idm104">nosym</a> | <a href="#idm107">loto_2d</a> | <a href="#idm110">loto_disable</a>
<a href="#idm13">flfrc</a> | <a href="#idm17">asr</a> | <a href="#idm27">dos</a> | <a href="#idm33">nk1</a> | <a href="#idm34">nk2</a> | <a href="#idm35">nk3</a> | <a href="#idm38">deltaE</a> | <a href="#idm42">ndos</a> | <a href="#idm44">degauss</a> | <a href="#idm47">fldos</a> | <a href="#idm51">flfrq</a> | <a href="#idm54">flvec</a> | <a href="#idm57">fleig</a> | <a href="#idm60">fldyn</a> | <a href="#idm62">at</a> | <a href="#idm65">l1</a> | <a href="#idm66">l2</a> | <a href="#idm67">l3</a> | <a href="#idm70">ntyp</a> | <a href="#idm73">amass</a> | <a href="#idm76">readtau</a> | <a href="#idm79">fltau</a> | <a href="#idm83">la2F</a> | <a href="#idm86">q_in_band_form</a> | <a href="#idm90">q_in_cryst_coord</a> | <a href="#idm94">eigen_similarity</a> | <a href="#idm98">fd</a> | <a href="#idm101">na_ifc</a> | <a href="#idm105">nosym</a> | <a href="#idm108">loto_2d</a> | <a href="#idm111">loto_disable</a>
</blockquote>
<p><a href="#idm116">AtomicPositionSpecs</a></p>
<p><a href="#idm117">AtomicPositionSpecs</a></p>
<blockquote>
<a href="#idm124">X</a> | <a href="#idm125">Y</a> | <a href="#idm126">Z</a> | <a href="#idm127">ityp</a>
<a href="#idm125">X</a> | <a href="#idm126">Y</a> | <a href="#idm127">Z</a> | <a href="#idm128">ityp</a>
</blockquote>
<p><a href="#idm131">qPointsSpecs</a></p>
<p><a href="#idm132">qPointsSpecs</a></p>
<blockquote>
<a href="#idm137">nq</a> | <a href="#idm145">q_x</a> | <a href="#idm146">q_y</a> | <a href="#idm147">q_z</a> | <a href="#idm148">nptq</a>
<a href="#idm138">nq</a> | <a href="#idm146">q_x</a> | <a href="#idm147">q_y</a> | <a href="#idm148">q_z</a> | <a href="#idm149">nptq</a>
</blockquote>
<p><a href="#idm156">qPointsSpecs</a></p>
<p><a href="#idm157">qPointsSpecs</a></p>
<blockquote>
<a href="#idm159">nq</a> | <a href="#idm168">q_x</a> | <a href="#idm169">q_y</a> | <a href="#idm170">q_z</a>
<a href="#idm160">nq</a> | <a href="#idm169">q_x</a> | <a href="#idm170">q_y</a> | <a href="#idm171">q_z</a>
</blockquote>
<p><a href="#idm171">Notes</a></p>
<p><a href="#idm172">Notes</a></p>
</blockquote>
</blockquote>
<blockquote>
@ -90,19 +90,30 @@ approximation calculation. If supercell data are not specified
in input, the unit cell, lattice vectors, atom types and positions
are read from the force constant file.
<b>Input data format:</b> [ ] = it depends
<b>Structure of the input data:</b>
========================================================================
<b>&amp;INPUT</b>
...specs of the namelist variables...
<b>/</b>
[ X(1) Y(1) Z(1) ityp(1)
...
X(nat) Y(nat) Z(nat) ityp(nat) ]
[ nq
q_x(1) q_y(1) q_x(1) [ nptq(1) ]
...
q_x(nq) q_y(nq) q_x(nq) [ nptq(1) ] ]
</pre></blockquote>
</blockquote>
<a name="idm11"></a><a name="INPUT"></a><table border="0" width="100%" style="margin-bottom: 20;">
<a name="idm12"></a><a name="INPUT"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>INPUT</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm12"></a><a name="flfrc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm13"></a><a name="flfrc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">flfrc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -115,7 +126,7 @@ format). No default value: must be specified.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm16"></a><a name="asr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm17"></a><a name="asr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">asr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -179,7 +190,7 @@ during the orthonormalization procedure (see below).
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm26"></a><a name="dos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm27"></a><a name="dos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dos</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -197,7 +208,7 @@ supplied in input (default)
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm32"></a><a name="nk1"></a>nk1, <a name="idm33"></a><a name="nk2"></a>nk2, <a name="idm34"></a><a name="nk3"></a>nk3</th>
<a name="idm33"></a><a name="nk1"></a>nk1, <a name="idm34"></a><a name="nk2"></a>nk2, <a name="idm35"></a><a name="nk3"></a>nk3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
@ -206,7 +217,7 @@ uniform q-point grid for DOS calculation (includes q=0)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm37"></a><a name="deltaE"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm38"></a><a name="deltaE"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">deltaE</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -218,7 +229,7 @@ below, is not specified)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm41"></a><a name="ndos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm42"></a><a name="ndos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ndos</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -229,7 +240,7 @@ number of energy steps for DOS calculations
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm43"></a><a name="degauss"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm44"></a><a name="degauss"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">degauss</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -241,7 +252,7 @@ Default: 0 - meaning use tetrahedra
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm46"></a><a name="fldos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm47"></a><a name="fldos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fldos</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -253,7 +264,7 @@ and is normalised to 3*nat, i.e. the number of phonons
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm50"></a><a name="flfrq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm51"></a><a name="flfrq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">flfrq</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -263,7 +274,7 @@ output file for frequencies (default: <tt>'matdyn.freq')</tt>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm53"></a><a name="flvec"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm54"></a><a name="flvec"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">flvec</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -276,7 +287,7 @@ then normalized. As such they are not orthogonal.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm56"></a><a name="fleig"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm57"></a><a name="fleig"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fleig</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -288,7 +299,7 @@ matrix. They are orthogonal.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm59"></a><a name="fldyn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm60"></a><a name="fldyn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fldyn</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -298,7 +309,7 @@ output file for dynamical matrix (default: ' ' i.e. not written)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm61"></a><a name="at"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm62"></a><a name="at"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">at(i,j), (i,j) = (1,1) ... (3,3)
</th>
@ -313,7 +324,7 @@ original lattice (default: use original cell)
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm64"></a><a name="l1"></a>l1, <a name="idm65"></a><a name="l2"></a>l2, <a name="idm66"></a><a name="l3"></a>l3</th>
<a name="idm65"></a><a name="l1"></a>l1, <a name="idm66"></a><a name="l2"></a>l2, <a name="idm67"></a><a name="l3"></a>l3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
@ -322,7 +333,7 @@ l1, l2, l3 respectively (default: 1, ignored if <a href="#at">at</a> specified)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm69"></a><a name="ntyp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm70"></a><a name="ntyp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -333,7 +344,7 @@ number of atom types in the supercell
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm72"></a><a name="amass"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm73"></a><a name="amass"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">amass(i), i=1,ntyp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -344,7 +355,7 @@ masses of atoms in the supercell (a.m.u.), one per atom type
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm75"></a><a name="readtau"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm76"></a><a name="readtau"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">readtau</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -355,7 +366,7 @@ read atomic positions of the supercell from input
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm78"></a><a name="fltau"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm79"></a><a name="fltau"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fltau</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -366,7 +377,7 @@ write atomic positions of the supercell to file <tt>fltau</tt>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm82"></a><a name="la2F"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm83"></a><a name="la2F"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">la2F</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -376,7 +387,7 @@ if <b>.true.</b> interpolates also the el-ph coefficients
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm85"></a><a name="q_in_band_form"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm86"></a><a name="q_in_band_form"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">q_in_band_form</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -388,7 +399,7 @@ are given. See below. (default: <tt>.false.).</tt>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm89"></a><a name="q_in_cryst_coord"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm90"></a><a name="q_in_cryst_coord"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">q_in_cryst_coord</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -399,7 +410,7 @@ coordinates (default: <tt>.false.)</tt>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm93"></a><a name="eigen_similarity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm94"></a><a name="eigen_similarity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eigen_similarity</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -413,7 +424,7 @@ analysis of the modes.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm97"></a><a name="fd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm98"></a><a name="fd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fd</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -423,7 +434,7 @@ if <b>.true.</b> the ifc come from the finite displacement calculation
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm100"></a><a name="na_ifc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm101"></a><a name="na_ifc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">na_ifc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -435,7 +446,7 @@ constants if finite displacement method is used (as in Wang et al.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm104"></a><a name="nosym"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm105"></a><a name="nosym"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nosym</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -445,7 +456,7 @@ if <b>.true.,</b> no symmetry and no time reversal are imposed
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm107"></a><a name="loto_2d"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm108"></a><a name="loto_2d"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">loto_2d</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -455,7 +466,7 @@ set to <b>.true.</b> to activate two-dimensional treatment of LO-TO splitting
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm110"></a><a name="loto_disable"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm111"></a><a name="loto_disable"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">loto_disable</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -470,7 +481,7 @@ if <b>.true.</b> do not apply LO-TO splitting for q=0
</table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>readtau == .true.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<a name="idm116"></a><a name="AtomicPositionSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<a name="idm117"></a><a name="AtomicPositionSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">AtomicPositionSpecs</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
@ -480,25 +491,25 @@ if (<a href="#readtau">readtau</a>) atomic positions must be specified as follow
</b></p>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<a name="idm120"></a><table>
<a name="idm121"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm124">X(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm125">Y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm126">Z(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm127">ityp(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm125">X(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm126">Y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm127">Z(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm128">ityp(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm124">X(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm125">Y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm126">Z(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm127">ityp(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm125">X(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm126">Y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm127">Z(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm128">ityp(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm124">X(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm125">Y(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm126">Z(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm127">ityp(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm125">X(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm126">Y(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm127">Z(nat)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm128">ityp(nat)</a></i> </td>
</tr>
</table>
</div></blockquote>
@ -509,7 +520,7 @@ if (<a href="#readtau">readtau</a>) atomic positions must be specified as follow
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="X"><a name="idm124">X</a></a>, <a name="Y"><a name="idm125">Y</a></a>, <a name="Z"><a name="idm126">Z</a></a>
<a name="X"><a name="idm125">X</a></a>, <a name="Y"><a name="idm126">Y</a></a>, <a name="Z"><a name="idm127">Z</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
@ -520,7 +531,7 @@ X, Y, Z atomic positions
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="ityp"><a name="idm127">ityp</a></a></th>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="ityp"><a name="idm128">ityp</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
@ -536,7 +547,7 @@ index of the atomic type
</td></tr></table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>q_in_band_form == .true .and. dos == .false.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<a name="idm131"></a><a name="qPointsSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<a name="idm132"></a><a name="qPointsSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">qPointsSpecs</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
@ -546,25 +557,25 @@ if (<a href="#q_in_band_form">q_in_band_form</a> .and. .not.<a href="#dos">dos</
</b></p>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm137">nq</a></i>  <br><a name="idm139"></a><table>
<i><a href="#idm138">nq</a></i>  <br><a name="idm140"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm145">q_x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm146">q_y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm147">q_z(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm148">nptq(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm146">q_x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm147">q_y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm148">q_z(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm149">nptq(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm145">q_x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm146">q_y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm147">q_z(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm148">nptq(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm146">q_x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm147">q_y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm148">q_z(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm149">nptq(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm145">q_x(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm146">q_y(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm147">q_z(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm148">nptq(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm146">q_x(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm147">q_y(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm148">q_z(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm149">nptq(nq)</a></i> </td>
</tr>
</table>
</div></blockquote>
@ -572,7 +583,7 @@ if (<a href="#q_in_band_form">q_in_band_form</a> .and. .not.<a href="#dos">dos</
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm137"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm138"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nq</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -585,7 +596,7 @@ number of q points
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="q_x"><a name="idm145">q_x</a></a>, <a name="q_y"><a name="idm146">q_y</a></a>, <a name="q_z"><a name="idm147">q_z</a></a>
<a name="q_x"><a name="idm146">q_x</a></a>, <a name="q_y"><a name="idm147">q_y</a></a>, <a name="q_z"><a name="idm148">q_z</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
@ -596,7 +607,7 @@ coordinates of the Q point
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="nptq"><a name="idm148">nptq</a></a></th>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="nptq"><a name="idm149">nptq</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
@ -618,29 +629,29 @@ coordinates, 2pi/<i>a</i> units (<i>a</i> = lattice parameters)
<p><b>
if (.not. <a href="#dos">dos</a>) q-points must be specified as follows:
</b></p>
<a name="idm156"></a><a name="qPointsSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<a name="idm157"></a><a name="qPointsSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">qPointsSpecs</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm159">nq</a></i>  <br><a name="idm161"></a><table>
<i><a href="#idm160">nq</a></i>  <br><a name="idm162"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm168">q_x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm169">q_y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">q_z(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm169">q_x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">q_y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm171">q_z(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm168">q_x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm169">q_y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">q_z(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm169">q_x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">q_y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm171">q_z(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm168">q_x(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm169">q_y(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">q_z(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm169">q_x(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">q_y(nq)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm171">q_z(nq)</a></i> </td>
</tr>
</table>
</div></blockquote>
@ -648,7 +659,7 @@ if (.not. <a href="#dos">dos</a>) q-points must be specified as follows:
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm159"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm160"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nq</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -661,7 +672,7 @@ number of q points
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="q_x"><a name="idm168">q_x</a></a>, <a name="q_y"><a name="idm169">q_y</a></a>, <a name="q_z"><a name="idm170">q_z</a></a>
<a name="q_x"><a name="idm169">q_x</a></a>, <a name="q_y"><a name="idm170">q_y</a></a>, <a name="q_z"><a name="idm171">q_z</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
@ -677,7 +688,7 @@ q-points in cartesian coordinates, 2pi/<i>a</i> units (<i>a</i> = lattice parame
</td></tr></table></blockquote>
</td></tr></table>
<blockquote>
<a name="idm171"><h3>Notes</h3></a>
<a name="idm172"><h3>Notes</h3></a>
<blockquote><pre>
If q = 0, the direction qhat (q=&gt;0) for the non-analytic part
is extracted from the sequence of q-points as follows:
@ -693,7 +704,7 @@ if you want to have q = 0 results for two different directions
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Wed Apr 21 10:57:43 CEST 2021.
This file has been created by helpdoc utility on Thu Apr 22 16:16:32 CEST 2021.
</small>
</body>
</html>

15
PHonon/Doc/INPUT_MATDYN.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: matdyn.x / PWscf / Quantum Espresso (version: 6.7GPU)
Program: matdyn.x / PHonon / Quantum ESPRESSO (version: 6.7GPU)
------------------------------------------------------------------------
@ -19,6 +19,8 @@ approximation calculation. If supercell data are not specified
in input, the unit cell, lattice vectors, atom types and positions
are read from the force constant file.
Input data format: [ ] = it depends
Structure of the input data:
========================================================================
@ -26,6 +28,15 @@ Structure of the input data:
...specs of the namelist variables...
/
[ X(1) Y(1) Z(1) ityp(1)
...
X(nat) Y(nat) Z(nat) ityp(nat) ]
[ nq
q_x(1) q_y(1) q_x(1) [ nptq(1) ]
...
q_x(nq) q_y(nq) q_x(nq) [ nptq(1) ] ]
========================================================================
@ -454,4 +465,4 @@ ________________________________________________________________________
if you want to have q = 0 results for two different directions
This file has been created by helpdoc utility on Wed Apr 21 10:57:43 CEST 2021
This file has been created by helpdoc utility on Thu Apr 22 16:16:32 CEST 2021

394
PHonon/Doc/INPUT_MATDYN.xml Normal file
View File

@ -0,0 +1,394 @@
<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
<input_description distribution="Quantum ESPRESSO" package="PHonon" program="matdyn.x" >
<toc>
</toc>
<intro>
<b>Purpose of matdyn.x:</b>
This program calculates the phonon frequencies for a list of generic
<i>q</i> vectors starting from the interatomic force constants generated
from the dynamical matrices as written by DFPT phonon code through
the companion program <b>q2r.x</b>
<b>matdyn.x</b> can generate a supercell of the original cell for mass
approximation calculation. If supercell data are not specified
in input, the unit cell, lattice vectors, atom types and positions
are read from the force constant file.
<b>Input data format:</b> [ ] = it depends
<b>Structure of the input data:</b>
========================================================================
<b>&amp;INPUT</b>
...specs of the namelist variables...
<b>/</b>
[ X(1) Y(1) Z(1) ityp(1)
...
X(nat) Y(nat) Z(nat) ityp(nat) ]
[ nq
q_x(1) q_y(1) q_x(1) [ nptq(1) ]
...
q_x(nq) q_y(nq) q_x(nq) [ nptq(1) ] ]
</intro>
<namelist name="INPUT" >
<var name="flfrc" type="CHARACTER" >
<info>
File produced by <b>q2r</b> containing force constants (needed)
It is the same as in the input of <b>q2r.x</b> (+ the .xml extension
if the dynamical matrices produced by ph.x were in xml
format). No default value: must be specified.
</info>
</var>
<var name="asr" type="CHARACTER" >
<default> &apos;no&apos;
</default>
<options>
<info>
Indicates the type of Acoustic Sum Rule imposed.
Allowed values:
</info>
<opt val="'no'" >
no Acoustic Sum Rules imposed (default)
</opt>
<opt val="'simple'" >
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the force constants matrix)
</opt>
<opt val="'crystal'" >
3 translational asr imposed by optimized
correction of the force constants (projection)
</opt>
<opt val="'one-dim'" >
3 translational asr + 1 rotational asr imposed
by optimized correction of the dyn. mat. (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the Cartesian axis).
</opt>
<opt val="'zero-dim'" >
3 translational asr + 3 rotational asr imposed
by optimized correction of the dyn. mat.
</opt>
<info>
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.).
In these cases the supplementary asr are cancelled
during the orthonormalization procedure (see below).
</info>
</options>
</var>
<var name="dos" type="LOGICAL" >
<info>
if <b>.true.</b> calculate phonon Density of States (DOS)
using tetrahedra and a uniform q-point grid (see below)
<b>NB:</b> may not work properly in noncubic materials
if <b>.false.</b> calculate phonon bands from the list of q-points
supplied in input (default)
</info>
</var>
<vargroup type="INTEGER" >
<var name="nk1" >
</var>
<var name="nk2" >
</var>
<var name="nk3" >
</var>
<info>
uniform q-point grid for DOS calculation (includes q=0)
(must be specified if <ref>dos</ref> = .true., ignored otherwise)
</info>
</vargroup>
<var name="deltaE" type="REAL" >
<info>
energy step, in cm<sup>-1,</sup> for DOS calculation: from min
to max phonon energy (default: 1 cm<sup>-1</sup> if ndos, see
below, is not specified)
</info>
</var>
<var name="ndos" type="INTEGER" >
<info>
number of energy steps for DOS calculations
(default: calculated from deltaE if not specified)
</info>
</var>
<var name="degauss" type="REAL" >
<info>
DOS broadening in cm<sup>-1</sup>
Default: 0 - meaning use tetrahedra
</info>
</var>
<var name="fldos" type="CHARACTER" >
<info>
output file for dos (default: <tt>&apos;matdyn.dos&apos;)</tt>
the dos is in states/cm<sup>-1</sup> plotted vs omega in cm(-1)
and is normalised to 3*nat, i.e. the number of phonons
</info>
</var>
<var name="flfrq" type="CHARACTER" >
<info>
output file for frequencies (default: <tt>&apos;matdyn.freq&apos;)</tt>
</info>
</var>
<var name="flvec" type="CHARACTER" >
<info>
output file for normalized phonon displacements
(default: <tt>&apos;matdyn.modes&apos;).</tt> The normalized phonon displacements
are the eigenvectors divided by the square root of the mass,
then normalized. As such they are not orthogonal.
</info>
</var>
<var name="fleig" type="CHARACTER" >
<info>
output file for phonon eigenvectors (default: <tt>&apos;matdyn.eig&apos;)</tt>
The phonon eigenvectors are the eigenvectors of the dynamical
matrix. They are orthogonal.
</info>
</var>
<var name="fldyn" type="CHARACTER" >
<info>
output file for dynamical matrix (default: &apos; &apos; i.e. not written)
</info>
</var>
<multidimension name="at" indexes="i,j" start="1,1" end="3,3" type="REAL" >
<info>
supercell lattice vectors - must form a superlattice of the
original lattice (default: use original cell)
</info>
</multidimension>
<vargroup type="INTEGER" >
<var name="l1" >
</var>
<var name="l2" >
</var>
<var name="l3" >
</var>
<info>
supercell lattice vectors are original cell vectors times
l1, l2, l3 respectively (default: 1, ignored if <ref>at</ref> specified)
</info>
</vargroup>
<var name="ntyp" type="INTEGER" >
<info>
number of atom types in the supercell
(default: <ref>ntyp</ref> of the original cell)
</info>
</var>
<dimension name="amass" start="1" end="ntyp" type="REAL" >
<info>
masses of atoms in the supercell (a.m.u.), one per atom type
(default: use masses read from file <tt>flfrc)</tt>
</info>
</dimension>
<var name="readtau" type="LOGICAL" >
<info>
read atomic positions of the supercell from input
(used to specify different masses) (default: <tt>.false.)</tt>
</info>
</var>
<var name="fltau" type="CHARACTER" >
<info>
write atomic positions of the supercell to file <tt>fltau</tt>
(default: <ref>fltau</ref> = &apos; &apos;, do not write)
</info>
</var>
<var name="la2F" type="LOGICAL" >
<info>
if <b>.true.</b> interpolates also the el-ph coefficients
</info>
</var>
<var name="q_in_band_form" type="LOGICAL" >
<info>
if <b>.true.</b> the q points are given in band form:
only the first and last point of one or more lines
are given. See below. (default: <tt>.false.).</tt>
</info>
</var>
<var name="q_in_cryst_coord" type="LOGICAL" >
<info>
if <b>.true.</b> input q points are in crystalline
coordinates (default: <tt>.false.)</tt>
</info>
</var>
<var name="eigen_similarity" type="LOGICAL" >
<info>
use similarity of the displacements to order
frequencies (default: <tt>.false.)</tt>
<b>NB:</b> You cannot use this option with the symmetry
analysis of the modes.
</info>
</var>
<var name="fd" type="LOGICAL" >
<info>
if <b>.true.</b> the ifc come from the finite displacement calculation
</info>
</var>
<var name="na_ifc" type="LOGICAL" >
<info>
add non analitic contributions to the interatomic force
constants if finite displacement method is used (as in Wang et al.
<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.224303">PRB 85, 224303 (2012)</a>) [to be used in conjunction with <b>fd.x]</b>
</info>
</var>
<var name="nosym" type="LOGICAL" >
<info>
if <b>.true.,</b> no symmetry and no time reversal are imposed
</info>
</var>
<var name="loto_2d" type="LOGICAL" >
<info>
set to <b>.true.</b> to activate two-dimensional treatment of LO-TO splitting
</info>
</var>
<var name="loto_disable" type="LOGICAL" >
<info>
if <b>.true.</b> do not apply LO-TO splitting for q=0
(default: <tt>.false.)</tt>
</info>
</var>
</namelist>
<choose>
<when test="readtau == .true." >
<card name="AtomicPositionSpecs" nameless="1" >
<label>
if (<ref>readtau</ref>) atomic positions must be specified as follows:
</label>
<syntax>
<table name="atomic_coordinates" >
<rows start="1" end="nat" >
<colgroup type="REAL" >
<info>
X, Y, Z atomic positions
</info>
<col name="X" >
</col>
<col name="Y" >
</col>
<col name="Z" >
</col>
</colgroup>
<col name="ityp" type="INTEGER" >
<info>
index of the atomic type
</info>
</col>
</rows>
</table>
</syntax>
</card>
</when>
</choose>
<choose>
<when test="q_in_band_form == .true .and. dos == .false." >
<card name="qPointsSpecs" nameless="1" >
<label>
if (<ref>q_in_band_form</ref> .and. .not.<ref>dos</ref>) q-points must be specified as follows:
</label>
<syntax>
<line>
<var name="nq" type="INTEGER" >
<info>
number of q points
</info>
</var>
</line>
<table name="qPoints1" >
<info>
The format of the q-points specification is:
(q(i,n),i=1,3), nptq
<tt>nptq</tt> is the number of points between this point
and the next. These points are automatically
generated. the q points are given in Cartesian
coordinates, 2pi/a units (a = lattice parameters)
</info>
<rows start="1" end="nq" >
<colgroup type="REAL" >
<info>
coordinates of the Q point
</info>
<col name="q_x" >
</col>
<col name="q_y" >
</col>
<col name="q_z" >
</col>
</colgroup>
<col name="nptq" type="INTEGER" >
<info>
The number of points between this point and the next.
<ref>nptq</ref> is the number of points between this point
and the next. These points are automatically
generated. the q points are given in Cartesian
coordinates, 2pi/<i>a</i> units (<i>a</i> = lattice parameters)
</info>
</col>
</rows>
</table>
</syntax>
</card>
</when>
<elsewhen test="dos == .false." >
<label>
if (.not. <ref>dos</ref>) q-points must be specified as follows:
</label>
<card name="qPointsSpecs" nameless="1" >
<syntax>
<line>
<var name="nq" type="INTEGER" >
<info>
number of q points
</info>
</var>
</line>
<table name="qPoints2" >
<info>
The format of the q-points specification is:
((q(i,n),i=1,3), n=1,nq)
</info>
<rows start="1" end="nq" >
<colgroup type="REAL" >
<info>
q-points in cartesian coordinates, 2pi/<i>a</i> units (<i>a</i> = lattice parameters)
</info>
<col name="q_x" >
</col>
<col name="q_y" >
</col>
<col name="q_z" >
</col>
</colgroup>
</rows>
</table>
</syntax>
</card>
</elsewhen>
</choose>
<section title="Notes" >
<text>
If q = 0, the direction qhat (q=&gt;0) for the non-analytic part
is extracted from the sequence of q-points as follows:
qhat = q(n) - q(n-1) or qhat = q(n) - q(n+1)
depending on which one is available and nonzero.
For low-symmetry crystals, specify twice q = 0 in the list
if you want to have q = 0 results for two different directions
</text>
</section>
</input_description>

2
PHonon/Doc/INPUT_PH.def
View File

@ -1,4 +1,4 @@
input_description -distribution {Quantum Espresso} -package PWscf -program ph.x {
input_description -distribution {Quantum ESPRESSO} -package PHonon -program ph.x {
toc {}

875
PHonon/Doc/INPUT_PH.xml Normal file
View File

@ -0,0 +1,875 @@
<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
<input_description distribution="Quantum Espresso" package="PWscf" program="ph.x" >
<toc>
</toc>
<intro>
<b>Input data format:</b> { } = optional, [ ] = it depends, # = comment
<b>Structure of the input data:</b>
===============================================================================
title_line
<b>&amp;INPUTPH</b>
...
<b>/</b>
[ xq(1) xq(2) xq(3) ] <i># if <ref>ldisp</ref> != .true. and <ref>qplot</ref> != .true.</i>
[ nqs <i># if <ref>qplot</ref> == .true. </i>
xq(1,i) xq(2,i) xq(3,1) nq(1)
...
xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs) ]
[ atom(1) atom(2) ... atom(nat_todo) ] <i># if <ref>nat_todo</ref> was specified</i>
</intro>
<linecard>
<var name="title_line" type="CHARACTER" >
<info>
Title of the job, i.e., a line that is reprinted on output.
</info>
</var>
</linecard>
<namelist name="INPUTPH" >
<dimension name="amass" start="1" end="ntyp" type="REAL" >
<default> 0.0
</default>
<info>
Atomic mass [amu] of each atomic type.
If not specified, masses are read from data file.
</info>
</dimension>
<var name="outdir" type="CHARACTER" >
<default>
value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
<br/> current directory (&apos;./&apos;) otherwise
</default>
<info>
Directory containing input, output, and scratch files;
must be the same as specified in the calculation of
the unperturbed system.
</info>
</var>
<var name="prefix" type="CHARACTER" >
<default> &apos;pwscf&apos;
</default>
<info>
Prepended to input/output filenames; must be the same
used in the calculation of unperturbed system.
</info>
</var>
<var name="niter_ph" type="INTEGER" >
<default> maxter=100
</default>
<info>
Maximum number of iterations in a scf step. If you want
more than 100, edit variable &quot;maxter&quot; in PH/phcom.f90
</info>
</var>
<var name="tr2_ph" type="REAL" >
<default> 1e-12
</default>
<info> Threshold for self-consistency.
</info>
</var>
<var name="alpha_mix(niter)" type="REAL" >
<default> alpha_mix(1)=0.7
</default>
<info>
Mixing factor (for each iteration) for updating
the scf potential:
vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
</info>
</var>
<var name="nmix_ph" type="INTEGER" >
<default> 4
</default>
<info> Number of iterations used in potential mixing.
</info>
</var>
<var name="verbosity" type="CHARACTER" >
<default> &apos;default&apos;
</default>
<options>
<info> Options are:
</info>
<opt val="'debug', 'high', 'medium'" > verbose output
</opt>
<opt val="'low', 'default', 'minimal'" > short output
</opt>
</options>
</var>
<var name="reduce_io" type="LOGICAL" >
<default> .false.
</default>
<info> Reduce I/O to the strict minimum.
</info>
</var>
<var name="max_seconds" type="REAL" >
<default> 1.d7
</default>
<info> Maximum allowed run time before the job stops smoothly.
</info>
</var>
<var name="fildyn" type="CHARACTER" >
<default> &apos;matdyn&apos;
</default>
<info> File where the dynamical matrix is written.
</info>
</var>
<var name="fildrho" type="CHARACTER" >
<default> &apos; &apos;
</default>
<info>
File where the charge density responses are written. Note that the file
will actually be saved as <b>${outdir}/_ph0/${prefix}.${fildrho}1</b>
where <b>${outdir},</b> <b>${prefix}</b> and <b>${fildrho}</b> are the values of the
corresponding input variables
</info>
</var>
<var name="fildvscf" type="CHARACTER" >
<default> &apos; &apos;
</default>
<info>
File where the the potential variation is written
(for later use in electron-phonon calculation, see also fildrho).
</info>
</var>
<var name="epsil" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. in a q=0 calculation for a non metal the
macroscopic dielectric constant of the system is
computed. Do not set <ref>epsil</ref> to .true. if you have a
metallic system or q/=0: the code will complain and stop.
Note: the input value of <ref>epsil</ref> will be ignored if <ref>ldisp</ref>=.true.
(the code will automatically set <ref>epsil</ref> to .false. for metals,
to .true. for insulators: see routine PHonon/PH/prepare_q.f90).
</info>
</var>
<var name="lrpa" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. the dielectric constant is calculated at the
RPA level with DV_xc=0.
</info>
</var>
<var name="lnoloc" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. the dielectric constant is calculated without
local fields, i.e. by setting DV_H=0 and DV_xc=0.
</info>
</var>
<var name="trans" type="LOGICAL" >
<default> .true.
</default>
<info>
If .true. the phonons are computed.
If <ref>trans</ref> .and. <ref>epsil</ref> are .true. effective charges are
calculated.
</info>
</var>
<var name="lraman" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. calculate non-resonant Raman coefficients
using second-order response as in:
M. Lazzeri and F. Mauri, <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.90.036401">PRL 90, 036401 (2003)</a>.
</info>
</var>
<group>
<label> Optional variables for Raman:
</label>
<var name="eth_rps" type="REAL" >
<default> 1.0d-9
</default>
<info> Threshold for calculation of Pc R |psi&gt;.
</info>
</var>
<var name="eth_ns" type="REAL" >
<default> 1.0e-12
</default>
<info> Threshold for non-scf wavefunction calculation.
</info>
</var>
<var name="dek" type="REAL" >
<default> 1.0e-3
</default>
<info> Delta_xk used for wavefunction derivation wrt k.
</info>
</var>
</group>
<var name="recover" type="LOGICAL" >
<default> .false.
</default>
<info> If .true. restart from an interrupted run.
</info>
</var>
<var name="low_directory_check" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. search in the phsave directory only the
quantities requested in input.
</info>
</var>
<var name="only_init" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. only the bands and other initialization quantities are calculated.
(used for GRID parallelization)
</info>
</var>
<var name="qplot" type="LOGICAL" >
<default> .false.
</default>
<info> If .true. a list of q points is read from input.
</info>
</var>
<var name="q2d" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. three q points and relative weights are
read from input. The three q points define the rectangle
q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
0&lt; l,m &lt; 1. The weights are integer and those of points two
and three are the number of points in the two directions.
</info>
</var>
<var name="q_in_band_form" type="LOGICAL" >
<default> .false.
</default>
<info>
This flag is used only when qplot is .true. and q2d is
.false.. When .true. each couple of q points q(:,i+1) and
q(:,i) define the line from q(:,i) to q(:,i+1) and nq
points are generated along that line. nq is the weigth of
q(:,i). When .false. only the list of q points given as
input is calculated. The weights are not used.
</info>
</var>
<var name="electron_phonon" type="CHARACTER" >
<default> &apos; &apos;
</default>
<options>
<info>
Options are:
</info>
<opt val="'simple'" >
Electron-phonon lambda coefficients are computed
for a given q and a grid of k-points specified by
the variables nk1, nk2, nk3, k1, k2, k3.
</opt>
<opt val="'interpolated'" >
Electron-phonon is calculated by interpolation
over the Brillouin Zone as in M. Wierzbowska, et
al. <a href="https://arxiv.org/abs/cond-mat/0504077">arXiv:cond-mat/0504077</a>
</opt>
<opt val="'lambda_tetra'" >
The electron-phonon coefficient \lambda_{q \nu}
is calculated with the optimized tetrahedron method.
</opt>
<opt val="'gamma_tetra'" >
The phonon linewidth \gamma_{q \nu} is calculated
from the electron-phonon interactions
using the optimized tetrahedron method.
</opt>
<opt val="'epa'" >
Electron-phonon coupling matrix elements are written
to file prefix.epa.k for further processing by program
epa.x which implements electron-phonon averaged (EPA)
approximation as described in G. Samsonidze &amp; B. Kozinsky,
Adv. Energy Mater. 2018, 1800246 <a href="http://dx.doi.org/10.1002/aenm.201800246">doi:10.1002/aenm.201800246</a>
<a href="https://arxiv.org/abs/1511.08115">arXiv:1511.08115</a>
</opt>
<opt val="'ahc'" >
Quantities required for the calculation of phonon-induced
electron self-energy are computed and written to the directory
<ref>ahc_dir</ref>. The output files can be read by postahc.x for
the calculation of electron self-energy.
Available for both metals and insulators.
<ref>trans</ref>=.false. is required.
</opt>
<info>
For metals only, requires gaussian smearing (except for &apos;ahc&apos;).
If <ref>trans</ref>=.true., the lambdas are calculated in the same
run, using the same k-point grid for phonons and lambdas.
If <ref>trans</ref>=.false., the lambdas are calculated using
previously saved DeltaVscf in <ref>fildvscf</ref>, previously saved
dynamical matrix, and the present punch file. This allows
the use of a different (larger) k-point grid.
</info>
</options>
</var>
<var name="el_ph_nsigma" type="INTEGER" >
<default> 10
</default>
<info>
The number of double-delta smearing values used in an
electron-phonon coupling calculation.
</info>
</var>
<var name="el_ph_sigma" type="REAL" >
<default> 0.02
</default>
<info>
The spacing between double-delta smearing values used in
an electron-phonon coupling calculation.
</info>
</var>
<group>
<label> Variables for <ref>electron_phonon</ref> = &apos;ahc&apos;:
</label>
<var name="ahc_dir" type="CHARACTER" >
<default> outdir // &apos;ahc_dir/&apos;
</default>
<info>
Directory where the output binary files are written.
</info>
</var>
<var name="ahc_nbnd" type="INTEGER" >
<status> REQUIRED
</status>
<info>
Number of bands for which the electron self-energy is to be computed.
</info>
</var>
<var name="ahc_nbndskip" type="INTEGER" >
<default> 0
</default>
<info>
Number of bands to exclude when computing the self-energy. Self-energy
is computed for bands with indices from <ref>ahc_nbndskip</ref>+1 to
<ref>ahc_nbndskip</ref>+<ref>ahc_nbnd</ref>. <ref>ahc_nbndskip</ref>+<ref>ahc_nbnd</ref> cannot
exceed nbnd of the preceding SCF or NSCF calculation.
</info>
</var>
<var name="skip_upperfan" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true., skip calculation of the upper Fan self-energy, which
involves solving the Sternheimer equation.
</info>
</var>
</group>
<var name="lshift_q" type="LOGICAL" >
<default> .false.
</default>
<info>
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.
</info>
</var>
<var name="zeu" type="LOGICAL" >
<default> zeu=<ref>epsil</ref>
</default>
<info>
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the dielectric
response. This is the default algorithm. If <ref>epsil</ref>=.true.
and <ref>zeu</ref>=.false. only the dielectric tensor is calculated.
</info>
</var>
<var name="zue" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the phonon
density responses. This is an alternative algorithm,
different from the default one (if <ref>trans</ref> .and. <ref>epsil</ref> )
The results should be the same within numerical noise.
</info>
</var>
<var name="elop" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. calculate electro-optic tensor.
</info>
</var>
<var name="fpol" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. calculate dynamic polarizabilities
Requires <ref>epsil</ref>=.true. ( experimental stage:
see example09 for calculation of methane ).
</info>
</var>
<var name="ldisp" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. the run calculates phonons for a grid of
q-points specified by <ref>nq1</ref>, <ref>nq2</ref>, <ref>nq3</ref> - for direct
calculation of the entire phonon dispersion.
</info>
</var>
<var name="nogg" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. disable the &quot;gamma_gamma&quot; trick used to speed
up calculations at q=0 (phonon wavevector) if the sum over
the Brillouin Zone includes k=0 only. The gamma_gamma
trick exploits symmetry and acoustic sum rule to reduce
the number of linear response calculations to the strict
minimum, as it is done in code phcg.x.
</info>
</var>
<var name="asr" type="LOGICAL" >
<default> .false.
</default>
<info>
Apply Acoustic Sum Rule to dynamical matrix, effective charges
Works only in conjunction with &quot;gamma_gamma&quot; tricks (see above)
</info>
</var>
<var name="ldiag" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. forces the diagonalization of the dynamical
matrix also when only a part of the dynamical matrix
has been calculated. It is used together with <ref>start_irr</ref>
and <ref>last_irr</ref>. If all modes corresponding to a
given irreducible representation have been calculated,
the phonon frequencies of that representation are
correct. The others are zero or wrong. Use with care.
</info>
</var>
<var name="lqdir" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. ph.x creates inside outdir a separate subdirectory
for each q vector. The flag is set to .true. when <ref>ldisp</ref>=.true.
and <ref>fildvscf</ref> /= &apos; &apos; or when an electron-phonon
calculation is performed. The induced potential is saved
separately for each q inside the subdirectories.
</info>
</var>
<var name="search_sym" type="LOGICAL" >
<default> .true.
</default>
<info>
Set it to .false. if you want to disable the mode
symmetry analysis.
</info>
</var>
<vargroup type="INTEGER" >
<var name="nq1" >
</var>
<var name="nq2" >
</var>
<var name="nq3" >
</var>
<default> 0,0,0
</default>
<info>
Parameters of the Monkhorst-Pack grid (no offset) used
when <ref>ldisp</ref>=.true. Same meaning as for nk1, nk2, nk3
in the input of pw.x.
</info>
</vargroup>
<vargroup type="INTEGER" >
<var name="nk1" >
</var>
<var name="nk2" >
</var>
<var name="nk3" >
</var>
<var name="k1" >
</var>
<var name="k2" >
</var>
<var name="k3" >
</var>
<default> 0,0,0,0,0,0
</default>
<info>
When these parameters are specified the phonon program
runs a pw non-self consistent calculation with a different
k-point grid thant that used for the charge density.
This occurs even in the Gamma case.
nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid
with offset determined by k1,k2,k3.
</info>
</vargroup>
<var name="diagonalization" type="CHARACTER" >
<default> &apos;david&apos;
</default>
<options>
<info>
Diagonalization method for the non-SCF calculations.
</info>
<opt val="'david'" >
Davidson iterative diagonalization with overlap matrix
(default). Fast, may in some rare cases fail.
</opt>
<opt val="'cg'" >
Conjugate-gradient-like band-by-band diagonalization.
Slower than &apos;david&apos; but uses less memory and is
(a little bit) more robust.
</opt>
</options>
</var>
<var name="read_dns_bare" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true. the PH code tries to read three files in the DFPT+U
calculation: dns_orth, dns_bare, d2ns_bare.
dns_orth and dns_bare are the first-order variations of
the occupation matrix, while d2ns_bare is the second-order
variation of the occupation matrix. These matrices are
computed only once during the DFPT+U calculation. However,
their calculation (especially of d2ns_bare) is computationally
expensive, this is why they are written to file and then can be
read (e.g. for restart) in order to save time.
</info>
</var>
<var name="ldvscf_interpolate" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true., use Fourier interpolation of phonon potential
to compute the induced part of phonon potential at each
q point. Results of a dvscf_q2r.x run is needed.
Requires <ref>trans</ref> = .false..
</info>
</var>
<group>
<label> Optional variables for dvscf interpolation:
</label>
<var name="wpot_dir" type="CHARACTER" >
<default> outdir // &apos;w_pot/&apos;
</default>
<info>
Directory where the w_pot binary files are written.
Must be the same with wpot_dir used in dvscf_q2r.x.
The real space potential files are stored in wpot_dir
with names ${prefix}.wpot.irc${irc}//&quot;1&quot;.
</info>
</var>
<var name="do_long_range" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true., add the long-range part of the potential
to the Fourier interpolated potential as in:
S. Ponce et al, J. Chem. Phys. 143, 102813 (2015).
Reads dielectric matrix and Born effective charges from
the ${wpot_dir}/tensors.dat file, written in dvscf_q2r.x.
Currently, only the dipole (Frohlich) part is implemented.
The quadrupole part is not implemented.
</info>
</var>
<var name="do_charge_neutral" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true., impose charge neutrality on the Born effective
charges. Used only if <ref>do_long_range</ref> = .true..
</info>
</var>
</group>
<group>
<label> Specification of irreducible representation
</label>
<var name="start_irr" type="INTEGER" >
<default> 1
</default>
<see> last_irr
</see>
<info>
Perform calculations only from <ref>start_irr</ref> to <ref>last_irr</ref>
irreducible representations.
IMPORTANT:
* <ref>start_irr</ref> must be &lt;= 3*nat
* do not specify <ref>nat_todo</ref> together with
<ref>start_irr</ref>, <ref>last_irr</ref>
</info>
</var>
<var name="last_irr" type="INTEGER" >
<default> 3*nat
</default>
<see> start_irr
</see>
<info>
Perform calculations only from <ref>start_irr</ref> to <ref>last_irr</ref>
irreducible representations.
IMPORTANT:
* <ref>start_irr</ref> must be &lt;= 3*nat
* do not specify <ref>nat_todo</ref> together with
<ref>start_irr</ref>, <ref>last_irr</ref>
</info>
</var>
<var name="nat_todo" type="INTEGER" >
<default> 0, i.e. displace all atoms
</default>
<info>
Choose the subset of atoms to be used in the linear response
calculation: <ref>nat_todo</ref> atoms, specified in input (see below)
are displaced. Can be used to estimate modes for a molecule
adsorbed over a surface without performing a full fledged
calculation. Use with care, at your own risk, and be aware
that this is an approximation and may not work.
IMPORTANT:
* <ref>nat_todo</ref> &lt;= nat
* if linear-response is calculated for a given atom, it
should also be done for all symmetry-equivalent atoms,
or else you will get incorrect results
</info>
</var>
<var name="modenum" type="INTEGER" >
<default> 0
</default>
<info>
For single-mode phonon calculation : modenum is the index of the
irreducible representation (irrep) into which the reducible
representation formed by the 3*nat atomic displacements are
decomposed in order to perform the phonon calculation.
Note that a single-mode calculation will not give you the
frequency of a single phonon mode: in general, the selected
&quot;modenum&quot; is not an eigenvector. What you get on output is
a column of the dynamical matrix.
</info>
</var>
</group>
<group>
<label> q-point specification
</label>
<var name="start_q" type="INTEGER" >
<default> 1
</default>
<see> last_q
</see>
<info>
Used only when ldisp=.true..
Computes only the q points from <ref>start_q</ref> to <ref>last_q</ref>.
IMPORTANT:
* <ref>start_q</ref> must be &lt;= <ref>nqs</ref> (number of q points found)
* do not specify <ref>nat_todo</ref> together with
<ref>start_q</ref>, <ref>last_q</ref>
</info>
</var>
<var name="last_q" type="INTEGER" >
<default> number of q points
</default>
<see> start_q
</see>
<info>
Used only when <ref>ldisp</ref>=.true..
Computes only the q points from <ref>start_q</ref> to <ref>last_q</ref>.
IMPORTANT
* <ref>last_q</ref> must be &lt;= <ref>nqs</ref> (number of q points)
* do not specify <ref>nat_todo</ref> together with
<ref>start_q</ref>, <ref>last_q</ref>
</info>
</var>
<var name="dvscf_star" type="STRUCTURE" >
<default> disabled
</default>
<info>
It contains the following components:
<b>dvscf_star%open</b> (logical, default: .false.)
<b>dvscf_star%dir</b> (character, default: outdir//&quot;Rotated_DVSCF&quot; or the
ESPRESSO_FILDVSCF_DIR environment variable)
<b>dvscf_star%ext</b> (character, default: &quot;dvscf&quot;) the extension to use
for the name of the output files, see below
<b>dvscf_star%basis</b> (character, default: &quot;cartesian&quot;) the basis on which
the rotated dvscf will be saved
<b>dvscf_star%pat</b> (logical, default: false) save an optional file with the
displacement patterns and q vector for each dvscf file
IF dvscf_star%open is .true. use symmetry to compute and store the variation
of the self-consistent potential on every q* in the star of the present q.
The rotated dvscf will then be stored in directory dvscf_star%dir with name
prefix.dvscf_star%ext.q_name//&quot;1&quot;. Where q_name is derived from the coordinates
of the q-point, expressed as fractions in crystalline coordinates
(notice that ph.x reads q-points in cartesian coordinates).
E.g. q_cryst= (0, 0.5, -0.25) -&gt; q_name = &quot;0_1o2_-1o4&quot;
The dvscf can be represented on a basis of cartesian 1-atom displacements
(dvscf_star%basis=&apos;cartesian&apos;) or on the basis of the modes at the rotated q-point
(dvscf_star%basis=&apos;modes&apos;). Notice that the el-ph wannier code requires &apos;cartesian&apos;.
Each dvscf file comes with a corresponding pattern file with an additional &quot;.pat&quot;
suffix; this file contains information about the basis and the q-point of the dvscf.
Note: rotating dvscf can require a large amount of RAM memory and can be i/o
intensive; in its current implementation all the operations are done
on a single processor.
Note2: this feature is currently untested with image parallelisation.
</info>
</var>
<var name="drho_star" type="STRUCTURE" >
<see> dvscf_star
</see>
<default> disabled
</default>
<info>
It contains the following components:
<b>drho_star%open</b> (logical, default: .false.)
<b>drho_star%dir</b> (character, default: outdir//&quot;Rotated_DRHO&quot; or the
ESPRESSO_FILDRHO_DIR environment variable)
<b>drho_star%ext</b> (character, default: &quot;drho&quot;) the extension to use
for the name of the output files, see below
<b>drho_star%basis</b> (character, default: &quot;modes&quot;) the basis on which
the rotated drho will be saved
<b>drho_star%pat</b> (logical, default: true) save an optional file with the
displacement patterns and q vector for each drho file
Like <ref>dvscf_star</ref>, but for the perturbation of the charge density.
Notice that the defaults are different.
</info>
</var>
</group>
</namelist>
<choose>
<when test="ldisp != .true. and qplot != .true." >
<linecard>
<list name="xq_list" type="REAL" >
<format> xq(1) xq(2) xq(3)
</format>
<info>
The phonon wavevector, in units of 2pi/a0
(a0 = lattice parameter).
Not used if <ref>ldisp</ref>=.true. or <ref>qplot</ref>=.true.
</info>
</list>
</linecard>
</when>
<elsewhen test="qplot == .true." >
<label> Specification of q points when <ref>qplot</ref> == .true.
</label>
<card name="qPointsSpecs" nameless="1" >
<syntax>
<line>
<var name="nqs" type="INTEGER" >
<info>
Number of q points in the list. Used only if <ref>qplot</ref>=.true.
</info>
</var>
</line>
<table name="qPoints" >
<rows start="1" end="nqs" >
<colgroup type="REAL" >
<info>
q-point coordinates; used only with <ref>ldisp</ref>=.true. and qplot=.true.
The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
The meaning of these q points and their weights nq depend on the
flags q2d and q_in_band_form. (NB: nq is integer)
</info>
<col name="xq1" >
</col>
<col name="xq2" >
</col>
<col name="xq3" >
</col>
</colgroup>
<col name="nq" type="INTEGER" >
<info>
The weight of the q-point; the meaning of nq depends
on the flags q2d and q_in_band_form.
</info>
</col>
</rows>
</table>
</syntax>
</card>
</elsewhen>
</choose>
<choose>
<when test="nat_todo was specified" >
<linecard>
<list name="nat_todo_list" type="INTEGER" >
<format> atom(1) atom(2) ... atom(nat_todo)
</format>
<info>
Contains the list of indices of atoms used in the
calculation if <ref>nat_todo</ref> is specified.
</info>
</list>
</linecard>
</when>
</choose>
<section title=" ADDITIONAL INFORMATION " >
<text>
NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory
a file for each representation of each q point. This file is called
dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr
is the number of the representation. These files contain the
contribution to the dynamical matrix of the irr representation for the
iq point.
If <ref>recover</ref>=.true. ph.x does not recalculate the
representations already saved in the tmp_dir/_ph0/{prefix}.phsave
directory. Moreover ph.x writes on the files patterns.#iq.xml in the
tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it
is using. If <ref>recover</ref>=.true. ph.x does not recalculate the
displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory.
This mechanism allows:
1) To recover part of the ph.x calculation even if the recover file
or files are corrupted. You just remove the _ph0/{prefix}.recover
files from the tmp_dir directory. You can also remove all the _ph0
files and keep only the _ph0/{prefix}.phsave directory.
2) To split a phonon calculation into several jobs for different
machines (or set of nodes). Each machine calculates a subset of
the representations and saves its dynmat.#iq.#irr.xml files on
its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the
dynmat.#iq.#irr.xml files in one directory and run ph.x to
collect all the dynamical matrices and diagonalize them.
NB: To split the q points in different machines, use the input
variables start_q and last_q. To split the irreducible
representations, use the input variables <ref>start_irr</ref>, <ref>last_irr</ref>. Please
note that different machines will use, in general, different
displacement patterns and it is not possible to recollect partial
dynamical matrices generated with different displacement patterns. A
calculation split into different machines will run as follows: A
preparatory run of ph.x with <ref>start_irr</ref>=0, <ref>last_irr</ref>=0 produces the sets
of displacement patterns and save them on the patterns.#iq.xml files.
These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories
of the machines where you plan to run ph.x. ph.x is run in different
machines with complementary sets of start_q, last_q, <ref>start_irr</ref> and
<ref>last_irr</ref> variables. All the files dynmat.#iq.#irr.xml are
collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to
collect also dynmat.#iq.0.xml). A final run of ph.x in this
machine collects all the data contained in the files and diagonalizes
the dynamical matrices. This is done requesting a complete dispersion
calculation without using start_q, last_q, <ref>start_irr</ref>, or <ref>last_irr</ref>.
See an example in examples/GRID_example.
On parallel machines the q point and the irreps calculations can be split
automatically using the -nimage flag. See the phonon user guide for further
information.
</text>
</section>
</input_description>

8
PHonon/Doc/INPUT_POSTAHC.def
View File

@ -1,17 +1,17 @@
input_description -distribution {Quantum Espresso} -package PWscf -program postahc.x {
input_description -distribution {Quantum ESPRESSO} -package PHonon -program postahc.x {
toc {}
intro {
@b {Purpose of postahc.x:}
- Read the electron-phonon quantities calculated by ph.x with the
electron_phonon='ahc' option.
- Read the electron-phonon quantities calculated by @b ph.x with the
@b electron_phonon='ahc' option.
- Calculate the phonon-induced electron self-energy in the full matrix form
at a given temperature.
@b {Structure of the input data:}
@b {Structure of the input data:}
========================================================================
@b &INPUT

44
PHonon/Doc/INPUT_POSTAHC.html
View File

@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
postahc.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.6)</span>
postahc.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 6.7GPU)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -56,9 +56,9 @@
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm8">&amp;INPUT</a></p>
<p><a href="#idm10">&amp;INPUT</a></p>
<blockquote>
<a href="#idm9">ahc_dir</a> | <a href="#idm12">nk</a> | <a href="#idm15">nbnd</a> | <a href="#idm18">nat</a> | <a href="#idm21">nq</a> | <a href="#idm24">ahc_nbnd</a> | <a href="#idm27">ahc_nbndskip</a> | <a href="#idm30">flvec</a> | <a href="#idm33">eta</a> | <a href="#idm36">temp_kelvin</a> | <a href="#idm39">efermi</a> | <a href="#idm42">amass_amu</a> | <a href="#idm46">skip_upperfan</a> | <a href="#idm50">skip_dw</a>
<a href="#idm11">ahc_dir</a> | <a href="#idm14">nk</a> | <a href="#idm17">nbnd</a> | <a href="#idm20">nat</a> | <a href="#idm23">nq</a> | <a href="#idm26">ahc_nbnd</a> | <a href="#idm29">ahc_nbndskip</a> | <a href="#idm32">flvec</a> | <a href="#idm35">eta</a> | <a href="#idm38">temp_kelvin</a> | <a href="#idm41">efermi</a> | <a href="#idm44">amass_amu</a> | <a href="#idm48">skip_upperfan</a> | <a href="#idm52">skip_dw</a>
</blockquote>
</blockquote>
</blockquote>
@ -67,13 +67,13 @@
<blockquote><pre>
<b>Purpose of postahc.x:</b>
- Read the electron-phonon quantities calculated by ph.x with the
electron_phonon='ahc' option.
- Read the electron-phonon quantities calculated by <b>ph.x</b> with the
<b>electron_phonon='ahc'</b> option.
- Calculate the phonon-induced electron self-energy in the full matrix form
at a given temperature.
<b>Structure of the input data:</b>
<b>Structure of the input data:</b>
========================================================================
<b>&amp;INPUT</b>
@ -81,11 +81,11 @@ at a given temperature.
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm8"></a><a name="INPUT"></a><table border="0" width="100%" style="margin-bottom: 20;">
<a name="idm10"></a><a name="INPUT"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>INPUT</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm9"></a><a name="ahc_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm11"></a><a name="ahc_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ahc_dir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -100,7 +100,7 @@ Directory where the binary files are located.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></a><a name="nk"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm14"></a><a name="nk"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nk</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -115,7 +115,7 @@ Number of k points. Must be identical to that of the preceding SCF or NSCF run.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm15"></a><a name="nbnd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm17"></a><a name="nbnd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nbnd</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -130,7 +130,7 @@ Number of bands. Must be identical to nbnd of the preceding SCF or NSCF run.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm18"></a><a name="nat"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm20"></a><a name="nat"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nat</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -146,7 +146,7 @@ runs.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm21"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm23"></a><a name="nq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nq</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -162,7 +162,7 @@ with electron_phonon='ahc'.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm24"></a><a name="ahc_nbnd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm26"></a><a name="ahc_nbnd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ahc_nbnd</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -178,7 +178,7 @@ identical to ahc_nbnd of the ph.x run with electron_phonon='ahc'.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm27"></a><a name="ahc_nbndskip"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm29"></a><a name="ahc_nbndskip"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ahc_nbndskip</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -194,7 +194,7 @@ ahc_nbndskip of the ph.x run with electron_phonon='ahc'.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm30"></a><a name="flvec"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm32"></a><a name="flvec"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">flvec</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -209,7 +209,7 @@ File containing the normalized phonon displacements written by matdyn.x.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm33"></a><a name="eta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm35"></a><a name="eta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eta</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -225,7 +225,7 @@ denominators, in Ry.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm36"></a><a name="temp_kelvin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm38"></a><a name="temp_kelvin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">temp_kelvin</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -240,7 +240,7 @@ Temperature in Kelvins at which the electron self-energy is calculated.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm39"></a><a name="efermi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm41"></a><a name="efermi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">efermi</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -255,7 +255,7 @@ Fermi energy of the electrons in Ry.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm42"></a><a name="amass_amu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm44"></a><a name="amass_amu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">amass_amu(i), i=1,nat</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -271,7 +271,7 @@ set for each atom, not for each atom type as in other programs.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm46"></a><a name="skip_upperfan"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm48"></a><a name="skip_upperfan"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">skip_upperfan</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -287,7 +287,7 @@ If .false., ahc_upfan_iq#.bin files must be present in <a href="#ahc_dir">ahc_di
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm50"></a><a name="skip_dw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm52"></a><a name="skip_dw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">skip_dw</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -308,7 +308,7 @@ If .false., ahc_dw.bin file must be present in <a href="#ahc_dir">ahc_dir</a>.
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Tue Oct 06 22:11:45 CEST 2020.
This file has been created by helpdoc utility on Thu Apr 22 16:23:23 CEST 2021.
</small>
</body>
</html>

6
PHonon/Doc/INPUT_POSTAHC.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: postahc.x / PWscf / Quantum Espresso (version: 6.6)
Program: postahc.x / PHonon / Quantum ESPRESSO (version: 6.7GPU)
------------------------------------------------------------------------
@ -15,7 +15,7 @@ electron_phonon='ahc' option.
- Calculate the phonon-induced electron self-energy in the full matrix form
at a given temperature.
Structure of the input data:
Structure of the input data:
========================================================================
&INPUT
@ -150,4 +150,4 @@ NAMELIST: &INPUT
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Tue Oct 06 22:11:45 CEST 2020
This file has been created by helpdoc utility on Thu Apr 22 16:23:23 CEST 2021

132
PHonon/Doc/INPUT_POSTAHC.xml Normal file
View File

@ -0,0 +1,132 @@
<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
<input_description distribution="Quantum ESPRESSO" package="PHonon" program="postahc.x" >
<toc>
</toc>
<intro>
<b>Purpose of postahc.x:</b>
- Read the electron-phonon quantities calculated by <b>ph.x</b> with the
<b>electron_phonon=&apos;ahc&apos;</b> option.
- Calculate the phonon-induced electron self-energy in the full matrix form
at a given temperature.
<b>Structure of the input data:</b>
========================================================================
<b>&amp;INPUT</b>
...specs of namelist variables...
<b>/</b>
</intro>
<namelist name="INPUT" >
<var name="ahc_dir" type="CHARACTER" >
<status> REQUIRED
</status>
<info>
Directory where the binary files are located.
</info>
</var>
<var name="nk" type="INTEGER" >
<status> REQUIRED
</status>
<info>
Number of k points. Must be identical to that of the preceding SCF or NSCF run.
</info>
</var>
<var name="nbnd" type="INTEGER" >
<status> REQUIRED
</status>
<info>
Number of bands. Must be identical to nbnd of the preceding SCF or NSCF run.
</info>
</var>
<var name="nat" type="INTEGER" >
<status> REQUIRED
</status>
<info>
Number of atoms. Must be identical to nat of the preceding pw.x and ph.x
runs.
</info>
</var>
<var name="nq" type="INTEGER" >
<status> REQUIRED
</status>
<info>
Number of q points. Must be identical to that of the preceding ph.x run
with electron_phonon=&apos;ahc&apos;.
</info>
</var>
<var name="ahc_nbnd" type="INTEGER" >
<status> REQUIRED
</status>
<info>
Number of bands for which the electron self-energy is to be computed. Must be
identical to ahc_nbnd of the ph.x run with electron_phonon=&apos;ahc&apos;.
</info>
</var>
<var name="ahc_nbndskip" type="INTEGER" >
<default> 0
</default>
<info>
Number of bands to exclude when computing the self-energy. Must be identical to
ahc_nbndskip of the ph.x run with electron_phonon=&apos;ahc&apos;.
</info>
</var>
<var name="flvec" type="CHARACTER" >
<status> REQUIRED
</status>
<info>
File containing the normalized phonon displacements written by matdyn.x.
</info>
</var>
<var name="eta" type="REAL" >
<status> REQUIRED
</status>
<info>
Magnitude of the small imaginary component included to smooth the energy
denominators, in Ry.
</info>
</var>
<var name="temp_kelvin" type="REAL" >
<status> REQUIRED
</status>
<info>
Temperature in Kelvins at which the electron self-energy is calculated.
</info>
</var>
<var name="efermi" type="REAL" >
<status> REQUIRED
</status>
<info>
Fermi energy of the electrons in Ry.
</info>
</var>
<dimension name="amass_amu" start="1" end="nat" type="REAL" >
<status> REQUIRED
</status>
<info>
Mass for each atom in atomic mass unit. In postahc.x, <ref>amass_amu</ref> must be
set for each atom, not for each atom type as in other programs.
</info>
</dimension>
<var name="skip_upperfan" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true., skip calculation of the upper Fan self-energy.
If .false., ahc_upfan_iq#.bin files must be present in <ref>ahc_dir</ref>.
</info>
</var>
<var name="skip_dw" type="LOGICAL" >
<default> .false.
</default>
<info>
If .true., skip calculation of the Debye-Waller self-energy.
If .false., ahc_dw.bin file must be present in <ref>ahc_dir</ref>.
</info>
</var>
</namelist>
</input_description>

152
PHonon/Doc/INPUT_Q2R.def Normal file
View File

@ -0,0 +1,152 @@
input_description -distribution {Quantum ESPRESSO} -package PHonon -program q2r.x {
toc {}
intro {
@b {Purpose of q2r.x:}
It reads force constant matrices C(q) produced by the @b ph.x code
for a grid of q-points and calculates the corresponding set
of interatomic force constants (IFC), C(R)
@b {Input data format:} [ ] = it depends
@b {Structure of the input data:}
========================================================================
@b &INPUT
...specs of namelist variables...
@b /
[ nr1 nr2 nr3
nfile
file(1)
file(2)
...
file(nfile) ]
}
namelist INPUT {
var fildyn -type CHARACTER {
status { REQUIRED }
info {
Input file name (must be specified).
@b "fildyn"0 contains information on the q-point grid
@b "fildyn"1-N contain force constants C_n = C(q_n),
where @b {n = 1,...N}, where N is the number of
q-points in the irreducible brillouin zone.
Normally this should be the same as specified on input
to the phonon code.
In the non collinear/spin-orbit case the files
produced by @b ph.x are in .xml format. In this case
@ref fildyn is the same as in the phonon code + the
.xml extension.
}
}
var flfrc -type CHARACTER {
status { REQUIRED }
info {
Output file containing the IFC in real space (must be specified)
}
}
var zasr -type CHARACTER {
default { 'no' }
options {
info {
Indicates the type of Acoustic Sum Rules used for the Born
effective charges.
Allowed values:
}
opt -val 'no' {
no Acoustic Sum Rules imposed (default)
}
opt -val 'simple' {
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the force-constants matrix)
}
opt -val 'crystal' {
3 translational asr imposed by optimized
correction of the IFC (projection)
}
opt -val 'one-dim' {
3 translational asr + 1 rotational asr
imposed by optimized correction of the IFC (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the cartesian axis).
}
opt -val 'zero-dim' {
3 translational asr + 3 rotational asr
imposed by optimized correction of the IFC.
}
info {
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.).
In these cases the supplementary asr are cancelled
during the orthonormalization procedure (see below).
}
}
}
var loto_2d -type LOGICAL {
info {
set to @b .true. to activate two-dimensional treatment
of LO-TO splitting.
}
}
}
choose {
when -test {file {fildyn}0 does not exist} {
message {
If a file @b "fildyn"0 is not found, the code will ignore variable
@ref fildyn and will try to read from the following cards the missing
information on the q-point grid and file names:
}
linecard {
vargroup -type INTEGER {
var nr1
var nr2
var nr3
info {
dimensions of the FFT grid formed by the q-point grid
}
}
}
card fileSpecs -nameless 1 {
syntax {
line {
var nfile -type INTEGER {
info {
number of files containing C(q_n), n=1,@ref nfile
}
}
}
table file_n {
rows -start 1 -end nfile {
col file -type CHARACTER {
info {
names of the files containing C(q_n), n=1,@ref nfile
Note that the name and order of files is not important as
long as @b {q=0 is the first}.
}
}
}
}
}
}
}
}
}

310
PHonon/Doc/INPUT_Q2R.html Normal file
View File

@ -0,0 +1,310 @@
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
<style>
body {
background-color:#ffffff;
font:normal 14px/1.8em arial, helvetica, sans-serif;
width:900px;
text-align:justify;
margin: 30 10 10 30;
}
h1 {
font-size:24px;
}
h2 {
font-size:18px;
}
h3 {
font-size:16px;
}
pre, tt, code {
font-size:14px;
}
.syntax, .syntax table {
font-size:14px;
}
span.namelist {
color: #214478;
}
span.card {
color: #782167;
}
span.flag {
color: #008000;
font-weight: bold;
}
</style>
<title>q2r.x: input description</title>
</head>
<body>
<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
q2r.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 6.7GPU)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote style="margin-bottom: 2em;">
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm10">&amp;INPUT</a></p>
<blockquote>
<a href="#idm11">fildyn</a> | <a href="#idm19">flfrc</a> | <a href="#idm22">zasr</a> | <a href="#idm32">loto_2d</a>
</blockquote>
<p><a href="#idm40">Line-of-input:</a> <a href="#idm42">nr1</a> | <a href="#idm43">nr2</a> | <a href="#idm44">nr3</a></p>
<p><a href="#idm46">fileSpecs</a></p>
<blockquote>
<a href="#idm49">nfile</a> | <a href="#idm54">file</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of q2r.x:</b>
It reads force constant matrices C(q) produced by the <b>ph.x</b> code
for a grid of q-points and calculates the corresponding set
of interatomic force constants (IFC), C(R)
<b>Input data format:</b> [ ] = it depends
<b>Structure of the input data:</b>
========================================================================
<b>&amp;INPUT</b>
...specs of namelist variables...
<b>/</b>
[ nr1 nr2 nr3
nfile
file(1)
file(2)
...
file(nfile) ]
</pre></blockquote>
</blockquote>
<a name="idm10"></a><a name="INPUT"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>INPUT</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm11"></a><a name="fildyn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fildyn</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Input file name (must be specified).
<b>"fildyn"0</b> contains information on the q-point grid
<b>"fildyn"1-N</b> contain force constants C_n = C(q_n),
where <b>n = 1,...N</b>, where N is the number of
q-points in the irreducible brillouin zone.
Normally this should be the same as specified on input
to the phonon code.
In the non collinear/spin-orbit case the files
produced by <b>ph.x</b> are in .xml format. In this case
<a href="#fildyn">fildyn</a> is the same as in the phonon code + the
.xml extension.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm19"></a><a name="flfrc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">flfrc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Output file containing the IFC in real space (must be specified)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm22"></a><a name="zasr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">zasr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'no'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Indicates the type of Acoustic Sum Rules used for the Born
effective charges.
Allowed values:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'no'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
no Acoustic Sum Rules imposed (default)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'simple'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the force-constants matrix)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'crystal'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
3 translational asr imposed by optimized
correction of the IFC (projection)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'one-dim'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
3 translational asr + 1 rotational asr
imposed by optimized correction of the IFC (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the cartesian axis).
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'zero-dim'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
3 translational asr + 3 rotational asr
imposed by optimized correction of the IFC.
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.).
In these cases the supplementary asr are cancelled
during the orthonormalization procedure (see below).
</pre>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm32"></a><a name="loto_2d"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">loto_2d</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
set to <b>.true.</b> to activate two-dimensional treatment
of LO-TO splitting.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
</table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>file {fildyn}0 does not exist</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><pre>
If a file <b>"fildyn"0</b> is not found, the code will ignore variable
<a href="#fildyn">fildyn</a> and will try to read from the following cards the missing
information on the q-point grid and file names:
</pre></p>
<a name="idm40"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
Line of input
</h3></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%; "><tbody>
<tr><td>
<h3>Syntax:</h3>
<blockquote>
<i><a href="#idm42">nr1</a></i>  <i><a href="#idm43">nr2</a></i>  <i><a href="#idm44">nr3</a></i>  </blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm42"></a><a name="nr1"></a>nr1, <a name="idm43"></a><a name="nr2"></a>nr2, <a name="idm44"></a><a name="nr3"></a>nr3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
dimensions of the FFT grid formed by the q-point grid
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm46"></a><a name="fileSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">fileSpecs</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm49">nfile</a></i>  <br><a name="idm52"></a><table>
<tr><td style="white-space:nowrap"> <i><a href="#idm54">file(1)</a></i> </td></tr>
<tr><td style="white-space:nowrap"> <i><a href="#idm54">file(2)</a></i> </td></tr>
<tr><td colspan="2"> . . .</td></tr>
<tr><td style="white-space:nowrap"> <i><a href="#idm54">file(nfile)</a></i> </td></tr>
</table>
</div></blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm49"></a><a name="nfile"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nfile</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
number of files containing C(q_n), n=1,<a href="#nfile">nfile</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="file"><a name="idm54">file</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
names of the files containing C(q_n), n=1,<a href="#nfile">nfile</a>
Note that the name and order of files is not important as
long as <b>q=0 is the first</b>.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
</td></tr></table></blockquote>
</td></tr></table>
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Thu Apr 22 16:16:57 CEST 2021.
</small>
</body>
</html>

185
PHonon/Doc/INPUT_Q2R.txt Normal file
View File

@ -0,0 +1,185 @@
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: q2r.x / PHonon / Quantum ESPRESSO (version: 6.7GPU)
------------------------------------------------------------------------
Purpose of q2r.x:
It reads force constant matrices C(q) produced by the ph.x code
for a grid of q-points and calculates the corresponding set
of interatomic force constants (IFC), C(R)
Input data format: [ ] = it depends
Structure of the input data:
========================================================================
&INPUT
...specs of namelist variables...
/
[ nr1 nr2 nr3
nfile
file(1)
file(2)
...
file(nfile) ]
========================================================================
NAMELIST: &INPUT
+--------------------------------------------------------------------
Variable: fildyn
Type: CHARACTER
Status: REQUIRED
Description: Input file name (must be specified).
"fildyn"0 contains information on the q-point grid
"fildyn"1-N contain force constants C_n = C(q_n),
where n = 1,...N, where N is the number of
q-points in the irreducible brillouin zone.
Normally this should be the same as specified on input
to the phonon code.
In the non collinear/spin-orbit case the files
produced by ph.x are in .xml format. In this case
"fildyn" is the same as in the phonon code + the
.xml extension.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: flfrc
Type: CHARACTER
Status: REQUIRED
Description: Output file containing the IFC in real space (must be specified)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: zasr
Type: CHARACTER
Default: 'no'
Description:
Indicates the type of Acoustic Sum Rules used for the Born
effective charges.
Allowed values:
'no' :
no Acoustic Sum Rules imposed (default)
'simple' :
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the force-constants matrix)
'crystal' :
3 translational asr imposed by optimized
correction of the IFC (projection)
'one-dim' :
3 translational asr + 1 rotational asr
imposed by optimized correction of the IFC (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the cartesian axis).
'zero-dim' :
3 translational asr + 3 rotational asr
imposed by optimized correction of the IFC.
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.).
In these cases the supplementary asr are cancelled
during the orthonormalization procedure (see below).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: loto_2d
Type: LOGICAL
Description: set to .true. to activate two-dimensional treatment
of LO-TO splitting.
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
________________________________________________________________________
* IF file {fildyn}0 does not exist :
If a file "fildyn"0 is not found, the code will ignore variable
"fildyn" and will try to read from the following cards the missing
information on the q-point grid and file names:
========================================================================
Line of input:
nr1 nr2 nr3
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variables: nr1, nr2, nr3
Type: INTEGER
Description: dimensions of the FFT grid formed by the q-point grid
+--------------------------------------------------------------------
===End of line-of-input=================================================
========================================================================
CARD:
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
nfile
file(1)
file(2)
. . .
file(nfile)
/////////////////////////////////////////
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variable: nfile
Type: INTEGER
Description: number of files containing C(q_n), n=1,"nfile"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: file
Type: CHARACTER
Description: names of the files containing C(q_n), n=1,"nfile"
Note that the name and order of files is not important as
long as q=0 is the first.
+--------------------------------------------------------------------
===END OF CARD==========================================================
ENDIF
________________________________________________________________________
This file has been created by helpdoc utility on Thu Apr 22 16:16:57 CEST 2021

154
PHonon/Doc/INPUT_Q2R.xml Normal file
View File

@ -0,0 +1,154 @@
<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
<input_description distribution="Quantum ESPRESSO" package="PHonon" program="q2r.x" >
<toc>
</toc>
<intro>
<b>Purpose of q2r.x:</b>
It reads force constant matrices C(q) produced by the <b>ph.x</b> code
for a grid of q-points and calculates the corresponding set
of interatomic force constants (IFC), C(R)
<b>Input data format:</b> [ ] = it depends
<b>Structure of the input data:</b>
========================================================================
<b>&amp;INPUT</b>
...specs of namelist variables...
<b>/</b>
[ nr1 nr2 nr3
nfile
file(1)
file(2)
...
file(nfile) ]
</intro>
<namelist name="INPUT" >
<var name="fildyn" type="CHARACTER" >
<status> REQUIRED
</status>
<info>
Input file name (must be specified).
<b>&quot;fildyn&quot;0</b> contains information on the q-point grid
<b>&quot;fildyn&quot;1-N</b> contain force constants C_n = C(q_n),
where <b>n = 1,...N</b>, where N is the number of
q-points in the irreducible brillouin zone.
Normally this should be the same as specified on input
to the phonon code.
In the non collinear/spin-orbit case the files
produced by <b>ph.x</b> are in .xml format. In this case
<ref>fildyn</ref> is the same as in the phonon code + the
.xml extension.
</info>
</var>
<var name="flfrc" type="CHARACTER" >
<status> REQUIRED
</status>
<info>
Output file containing the IFC in real space (must be specified)
</info>
</var>
<var name="zasr" type="CHARACTER" >
<default> &apos;no&apos;
</default>
<options>
<info>
Indicates the type of Acoustic Sum Rules used for the Born
effective charges.
Allowed values:
</info>
<opt val="'no'" >
no Acoustic Sum Rules imposed (default)
</opt>
<opt val="'simple'" >
previous implementation of the asr used
(3 translational asr imposed by correction of
the diagonal elements of the force-constants matrix)
</opt>
<opt val="'crystal'" >
3 translational asr imposed by optimized
correction of the IFC (projection)
</opt>
<opt val="'one-dim'" >
3 translational asr + 1 rotational asr
imposed by optimized correction of the IFC (the
rotation axis is the direction of periodicity; it
will work only if this axis considered is one of
the cartesian axis).
</opt>
<opt val="'zero-dim'" >
3 translational asr + 3 rotational asr
imposed by optimized correction of the IFC.
</opt>
<info>
Note that in certain cases, not all the rotational asr
can be applied (e.g. if there are only 2 atoms in a
molecule or if all the atoms are aligned, etc.).
In these cases the supplementary asr are cancelled
during the orthonormalization procedure (see below).
</info>
</options>
</var>
<var name="loto_2d" type="LOGICAL" >
<info>
set to <b>.true.</b> to activate two-dimensional treatment
of LO-TO splitting.
</info>
</var>
</namelist>
<choose>
<when test="file {fildyn}0 does not exist" >
<message>
If a file <b>&quot;fildyn&quot;0</b> is not found, the code will ignore variable
<ref>fildyn</ref> and will try to read from the following cards the missing
information on the q-point grid and file names:
</message>
<linecard>
<vargroup type="INTEGER" >
<var name="nr1" >
</var>
<var name="nr2" >
</var>
<var name="nr3" >
</var>
<info>
dimensions of the FFT grid formed by the q-point grid
</info>
</vargroup>
</linecard>
<card name="fileSpecs" nameless="1" >
<syntax>
<line>
<var name="nfile" type="INTEGER" >
<info>
number of files containing C(q_n), n=1,<ref>nfile</ref>
</info>
</var>
</line>
<table name="file_n" >
<rows start="1" end="nfile" >
<col name="file" type="CHARACTER" >
<info>
names of the files containing C(q_n), n=1,<ref>nfile</ref>
Note that the name and order of files is not important as
long as <b>q=0 is the first</b>.
</info>
</col>
</rows>
</table>
</syntax>
</card>
</when>
</choose>
</input_description>

9
PHonon/Doc/Makefile
View File

@ -71,6 +71,7 @@ developer_man: developer_man.pdf
defs: input_xx.xsl INPUT_PH.txt INPUT_PH.html INPUT_DYNMAT.txt INPUT_DYNMAT.html \
INPUT_MATDYN.txt INPUT_MATDYN.html \
INPUT_Q2R.txt INPUT_Q2R.html \
INPUT_POSTAHC.txt INPUT_POSTAHC.html link_on_main_doc
input_xx.xsl:
@ -98,6 +99,11 @@ INPUT_MATDYN.html: %.html: %.def input_xx.xsl
INPUT_MATDYN.txt: %.txt: %.def input_xx.xsl
$(HELPDOC) $<
INPUT_Q2R.html: %.html: %.def input_xx.xsl
$(HELPDOC) $<
INPUT_Q2R.txt: %.txt: %.def input_xx.xsl
$(HELPDOC) $<
INPUT_POSTAHC.html: %.html: %.def input_xx.xsl
$(HELPDOC) $<
INPUT_POSTAHC.txt: %.txt: %.def input_xx.xsl
@ -114,6 +120,9 @@ link_on_main_doc:
ln -fs ../PHonon/Doc/INPUT_MATDYN.html . ; \
ln -fs ../PHonon/Doc/INPUT_MATDYN.xml . ; \
ln -fs ../PHonon/Doc/INPUT_MATDYN.txt . ; \
ln -fs ../PHonon/Doc/INPUT_Q2R.html . ; \
ln -fs ../PHonon/Doc/INPUT_Q2R.xml . ; \
ln -fs ../PHonon/Doc/INPUT_Q2R.txt . ; \
ln -fs ../PHonon/Doc/INPUT_POSTAHC.html . ; \
ln -fs ../PHonon/Doc/INPUT_POSTAHC.xml . ; \
ln -fs ../PHonon/Doc/INPUT_POSTAHC.txt . )

1
PHonon/Doc/input_xx.xsl Symbolic link
View File

@ -0,0 +1 @@
../../dev-tools/input_xx.xsl