mirror of https://gitlab.com/QEF/q-e.git
version set to 7.0
This commit is contained in:
parent
0d85666bc1
commit
a7733a017d
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@ -46,7 +46,7 @@
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<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; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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bands.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
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bands.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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@ -284,7 +284,7 @@ points between firstk to lastk
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</td></tr>
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</table>
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<small>
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This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021.
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This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021.
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</small>
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</body>
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</html>
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@ -3,7 +3,7 @@
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: bands.x / PWscf / Quantum Espresso (version: 6.8)
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Program: bands.x / PWscf / Quantum Espresso (version: 7.0)
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------------------------------------------------------------------------
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@ -157,4 +157,4 @@ NAMELIST: &BANDS
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021
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This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021
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@ -46,7 +46,7 @@
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<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; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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dos.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
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dos.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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@ -290,7 +290,7 @@ Gaussian broadening is used in all other cases:
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</td></tr>
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</table>
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<small>
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This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021.
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This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021.
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</small>
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</body>
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</html>
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@ -3,7 +3,7 @@
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: dos.x / PWscf / Quantum Espresso (version: 6.8)
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Program: dos.x / PWscf / Quantum Espresso (version: 7.0)
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------------------------------------------------------------------------
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@ -161,4 +161,4 @@ NAMELIST: &DOS
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This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021
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This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021
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@ -46,7 +46,7 @@
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<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; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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importexport_binary.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
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importexport_binary.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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@ -199,7 +199,7 @@ post-processing ones) may need them.
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</td></tr>
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</table>
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<small>
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This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021.
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This file has been created by helpdoc utility on Sat Dec 18 20:08:47 CET 2021.
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</small>
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</body>
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</html>
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: importexport_binary.x / PWscf / Quantum Espresso (version: 6.8)
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Program: importexport_binary.x / PWscf / Quantum Espresso (version: 7.0)
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------------------------------------------------------------------------
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@ -101,4 +101,4 @@ NAMELIST: &INPUTPP
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This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021
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This file has been created by helpdoc utility on Sat Dec 18 20:08:47 CET 2021
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@ -46,7 +46,7 @@
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<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; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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pp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
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pp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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@ -885,7 +885,7 @@ theta(j) = pi * (j - 1)/(ny-1), j=1, ny
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</td></tr>
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</table>
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<small>
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This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021.
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This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021.
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</small>
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</body>
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</html>
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@ -3,7 +3,7 @@
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: pp.x / PWscf / Quantum Espresso (version: 6.8)
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Program: pp.x / PWscf / Quantum Espresso (version: 7.0)
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------------------------------------------------------------------------
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@ -608,4 +608,4 @@ NAMELIST: &PLOT
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021
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This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021
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@ -46,7 +46,7 @@
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<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; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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projwfc.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
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projwfc.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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<p><a href="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm8">&PROJWFC</a></p>
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<blockquote>
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<a href="#idm9">prefix</a> | <a href="#idm13">outdir</a> | <a href="#idm17">ngauss</a> | <a href="#idm20">degauss</a> | <a href="#idm24">Emin</a> | <a href="#idm25">Emax</a> | <a href="#idm28">DeltaE</a> | <a href="#idm30">lsym</a> | <a href="#idm35">pawproj</a> | <a href="#idm40">filpdos</a> | <a href="#idm44">filproj</a> | <a href="#idm47">lwrite_overlaps</a> | <a href="#idm51">lbinary_data</a> | <a href="#idm55">kresolveddos</a> | <a href="#idm59">tdosinboxes</a> | <a href="#idm68">n_proj_boxes</a> | <a href="#idm71">irmin(3,n_proj_boxes)</a> | <a href="#idm77">irmax(3,n_proj_boxes)</a> | <a href="#idm83">plotboxes</a>
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<a href="#idm9">prefix</a> | <a href="#idm13">outdir</a> | <a href="#idm17">ngauss</a> | <a href="#idm20">degauss</a> | <a href="#idm24">Emin</a> | <a href="#idm25">Emax</a> | <a href="#idm28">DeltaE</a> | <a href="#idm30">lsym</a> | <a href="#idm35">diag_basis</a> | <a href="#idm40">pawproj</a> | <a href="#idm45">filpdos</a> | <a href="#idm49">filproj</a> | <a href="#idm52">lwrite_overlaps</a> | <a href="#idm56">lbinary_data</a> | <a href="#idm60">kresolveddos</a> | <a href="#idm64">tdosinboxes</a> | <a href="#idm73">n_proj_boxes</a> | <a href="#idm76">irmin(3,n_proj_boxes)</a> | <a href="#idm82">irmax(3,n_proj_boxes)</a> | <a href="#idm88">plotboxes</a>
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</blockquote>
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<p><a href="#idm88">Notes</a></p>
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<blockquote><a href="#idm89">Format of output files</a></blockquote>
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<blockquote><a href="#idm93">Orbital Order</a></blockquote>
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<blockquote><a href="#idm95">Defining boxes for the Local DOS(E)</a></blockquote>
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<blockquote><a href="#idm104">Important notices</a></blockquote>
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<p><a href="#idm93">Notes</a></p>
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<blockquote><a href="#idm94">Format of output files</a></blockquote>
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<blockquote><a href="#idm98">Orbital Order</a></blockquote>
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<blockquote><a href="#idm100">Defining boxes for the Local DOS(E)</a></blockquote>
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<blockquote><a href="#idm109">Important notices</a></blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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</pre></blockquote></td></tr>
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</table>
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||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm35"></a><a name="pawproj"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm35"></a><a name="diag_basis"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">diag_basis</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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if <b>.false.</b> the projections of Kohn-Sham states are
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done on the orthogonalized atomic orbitals
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in the global XYZ coordinate frame.
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if <b>.true.</b> the projections of Kohn-Sham states are
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done on the orthogonalized atomic orbitals
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that are rotated to the basis in which the
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atomic occupation matrix is diagonal
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(i.e. local XYZ coordinate frame).
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</pre></blockquote></td></tr>
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</table>
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||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm40"></a><a name="pawproj"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">pawproj</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</pre></blockquote></td></tr>
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</table>
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||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm40"></a><a name="filpdos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm45"></a><a name="filpdos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">filpdos</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</pre></blockquote></td></tr>
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</table>
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||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm44"></a><a name="filproj"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm49"></a><a name="filproj"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">filproj</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm47"></a><a name="lwrite_overlaps"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm52"></a><a name="lwrite_overlaps"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lwrite_overlaps</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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</pre></blockquote></td></tr>
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</table>
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||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm51"></a><a name="lbinary_data"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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||||
<a name="idm56"></a><a name="lbinary_data"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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||||
<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lbinary_data</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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|
@ -279,7 +301,7 @@ Currently disabled.
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</pre></blockquote></td></tr>
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</table>
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||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
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<a name="idm55"></a><a name="kresolveddos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm60"></a><a name="kresolveddos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">kresolveddos</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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@ -296,7 +318,7 @@ In this case all k-point weights are set to unity
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</pre></blockquote></td></tr>
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</table>
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||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
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<a name="idm59"></a><a name="tdosinboxes"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm64"></a><a name="tdosinboxes"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tdosinboxes</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
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@ -317,7 +339,7 @@ from <a href="#irmin">irmin</a>(j,n) to <a href="#irmax">irmax</a>(j,n) for j=1,
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<a name="idm68"></a><a name="n_proj_boxes"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<a name="idm73"></a><a name="n_proj_boxes"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">n_proj_boxes</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
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@ -332,7 +354,7 @@ number of boxes where the local DOS is computed
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</pre></blockquote></td></tr>
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</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
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<a name="idm71"></a><a name="irmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
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<a name="idm76"></a><a name="irmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
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<tr>
|
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">irmin(3,n_proj_boxes)</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
|
@ -349,7 +371,7 @@ BEWARE: <a href="#irmin">irmin</a> is a 2D array of the form: <a href="#irmin">i
|
|||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm77"></a><a name="irmax"></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="idm82"></a><a name="irmax"></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; ">irmax(3,n_proj_boxes)</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
|
@ -367,7 +389,7 @@ BEWARE: <a href="#irmax">irmax</a> is a 2D array of the form: <a href="#irmax">i
|
|||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm83"></a><a name="plotboxes"></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="idm88"></a><a name="plotboxes"></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; ">plotboxes</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
|
@ -387,9 +409,9 @@ if <b>.true.,</b> the boxes are written in output as <b>xsf</b> files with
|
|||
</td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
<blockquote>
|
||||
<a name="idm88"><h3>Notes</h3></a>
|
||||
<a name="idm93"><h3>Notes</h3></a>
|
||||
<blockquote>
|
||||
<a name="idm89"><h4>Format of output files</h4></a>
|
||||
<a name="idm94"><h4>Format of output files</h4></a>
|
||||
<blockquote><pre>
|
||||
Projections are written to standard output, and also to file
|
||||
<a href="#filproj">filproj</a> if given as input.
|
||||
|
@ -443,7 +465,7 @@ All DOS(E) are in states/eV plotted vs E in eV
|
|||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm93"><h4>Orbital Order</h4></a>
|
||||
<a name="idm98"><h4>Orbital Order</h4></a>
|
||||
<blockquote><pre>
|
||||
Order of m-components for each l in the output:
|
||||
|
||||
|
@ -466,7 +488,7 @@ for l=2:
|
|||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm95"><h4>Defining boxes for the Local DOS(E)</h4></a>
|
||||
<a name="idm100"><h4>Defining boxes for the Local DOS(E)</h4></a>
|
||||
<blockquote><pre>
|
||||
Boxes are specified using the variables <a href="#irmin">irmin</a> and <a href="#irmax">irmax</a>:
|
||||
|
||||
|
@ -483,7 +505,7 @@ and from irmin to nr1/2/3.
|
|||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm104"><h4>Important notices</h4></a>
|
||||
<a name="idm109"><h4>Important notices</h4></a>
|
||||
<blockquote><pre>
|
||||
The tetrahedron method is used if
|
||||
|
||||
|
@ -515,7 +537,7 @@ Obsolete variables, ignored:
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021.
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: projwfc.x / PWscf / Quantum Espresso (version: 6.8)
|
||||
Program: projwfc.x / PWscf / Quantum Espresso (version: 7.0)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
@ -89,6 +89,21 @@ NAMELIST: &PROJWFC
|
|||
DOS can be computed only in the k-resolved case
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: diag_basis
|
||||
|
||||
Type: LOGICAL
|
||||
Default: .false.
|
||||
Description: if .false. the projections of Kohn-Sham states are
|
||||
done on the orthogonalized atomic orbitals
|
||||
in the global XYZ coordinate frame.
|
||||
if .true. the projections of Kohn-Sham states are
|
||||
done on the orthogonalized atomic orbitals
|
||||
that are rotated to the basis in which the
|
||||
atomic occupation matrix is diagonal
|
||||
(i.e. local XYZ coordinate frame).
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: pawproj
|
||||
|
||||
|
@ -331,4 +346,4 @@ NAMELIST: &PROJWFC
|
|||
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:11 CEST 2021
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021
|
||||
|
|
|
@ -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:
|
||||
bgw2pw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
|
||||
bgw2pw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
@ -223,7 +223,7 @@ name of BerkeleyGW RHO input file. Not used if <a href="#rhog_flag">rhog_flag</a
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021.
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: bgw2pw.x / PWscf / Quantum Espresso (version: 6.8)
|
||||
Program: bgw2pw.x / PWscf / Quantum Espresso (version: 7.0)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
@ -107,4 +107,4 @@ NAMELIST: &INPUT_BGW2PW
|
|||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021
|
||||
|
|
|
@ -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:
|
||||
molecularpdos.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
|
||||
molecularpdos.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
@ -384,7 +384,7 @@ All DOS(E) are in states/eV plotted vs E in eV
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021.
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:47 CET 2021.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: molecularpdos.x / PWscf / Quantum Espresso (version: 6.8)
|
||||
Program: molecularpdos.x / PWscf / Quantum Espresso (version: 7.0)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
@ -223,4 +223,4 @@ NAMELIST: &INPUTMOPDOS
|
|||
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:47 CET 2021
|
||||
|
|
|
@ -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:
|
||||
pw2bgw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.8)</span>
|
||||
pw2bgw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 7.0)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
@ -705,7 +705,7 @@ Not used if <a href="#vkbg_flag">vkbg_flag</a> = .FALSE.
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021.
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: pw2bgw.x / PWscf / Quantum Espresso (version: 6.8)
|
||||
Program: pw2bgw.x / PWscf / Quantum Espresso (version: 7.0)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
@ -383,4 +383,4 @@ NAMELIST: &INPUT_PW2BGW
|
|||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Jul 16 11:56:12 CEST 2021
|
||||
This file has been created by helpdoc utility on Sat Dec 18 20:08:46 CET 2021
|
||||
|
|
Loading…
Reference in New Issue