<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:Helvetica;
panose-1:2 11 6 4 2 2 2 2 2 4;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:#0563C1;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:#954F72;
text-decoration:underline;}
p.msonormal0, li.msonormal0, div.msonormal0
{mso-style-name:msonormal;
mso-margin-top-alt:auto;
margin-right:0cm;
mso-margin-bottom-alt:auto;
margin-left:0cm;
font-size:11.0pt;
font-family:"Calibri",sans-serif;}
span.E-mailStijl18
{mso-style-type:personal-reply;
font-family:"Calibri",sans-serif;
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 70.85pt 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="NL-BE" link="#0563C1" vlink="#954F72">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Using run_lapw -fc 0.1 is fine. The -fc does not mean that positions will be optimized. It means that at the end of the scf cycle full forces will be calculated, and forces is what you
want to know in a phonon calculation.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You must not use min_lapw or run_lapw -min, as these will optimize the positions of atoms (and hence will bring back your displaced atoms to their original positions, where the forces
are zero).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><a name="_MailEndCompose"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></a></p>
<span style="mso-bookmark:_MailEndCompose"></span>
<div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt">
<div>
<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span lang="NL">Van:</span></b><span lang="NL"> Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b>Namens </b>chin Sabsu<br>
<b>Verzonden:</b> donderdag 25 januari 2018 18:19<br>
<b>Aan:</b> A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Onderwerp:</b> [Wien] [SPAM?] structure relaxation query for phonopy calculations<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Dear Sir,<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">In one of the Phonopy exercise for SrTiO3, Peter Sir mentioned the "run_lapw -fc 0.1" command to run scf for Phonopy generated structure files.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">My query is: without min_lapw switch, does "-fc0.1" switch will work? If it works then how it will affect the scf calculations?<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">If my case if SrTiO3 and I am getting three new structure files with Phonopy then do I need to do scf calculation<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">with "min_lapw -j "run_lapw -fc 0.1 ...." or simply with "run_lapw -fc 0.1"?<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">I see in case of SrTiO3 all three generated structure is having high atomic positions but in one my other case the newly generated structures are having some flexible positions
(see below part of structure file) so I am not sure how to proceed for scf.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">My doubt arises as I read a statement in Phonopy UG .Below is statement which I am not getting well.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">"Note that supercells with displacements must not be relaxed in the force calculations because atomic forces induced by a small atomic displacement are what we need for
phonon calculation."<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">=== part of struct file =====<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">ATOM 9: X=0.24520000 Y=0.00000000 Z=0.00000000<br>
MULT= 6 ISPLIT=-2<br>
ATOM 9: X=0.75480000 Y=0.00000000 Z=0.00000000<br>
ATOM 9: X=0.00000000 Y=0.24520000 Z=0.00000000<br>
ATOM 9: X=0.00000000 Y=0.75480000 Z=0.00000000<br>
ATOM 9: X=0.00000000 Y=0.00000000 Z=0.24520000<br>
ATOM 9: X=0.00000000 Y=0.00000000 Z=0.75480000<br>
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
0.0000000 1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM 10: X=0.74520000 Y=0.50000000 Z=0.00000000<br>
MULT= 6 ISPLIT=-2<br>
ATOM 10: X=0.25480000 Y=0.50000000 Z=0.00000000<br>
ATOM 10: X=0.50000000 Y=0.74520000 Z=0.00000000<br>
ATOM 10: X=0.50000000 Y=0.25480000 Z=0.00000000<br>
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.24520000<br>
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.75480000<br>
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
0.0000000 1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM 11: X=0.74520000 Y=0.00000000 Z=0.50000000<br>
MULT= 6 ISPLIT=-2<br>
ATOM 11: X=0.25480000 Y=0.00000000 Z=0.50000000<br>
ATOM 11: X=0.50000000 Y=0.24520000 Z=0.50000000<br>
ATOM 11: X=0.50000000 Y=0.75480000 Z=0.50000000<br>
ATOM 11: X=0.50000000 Y=0.00000000 Z=0.74520000<br>
ATOM 11: X=0.50000000 Y=0.00000000 Z=0.25480000<br>
I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
0.0000000 1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000<br>
ATOM 12: X=0.24520000 Y=0.50000000 Z=0.50000000<br>
MULT= 6 ISPLIT=-2<br>
ATOM 12: X=0.75480000 Y=0.50000000 Z=0.50000000<br>
ATOM 12: X=0.00000000 Y=0.74520000 Z=0.50000000<o:p></o:p></span></p>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">As the phonon calculations are time demanding so I will start the calculations after getting a response from you!!!<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Thanks in advance!!<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Chin S.<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
</div>
</div>
</div>
</div>
</div>
</body>
</html>