<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
Dear Iurii,
<div class=""><br class="">
</div>
<div class="">Thank you for your clear and detailed explanation. I have launched the calculations as you suggested and they are running fine.</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class="">Vahid<br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Nov 22, 2021, at 6:08 AM, Iurii TIMROV via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<table align="center" border="0" cellpadding="0" cellspacing="0" width="100%" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; letter-spacing: normal; orphans: auto; text-indent: 0px; text-transform: none; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none; padding: 10px 0px;" class="">
<tbody class="">
<tr class="">
<td style="line-height: 0px; font-size: 0px;" class="">
<table align="center" border="0" cellpadding="0" cellspacing="0" style="background-color: rgb(112, 115, 114); width: 935px; border-top-left-radius: 5px; border-top-right-radius: 5px; border-bottom-right-radius: 5px; border-bottom-left-radius: 5px; overflow: hidden;" class="">
<tbody class="">
<tr class="">
<td style="border-top-width: 8px; border-top-style: solid; border-top-color: rgb(251, 225, 34); padding: 4px 8px; text-align: left; vertical-align: top;" class="">
<table role="presentation" border="0" cellpadding="0" cellspacing="0" class="">
<tbody class="">
<tr class="">
<td align="left" class="">
<div style="font-family: Arial, sans-serif; font-size: 12px; line-height: 16px; text-align: left; color: rgb(255, 255, 255);" class="">
<span style="font-weight: bold; font-size: 12px;" class="">CAUTION:</span><span class="Apple-converted-space"> </span>The Sender of this email is not from within Dalhousie.</div>
</td>
</tr>
</tbody>
</table>
</td>
</tr>
</tbody>
</table>
</td>
</tr>
</tbody>
</table>
<div style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<div dir="ltr" class="">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class="">
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear Vahid,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">The HP calculation can be split and parallelized. It depends how you want to do this. In example 7 of HP one needs to perturb two atoms, one Mn atom and one Ni atom. So we can split the HP calculation
into two - in this case, we need to have different "outdir" for these two independent calculations, say TMP1 and TMP2. You would need to run the PW calculations once (e.g. using TMP1) and then copy temporary files from TMP1 to TMP2. Then you run HP by perturbing
Mn and using TMP1, and run HP by perturbing Ni and using TMP2. Once the calculation is finished successfully, you need to copy the output of TMP2/HP to TMP1/HP and then run the final step with <span class="Apple-converted-space"> </span><span class="">compute_hp
= .true.</span><span class="Apple-converted-space"> </span>and using TMP1.<span class="Apple-converted-space"> </span><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">On top of that, you can parallelize each calculation over q points using start_q, last_q, and sum_pertq. In this case, you would need to further split TMP1 into subfolders and TMP2 into subfolders,
if you want to run this in parallel (if you run it sequentially, then no need to split TMP1 and TMP2 subfolders).<span class="Apple-converted-space"> </span><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">I hope this clarifies a bit how to do it.</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">HTH</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Iurii<br class="">
</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class="">
</div>
<div id="x_Signature" class="">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;" class="">
<div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class="">
<div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class="">
<font size="3" face="'Times New Roman', Times, serif" color="808080" class="">--<br class="">
<span style="font-family: Cambria, Georgia, serif;" class="">Dr. Iurii TIMROV</span><br class="">
<span style="font-family: Cambria, Georgia, serif;" class="">Senior Research Scientist</span></font></div>
<div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class="">
<font size="3" face="'Times New Roman', Times, serif" color="808080" class=""><span style="font-family: Cambria, Georgia, serif;" class="">Theory and Simulation of Materials (THEOS)</span></font></div>
<div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class="">
<span style="font-size: 12pt; color: rgb(128, 128, 128); font-family: Cambria, Georgia, serif;" class="">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size: 12pt; color: rgb(128, 128, 128); font-family: "Times New Roman", Times, serif;" class=""><font face="'Times New Roman', Times, serif" class=""><span style="font-family: Cambria, Georgia, serif;" class="">)</span></font></font><br class="">
</div>
<span style="font-family: Cambria, Georgia, serif;" class=""></span><font color="808080" class=""></font><span style="font-family: Cambria, Georgia, serif;" class=""></span>
<div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class="">
<span style="font-family: Cambria, Georgia, serif;" class=""></span><font size="3" face="'Times New Roman', Times, serif" color="808080" class=""><span style="font-family: Cambria, Georgia, serif;" class="">CH-1015 Lausanne, Switzerland</span><br class="">
<span style="font-family: Cambria, Georgia, serif;" class="">+41 21 69 34 881</span></font></div>
<span style="font-family: Cambria, Georgia, serif;" class=""></span>
<div name="x_divtagdefaultwrapper" style="font-family: Calibri, Arial, Helvetica, sans-serif; margin: 0px;" class="">
<span style="font-family: Cambria, Georgia, serif;" class=""></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP" class=""><span style="font-family: Cambria, Georgia, serif;" class="">http://people.epfl.ch/265334</span></a><br class="">
</div>
</div>
</div>
</div>
</div>
<hr tabindex="-1" style="display: inline-block; width: 916.296875px;" class="">
<div id="x_divRplyFwdMsg" dir="ltr" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">From:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>><br class="">
<b class="">Sent:</b><span class="Apple-converted-space"> </span>Sunday, November 21, 2021 1:29:10 PM<br class="">
<b class="">To:</b><span class="Apple-converted-space"> </span>Quantum ESPRESSO users Forum<br class="">
<b class="">Subject:</b><span class="Apple-converted-space"> </span>Re: [QE-users] Splitting Hubbard U directory question</font>
<div class=""> </div>
</div>
</div>
<font size="2" class=""><span style="font-size: 10pt;" class="">
<div class="PlainText">In case anyone might be trying this, I ended up creating two self-consistent folders and ran step1.in in one and step2.in in the other.<span class="Apple-converted-space"> </span><br class="">
<br class="">
Cheers,<br class="">
Vahid<br class="">
<br class="">
> On Nov 20, 2021, at 7:07 PM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:<br class="">
><span class="Apple-converted-space"> </span><br class="">
> Dear QE community,<br class="">
><span class="Apple-converted-space"> </span><br class="">
> In the HP/examples/example07, the scf.in, step1.in and step2.in have the same outdir as stated in the HP documentation which in this case is<br class="">
><span class="Apple-converted-space"> </span><br class="">
> outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/'<br class="">
><span class="Apple-converted-space"> </span><br class="">
> But when I run step1.in and step2.in at the same time in the outdir or in separate folders, only one HP subfolder is create in the outdir where step1 and step2 jobs both write to this HP subfolder. How do I create different HP subfolders for step1.in and
step2.in?<br class="">
><span class="Apple-converted-space"> </span><br class="">
> Thank you,<br class="">
> Vahid<br class="">
><span class="Apple-converted-space"> </span><br class="">
> Vahid Askarpour<br class="">
> Department of physics and atmospheric science<br class="">
> Dalhousie University<br class="">
> Halifax, NS<br class="">
> CANADA<br class="">
><span class="Apple-converted-space"> </span><br class="">
><span class="Apple-converted-space"> </span><br class="">
><span class="Apple-converted-space"> </span><br class="">
> _______________________________________________<br class="">
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" class="">www.max-centre.eu</a>)<br class="">
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
><span class="Apple-converted-space"> </span><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class="">
<br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" class="">www.max-centre.eu</a>)<br class="">
users mailing list<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class="">
</div>
</span></font></div>
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">Quantum
ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">www.max-centre.eu</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</div>
</body>
</html>