<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Thank you Peter, I downloaded the latest SRC and extracted the qtlpara_lapw from that. The telnes ran from parallel data.</pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class=""><br class=""></pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Best regards,</pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class=""><br class=""></pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Tim.</pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class=""><br class=""></pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class=""><br class=""></pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class=""><br class=""></pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Ups.
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 14px;" class="">I'm sorry, for some unknown reasons the qtlpara_lapw script from version </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 14px;" class="">19 slipped into the WIEN2k_23 distribution, which had 2 bugs already </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 14px;" class="">fixed in WIEN2k_21.</tt><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class=""></pre><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin-top: 0px; margin-bottom: 0px;" class=""></pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 14px;" class="">The correct qtlpara_lapw is attached and the corrected version is </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 14px;" class="">also in the download area (WIEN2k_23.1.tar from 13.2.23).</tt><pre style="font-family: courier, "courier new", monospace; font-size: 14px; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Copy it into your WIENROOT directory.
Regards
Peter Blaha
Am 13.02.2023 um 01:01 schrieb Tim Williams via Wien:
</pre><blockquote style="margin: 0em; padding: 0px 0px 0px 0.85em; color: rgb(160, 30, 30); border-left-width: 0.2em; border-left-style: solid; border-left-color: rgb(85, 85, 238); font-family: helvetica, arial, sans-serif; font-size: 14px;" class=""><pre style="font-family: courier, "courier new", monospace; font-size: 1em; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Hi,
I have upgraded to 23.1 and encountered an error running qtl
/running LAPW2 in parallel mode/
/STOP LAPW2 - FERMI; weights written/
/FERMI only/
/0.229u 0.063s 0:00.13 215.3%0+0k 0+1312io 0pf+0w/
/running QTL in parallel mode/
/calculating QTL's from parallel vectors/
*/so: Undefined variable./*
/0.015u 0.005s 0:00.01 100.0%0+0k 0+24io 0pf+0w/
/error: command /home/mcem-admin/wien2k/qtlpara qtl.def failed/
The SCF ran to convergence (parallel, 6 cores on one Intel machine).
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;" class="">The error somewhat resembles those previously present in x_lapw fixed </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;" class="">with the Github patches. “so” is defined in x_lapw (*set so*).</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class=""></pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;" class="">Happy to provide more details but is anyone aware of any need for a </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;" class="">patch in 23.1?</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; white-space: pre-wrap; word-wrap: break-word; margin: 0em;" class="">Many thanks,
Tim.</pre></blockquote><div class=""><br class=""></div><div class="">
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