<html><head></head><body><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div>Dear Gavin</div><div><br></div><div>Just to let you know that I applied the patches you suggested for the band structure and it worked. Thanks again. <br></div><div><br></div><div>Regards<br></div><div><br></div><div class="ydp6eb9fe9fsignature"><font style="font-family:bookman old style, new york, times, serif;" size="2"><span style="font-family:verdana, helvetica, sans-serif;">Israel</span><br><br></font><a href="http://www.mda.cinvestav.mx/" rel="nofollow" target="_blank"><span class="ydp6eb9fe9fyshortcuts" id="ydp6eb9fe9flw_1286380210_5"></span></a></div></div>
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On Thursday, June 21, 2018, 11:17:07 PM MDT, Gavin Abo <gsabo@crimson.ua.edu> wrote:
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<p>That is due to a known bug in WIEN2k 17.1 [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html</a>
]. It can be quite the effort to apply the fixes to WIEN2k 17.1
that are mentioned in the mailing list (such as those mentioned at
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17514.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17514.html</a>
,
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17448.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17448.html</a>
, and <a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1" rel="nofollow" target="_blank">https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1</a> ).
WIEN2k_18 is expected to be released soon [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17556.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17556.html</a>
]. So, you may want to wait and use that.<br clear="none">
</p>
<p>Regarding the w2web port, it depends on what you need. If each
user should not be messing with each others calculation files,
then the new port for each user sounds like the better option to
me. If each user all need to be working with the same
calculation, you could possibly create just one user account
dedicated just for WIEN2k and all users of the computer could
access that Linux account with the same username and password,
then all users have access to start w2web using one port with the
same w2web username and password. If each user does need separate
accounts, then it depends on who should have control of starting
w2web. If you install as root, then only root should be able to
start w2web. If installed in user X's account, then usually user
Y cannot start w2web, unless you setup file permissions to give
user Y access to the files in user X's account. The w2web can be
setup so that it is only accessible when you sit in front of the
computer at the keyboard (using localhost) or it be setup so that
is accessible anywhere in the world (using an ip address) if there
are no blocking firewalls. So any user should be able to use the
same w2web port locally or remotely, they just have to use the
same w2web username and password while their Linux account access
username and password are different. So in theory, there are many
possibilities for configuring w2web for multiple users.<br clear="none">
</p>
<p>However, WIEN2k calculations can be quite demanding when it comes
to hardware resources. It looks like you have a single desktop
(or single node) computer. An i7 processor has like 4-6 cores.
For small cells, maybe it could handle a few calculation by
multiple users. When you get to medium size cells, that hardware
might only be enough for one single user. You get to large cell
calculations, the calculation likely becomes not feasible or not
possible without using a multiple node cluster (multiple computers
connect with a GB switch [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14035.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14035.html</a>
] or a rack server (for example, the Alabama Supercomputer
Center's SGI UV has 268 cores! [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.asc.edu/hpc/services/hardware" rel="nofollow" target="_blank">https://www.asc.edu/hpc/services/hardware</a> ]). I thought I saw on
the Internet some high performance computing (HPC) clusters
offering free core hours, but I don't have a list of them. For
example, the Sabalcore HPC currently offers 1000 core hours for
free:</p>
<p><a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="http://www.sabalcore.com/hpc-in-the-cloud-for-academics/" rel="nofollow" target="_blank">http://www.sabalcore.com/hpc-in-the-cloud-for-academics/</a><br clear="none">
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<p>In addition to a cluster having more hardware resources (CPUs,
hard drives, RAM modules, etc.) to handle calculations by multiple
users, they also have special software (a queuing system) for
managing the calculations of multiple users. While it is possible
to use w2web with a cluster [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html</a>
], typically I haven't seen w2web used with them. One reason for
that might be that it may add a security vulnerability point [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://security.stackexchange.com/questions/178772/what-are-the-possible-ways-to-exploit-a-login-page" rel="nofollow" target="_blank">https://security.stackexchange.com/questions/178772/what-are-the-possible-ways-to-exploit-a-login-page</a>
]. Though, the main reason is likely because user's come to
prefer the convenience and control of using their native job
script [ <a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html" rel="nofollow" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a>
].</p>
<p>Another possible issue with multiple users on your own computer
may be that only one user can be logged on locally at a time
unless you have it setup so that multiple users can access it
using ssh [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://help.ubuntu.com/lts/serverguide/openssh-server.html" rel="nofollow" target="_blank">https://help.ubuntu.com/lts/serverguide/openssh-server.html</a> ]. An
advantage of using an HPC cluster is that there is usually a
specialist [
<a shape="rect" class="ydpd4dd2448yiv9412997020moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html</a>
] who takes care of the ssh setup, manages the system so that you
don't have to, and helps you to use it. I would recommend using
an HPC cluster for WIEN2k because of that and also because I
suspect small cells have been studied to death by researchers such
that you may be left with unstudied large cells. Yes, the
possible drawback of fights over computing time on the HPC cluster
at your local university, company, and/or computing center. The
search for a collaborator to use theirs. Been there and had some
experience with that. <br clear="none">
</p>
<p>Hopefully that helps and good luck.<br clear="none">
</p>
<div class="ydpd4dd2448yiv9412997020yqt0285924523" id="ydpd4dd2448yiv9412997020yqt62374"><div class="ydpd4dd2448yiv9412997020moz-cite-prefix">On 6/21/2018 2:57 PM, Sign In Alert
wrote:<br clear="none">
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<div><span><span id="ydpd4dd2448yiv9412997020ydpc0b320fbdivtagdefaultwrapper" style="font-size:12pt;">
</span></span><div style="margin-top:0;margin-bottom:0;">Good day</div>
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<div>I hope anyone can help me with the following
problems. <span><font face="Calibri,Helvetica,sans-serif" color="black" size="3"><span id="ydpd4dd2448yiv9412997020ydp2655827ddivtagdefaultwrapper" style="font-size:12pt;">I am
working with gfortran installed on linux mint
18.3, (16 GB RAM, 260 GB disk space, intel i7,
2.7 GHz) wien2k 17.1. <br clear="none">
</span></font></span></div>
<div><span><font face="Calibri,Helvetica,sans-serif" color="black" size="3"><span id="ydpd4dd2448yiv9412997020ydp2655827ddivtagdefaultwrapper" style="font-size:12pt;"><br clear="none">
</span></font></span></div>
<div><span><font face="Calibri,Helvetica,sans-serif" color="black" size="3"><span id="ydpd4dd2448yiv9412997020ydp2655827ddivtagdefaultwrapper" style="font-size:12pt;">I just
installed wien2k and it seems that the
installation went well. So I decided to test
the software reproducing the example from the
wien2k userguide about TiC. I followed all the
steps as indicated, the properties for the
DOS, electron charge and X-ray analysis worked
well but when I tried the band structured of
TiC the plot was not shown properly. According
to Dr. Blaha I did not generate the k-mesh or
did not executed x lapw1- band (which I did).
After generating the file k-band_list I
executed</span></font></span> the <b>x lapw1
-band. </b>But I hadn't noticed an error that
reads:</div>
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<span><span id="ydpd4dd2448yiv9412997020ydpc0b320fbdivtagdefaultwrapper" style="font-size:12pt;">
</span></span><pre style="margin-top:14pt;margin-bottom:14pt;">At line 75 of file modules_tmp_.F (unit = 5, file = 'israelperez.in1c')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/israelperez/Apps/Wien2k/lapw1c lapw1.def failed
</pre>
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<div>I have no idea what this error is about. I am
attaching the corresponding files for reference.
The executable lapwc and <span><span><span id="ydpd4dd2448yiv9412997020ydpc0b320fbdivtagdefaultwrapper" style="font-size:12pt;">lapw1.def</span></span></span>
exist in the Wien2k directory but
israelperez.in1c were created in a different
directory (i.e. israelperez, the home directory)
what can I do?<br clear="none">
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<div>Another problem is that<span><font face="Calibri,Helvetica,sans-serif" color="black" size="3"><span id="ydpd4dd2448yiv9412997020ydp55d08d0bdivtagdefaultwrapper" style="font-size:12pt;"> I
created another user account (where wien2k
is isntalled) and run userconfig_lapw1
for this account. My question here is:
should I run w2web and generate a new port
for each new user after executing
userconfig_lapw1? This is what I actually
did, as of now I am using one port for the
admin and another port for the
new user; is this ok or there is a way to
use the same port for all users?</span></font></span><br clear="none">
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<div>I would appreciate any comments you may have. <br clear="none">
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<div>Best regards<br clear="none">
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<div class="ydpd4dd2448yiv9412997020ydpa1abf58fsignature"><font style="font-family:bookman old style, new york, times, serif;" size="2"><span style="font-family:verdana, helvetica, sans-serif;">Israel</span><br clear="none">
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</blockquote></div>
</div></div><div class="ydpd4dd2448yqt0285924523" id="ydpd4dd2448yqt81696">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="nofollow" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div>
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