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<p>Yes, I can confirm this fix. <br>
</p>
<p>(I could not reproduce the problem, because I already had applied
this fix in my sources. This was done during the busy workshop,and
I forgot to document it).</p>
<p>Thanks for the solution.</p>
<p>Peter Blaha<br>
</p>
<div class="moz-cite-prefix">Am 28.05.2024 um 07:27 schrieb Gavin
Abo:<br>
</div>
<blockquote type="cite"
cite="mid:a216318c-37fb-4a6d-af75-3408900ed412@gmail.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p><font face="Times New Roman">I think I found the cause of the
runtime gfortran compiled lapw0 error given in the previous
post below.</font></p>
<p><font face="Times New Roman">In SRC_lapw0/lapw0.F of WIEN2k
23.2 on line 2645, there is:</font></p>
<p><font face="Times New Roman">IF(GGA_SWITCH .eqv. .TRUE.)
allocate( CFFT_STR_GGA(iff1,iff2,iff3,1:9) )<br>
</font></p>
<p><font face="Times New Roman">Also, on line 2651, there is:<br>
</font></p>
<p><font face="Times New Roman">IF(GGA_SWITCH .eqv. .TRUE.)
allocate( CFFT_STR_GGA(1,1,1,1:9) )</font></p>
<p><font face="Times New Roman">One of the above two allocates </font><font
face="Times New Roman">CFFT_STR_GGA which should explain why
there is no issue when its a GGA calculation.<br>
</font></p>
<p><font face="Times New Roman">However, where the error seems to
be happening with LDA </font><font face="Times New Roman">is
on line 2655 having:<br>
</font></p>
<p><font face="Times New Roman">CFFT_STR_GGA = ZEROC<br>
</font></p>
<p><font face="Times New Roman">The cause seems to be </font><font
face="Times New Roman">CFFT_STR_GGA being used without being
allocated in the LDA case (or more broadly when its not a GGA
case). The error goes away if the line 2655 is changed to:<br>
</font></p>
<p><font face="Times New Roman">IF(GGA_SWITCH .eqv. .TRUE.) </font><font
face="Times New Roman">CFFT_STR_GGA = ZEROC</font></p>
<p><font face="Times New Roman">Could another person confirm that
as a solution or see a better fix for it?</font></p>
<p><font face="Times New Roman">Thanks,</font></p>
<font face="Times New Roman">Gavin</font><br>
<font face="Times New Roman">WIEN2k user<br>
</font>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 5/25/2024 8:16 AM, 夏宇阳 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:753572076.1875633.1716646571990.JavaMail.zimbra@sjtu.edu.cn">
<pre class="moz-quote-pre" wrap="">Dear all,
I cannot use the Vxc option LDA to calculate any struct(i have tried different materials). Everything is fine when doing init, but there is an error in scf.
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x7c1f5223960 in ???
#1 0x7c1f5222ac5 in ???
#2 0x7c1f4e4251f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3 0x7c1f4fa1082 in ???
at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394
#4 0x58fced8efc47 in ???
#5 0x58fced88680e in ???
#6 0x7c1f4e29d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#7 0x7c1f4e29e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#8 0x58fced886834 in ???
#9 0xffffffffffffffff in ???
Segmentation fault (core dumped)
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on the pdf files provided by Gavin Abo to install wien2k.
And Other options have no problem.
Is there anyone have the same problem? How can i solve it?
Looking forward to your reply.
Best wishes!
Yuyang.
</pre>
</blockquote>
<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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