<p dir="ltr">I use Wien 12.1. All my mBJ calculations have same error. :(</p>
<div class="gmail_quote">22 Ağu 2014 00:30 tarihinde "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> yazdı:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>What Wien2k version is this occurring
with? I 'assume' you are using 13.1. Hopefully, you are not
using 12.1, because mBJ sometimes did not work in that older
version due to a bug [ <a href="http://www.wien2k.at/reg_user/updates/" target="_blank">http://www.wien2k.at/reg_user/updates/</a> ].<br>
<br>
What Intel Fortran compiler version are you using? I suspect that
the problem is caused by the compiler making a bad lapw0
executable. That might happen if the compiler has a bug or bad
compiler settings are used [
<a href="http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html</a>
].<br>
<br>
Of course, the segmentation fault [
<a href="http://en.wikipedia.org/wiki/Segmentation_fault" target="_blank">http://en.wikipedia.org/wiki/Segmentation_fault</a> ] might also
happen because of other things like not having enough random
access memory (RAM) [
<a href="https://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/" target="_blank">https://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/</a>
]. Do you have enough free memory [
<a href="http://www.cyberciti.biz/faq/linux-check-memory-usage/" target="_blank">http://www.cyberciti.biz/faq/linux-check-memory-usage/</a> ]?<br>
<br>
Is your Linux 32 or 64 bit? Traditionally, 32 bit Linux cannot
recognize more than 4 GB of RAM, even though you might have more
physical memory than that in your computer case. Though, some
modern Linux distributions can get around that [
<a href="http://linuxlookup.com/howto/use_more_4gb_memory_ubuntu_linux_32_bit" target="_blank">http://linuxlookup.com/howto/use_more_4gb_memory_ubuntu_linux_32_bit</a>
].<br>
<br>
I think it is not likely a problem with your calculation setup and
steps, or your other mBJ calculations run fine except this one?<br>
<br>
On 8/21/2014 1:40 PM, hüsnü kara wrote:<br>
</div>
<blockquote type="cite">
<p dir="ltr">forrtl: severe (174): SIGSEGV, segmentation fault
occurred Image PC Routine Line Source libifcore.so.5
00002AAAAC9BD1F8 Unknown Unknown Unknown libifcore.so.5
00002AAAAC9E58F8 Unknown Unknown Unknown libifcore.so.5
00002AAAACA12CFC Unknown Unknown Unknown libifcore.so.5
00002AAAACA108AA Unknown Unknown Unknown lapw0 0000000000444DA5
MAIN__ <font color="#ff0000">885 lapw0.F lapw0 </font>0000000000401D7C
Unknown Unknown Unknown libc.so.6 0000003B17821A05 Unknown
Unknown Unknown lapw0 0000000000401C79 Unknown Unknown Unknown
> stop error</p>
<div class="gmail_quote">21 Ağu 2014 22:38 tarihinde <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>>
yazdı:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
What do you mean by "It doesn't work"? Which problem occurs?<br>
<br>
<br>
On Thu, 21 Aug 2014, hüsnü kara wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien Users,<br>
<br>
I tried to get mBJ Calculation for non-polarized case.<br>
1- StructGen<br>
2- Initialization Calc.<br>
3- Run Scf<br>
4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ)
for band gaps<br>
<br>
It doesn't work. Please. Insides of some files are below:<br>
<br>
<br>
inm.vresp:<br>
<br>
PRATT 0.0 NO (BROYD/PRATT, extra charge (+1 for
additional e), norm)<br>
1.00 mixing FACTOR for BROYD/PRATT scheme<br>
1.00 1.00 PW and CLM-scaling factors<br>
9999 8 idum, HISTORY<br>
<br>
in0:<br>
<br>
TOT 28 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ,
29:revTPSS, 46:HTBS)<br>
R2V IFFT (R2V)<br>
60 60 60 1.00 1 min IFFT-parameters, enhancement
factor, iprint<br>
<br>
in0_grr:<br>
<br>
TOT 50 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ,
29:revTPSS, 46:HTBS)<br>
R2V IFFT (R2V)<br>
60 60 60 1.00 1 min IFFT-parameters, enhancement
factor, iprint<br>
<br>
inm:<br>
<br>
PRATT 0.0 YES (BROYD/PRATT, extra charge (+1 for
additional e), norm)<br>
0.20 mixing FACTOR for BROYD/PRATT scheme<br>
1.00 1.00 PW and CLM-scaling factors<br>
9999 8 idum, HISTORY<br>
<br>
r2V:<br>
<br>
exchange correlation potential BY 15.
ITERATION (NORM: CLM=CLM*R*R)<br>
<br>
<br>
ATOMNUMBER = 1<br>
NUMBER OF LM 5<br>
<br>
<br>
VLM(R) FOR L 0 M= 0<br>
<br>
-6.053303198190E-08-6.272629454912E-08-6.499597625308E-08-6.735637908397E-08<br>
-6.982050077048E-08-7.237554738482E-08-7.503021850388E-08-7.779474999582E-08<br>
-8.066836205066E-08-8.365904124296E-08-8.677068320155E-08-9.000927700758E-08<br>
............................................................................................................................................<br>
............................................................................................................................................<br>
<br>
<br>
<br>
Are there any problems in these files?<br>
<br>
Best regards,<br>
--<br>
<br>
Hüsnü Kara<br>
</blockquote>
</blockquote>
</div>
</blockquote>
<br>
</div>
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