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<div class="moz-cite-prefix">Your WIEN2k is most likely properly
installed. That is because you usually don't see the QTL-B Error
and cannot allocate array messages when it is NOT properly
installed. Also, it sounds like the second calculation in your
description ran fine.<br>
<br>
Users frequently encounter the QTL-B Error. If you search the
mail archive [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/</a> ],
you should find posts to help with that error. For example:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html</a><br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html</a><br>
<br>
The Cannot allocate array is most likely because the calculation
requires a lot of random access memory (RAM) and your computer
doesn't have enough of it [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07052.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07052.html</a>
]. I don't see below a mention of whether you compiled WIEN2k as
32 or 64 bit. If 32 bit, the memory allocation is limited to 2 GB
unless you recompile as 64 bit under a 64 bit Linux operating
system on computer hardware with more than 4 GB RAM [
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/269131">https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/269131</a>
,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05586.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05586.html</a>
].<br>
<br>
The segmentation fault error might also be because you ran out of
computer memory. Though, the SIGSEGV, segmentation fault error
could be caused by something else [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14476.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14476.html</a>
].<br>
<br>
Reasons for the differences in computed values could be 1)
slightly different input parameters, 2) changes to the WIEN2k
code, or 3) computation with different hardware and software [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12889.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12889.html</a>
]. <br>
<br>
1) A survey of 1500 researchers showed that 70% tried and failed
to reproduce someone else’s published results [
<a class="moz-txt-link-freetext" href="http://ijobs.rutgers.edu/wordpress/2016/10/13/tips-and-best-practices-for-writing-a-scientific-paper-dr-eric-prager/#sthash.j85HdlFg.dpbs">http://ijobs.rutgers.edu/wordpress/2016/10/13/tips-and-best-practices-for-writing-a-scientific-paper-dr-eric-prager/#sthash.j85HdlFg.dpbs</a>
]. So I wouldn't be surprised if the authors accidentally or
intentionally left out details needed to reproduce the results of
their publication. Many of the journals have a page limitation.
Usually, there is a corresponding author email address in the
published paper for requesting those additional details.<br>
<br>
2) One example I can think of to illustrate changes to the WIEN2k
code is the default mixer scheme. In WIEN2k 10.1, MSEC1 was the
default written by lstart in case.inm, but MSR1 became the default
starting with WIEN2k 11.1 as the update page shows [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a> ]. So even if
the same struct file parameters where used in WIEN2k 10.1 and
16.1, the same mixer calculation as 10.1 won't be performed in
16.1 unless MSR1 in case.inm is changed to MSEC1.<br>
<br>
3) One example of different software is the FFT library that
WIEN2k depends on. It is possible that slightly (or largely, if
there is serious bug) different values might be obtained as
results depending on the version used [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08066.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08066.html</a>
]. <br>
<br>
Some other examples where a different software version could have
been used are the mkl (lapack and blas) and mpi library (Intel MPI
or Open MPI).<br>
<br>
On 2/11/2017 3:10 AM, Rajneesh Chaurasiya wrote:<br>
</div>
<blockquote
cite="mid:CAOsEhO8wcmko6A74fOthxaDaWqjx_DhAT6+Sc07eqbEFhOF7KA@mail.gmail.com"
type="cite">
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<div>Dear Wien2k user, <br>
<br>
can any one tell me, how to check that wien2k is installed
properly or not...because when i am trying reproduce data of
published paper then it gives QTLB -error, segmentation
fault error, Cannot allocate array - overflow on array size
and many more..<br>
what will be the possible cases for these error ...while i
am using the same lattice parameter, RMT and other input
parameter mention in the published paper..<br>
<br>
</div>
one more doubt related to the properties ....one author has
been published the paper one particular material and reported
band gap value of 1.2eV but i found 1eV while i am using the
same input parameter reported in published paper..<br>
<br>
</div>
<div>these all above papers used wien2k code to compute the
properties...<br>
<br>
<br>
</div>
What will be the possible reason?????<br clear="all">
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<div><br>
-- <br>
<div class="gmail_signature">
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<div>
<div dir="ltr">Thanks & Regards
<div>Rajneesh Chaurasiya</div>
<div>Research Scholar<br>
</div>
<div>IIT Jodhpur, India<br>
</div>
<div>Mob. No. +91-9584499697<br>
+91-7610950803<br>
</div>
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