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<p>Thanks for reporting that the error was caused by the 2013
version of the Intel compiler.<br>
</p>
<p>In the article titled "WIEN2k: An APW+lo program for calculating
the properties of solids" by P. Blaha et al. [1], there is the
sentence:</p>
<p><i>The setup and execution of WIENNCM is as in WIEN2k; however
...</i><br>
</p>
<p>With the execution being the same, I would expect that the Band
Structure would use "x spaghetti" and that the DOS would still use
"x tetra".<br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://doi.org/10.1063/1.5143061">https://doi.org/10.1063/1.5143061</a></p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 12/14/2023 12:17 PM, Safikul Islam
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAK1-fjp+u2HyukqqZL2jh511Z9FWn3-pQneOEhuVWSzNxx0YRw@mail.gmail.com">
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<div dir="ltr">
<div dir="ltr">Dear Sir,
<div><br>
</div>
<div> The problem has been sorted out. The
error is due to the 2013 Intel compiler. I am now trying to
calculate band structure and dos using WIENncm. But I am not
finding any source. In the paper titled "
Ab initio electronic structure of metallized NiS2 in the
noncollinear magnetic phase" the band structure has been
calculated using WIENncm. I am not finding any commands for
the band structure calculation in the WIENncm manual. </div>
<div><br>
</div>
<div><br>
</div>
<div> Sir, how should I solve this problem?
Looking for our suggestions eagerly.</div>
<div><br>
</div>
<div>Kind Regards,</div>
<div>Safikul Islam</div>
<div><br>
</div>
<div><br>
</div>
<div> <br>
<br>
<br>
<br>
</div>
</div>
<br>
<img class="mailtrack-img" alt="" style="display:flex"
src="https://mailtrack.io/trace/mail/44736a09d67cbd0280c028a5b52fe03c2bbc4696.png?u=7959735"
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<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Dec 14, 2023 at
5:02 PM Safikul Islam <<a
href="mailto:safikul.physics1996@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">safikul.physics1996@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">Dear Sir,
<div><br>
</div>
<div> I am writing to you regarding the
calculations of WIENncm examples. I am trying to do a
test run of the given examples
(febcc,uo2_2k,uo2_3k,Mn3Sn). For example febcc it is
working fine but for other examples I am getting
errors while running WIENncm. The error is as
follows. </div>
<div><br>
</div>
<div>Error:</div>
<div>runncm with /home/safikul_akd/WIENNCM/WIENNCM<br>
in cycle 1 ETEST: 0 CTEST: 0<br>
LAPW0 END<br>
*** glibc detected ***
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free():
invalid pointer: 0x0000000002ad6d90 ***<br>
======= Backtrace: =========<br>
/lib64/libc.so.6[0x3ae0675e5e]<br>
/lib64/libc.so.6[0x3ae0678cad]<br>
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c]<br>
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b]<br>
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788]<br>
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a]<br>
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906]<br>
/lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20]<br>
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9]<br>
======= Memory map: ========<br>
00400000-00552000 r-xp 00000000 08:11 194416842
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c<br>
00752000-0075d000 rw-p 00152000 08:11 194416842
/home/safikul_akd/WIENNCM/WIENNCM/lapw1c<br>
0075d000-00893000 rw-p 00000000 00:00 0<br>
0277c000-03334000 rw-p 00000000 00:00 0
[heap]<br>
3ae0200000-3ae0220000 r-xp 00000000 08:02 6029314
/lib64/<a href="http://ld-2.12.so/"
rel="noreferrer" target="_blank"
moz-do-not-send="true">ld-2.12.so</a><br>
3ae0420000-3ae0421000 r--p 00020000 08:02 6029314
/lib64/<a href="http://ld-2.12.so/"
rel="noreferrer" target="_blank"
moz-do-not-send="true">ld-2.12.so</a><br>
3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314
/lib64/<a href="http://ld-2.12.so/"
rel="noreferrer" target="_blank"
moz-do-not-send="true">ld-2.12.so</a><br>
3ae0422000-3ae0423000 rw-p 00000000 00:00 0<br>
3ae0600000-3ae078b000 r-xp 00000000 08:02 6045824
/lib64/<a
href="http://libc-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libc-2.12.so</a><br>
3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824
/lib64/<a
href="http://libc-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libc-2.12.so</a><br>
3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824
/lib64/<a
href="http://libc-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libc-2.12.so</a><br>
3ae098e000-3ae0990000 rw-p 0018e000 08:02 6045824
/lib64/<a
href="http://libc-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libc-2.12.so</a><br>
3ae0990000-3ae0994000 rw-p 00000000 00:00 0<br>
3ae0a00000-3ae0a02000 r-xp 00000000 08:02 6029381
/lib64/<a
href="http://libdl-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libdl-2.12.so</a><br>
3ae0a02000-3ae0c02000 ---p 00002000 08:02 6029381
/lib64/<a
href="http://libdl-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libdl-2.12.so</a><br>
3ae0c02000-3ae0c03000 r--p 00002000 08:02 6029381
/lib64/<a
href="http://libdl-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libdl-2.12.so</a><br>
3ae0c03000-3ae0c04000 rw-p 00003000 08:02 6029381
/lib64/<a
href="http://libdl-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libdl-2.12.so</a><br>
3ae1200000-3ae1283000 r-xp 00000000 08:02 6045825
/lib64/<a
href="http://libm-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libm-2.12.so</a><br>
3ae1283000-3ae1482000 ---p 00083000 08:02 6045825
/lib64/<a
href="http://libm-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libm-2.12.so</a><br>
3ae1482000-3ae1483000 r--p 00082000 08:02 6045825
/lib64/<a
href="http://libm-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libm-2.12.so</a><br>
3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825
/lib64/<a
href="http://libm-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libm-2.12.so</a><br>
3ae6200000-3ae6216000 r-xp 00000000 08:02 6045828
/lib64/libgcc_s-4.4.7-20120601.so.1<br>
3ae6216000-3ae6415000 ---p 00016000 08:02 6045828
/lib64/libgcc_s-4.4.7-20120601.so.1<br>
3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828
/lib64/libgcc_s-4.4.7-20120601.so.1<br>
3d6aa00000-3d6aa17000 r-xp 00000000 08:02 6029317
/lib64/<a
href="http://libpthread-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libpthread-2.12.so</a><br>
3d6aa17000-3d6ac17000 ---p 00017000 08:02 6029317
/lib64/<a
href="http://libpthread-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libpthread-2.12.so</a><br>
3d6ac17000-3d6ac18000 r--p 00017000 08:02 6029317
/lib64/<a
href="http://libpthread-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libpthread-2.12.so</a><br>
3d6ac18000-3d6ac19000 rw-p 00018000 08:02 6029317
/lib64/<a
href="http://libpthread-2.12.so/" rel="noreferrer"
target="_blank" moz-do-not-send="true">libpthread-2.12.so</a><br>
3d6ac19000-3d6ac1d000 rw-p 00000000 00:00 0<br>
2ac95f915000-2ac95f917000 rw-p 00000000 00:00 0<br>
2ac95f917000-2ac95f9fc000 r-xp 00000000 08:02 2101679
/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so<br>
2ac95f9fc000-2ac95fbfc000 ---p 000e5000 08:02 2101679
/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so<br>
2ac95fbfc000-2ac95fc07000 rw-p 000e5000 08:02 2101679
/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so<br>
2ac95fc07000-2ac95fc2f000 rw-p 00000000 00:00 0<br>
2ac95fc2f000-2ac960164000 r-xp 00000000 08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so<br>
2ac960164000-2ac960363000 ---p 00535000 08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so<br>
2ac960363000-2ac960365000 r--p 00534000 08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so<br>
2ac960365000-2ac960371000 rw-p 00536000 08:02 2119734
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so<br>
2ac960371000-2ac960377000 rw-p 00000000 00:00 0<br>
2ac960377000-2ac961022000 r-xp 00000000 08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so<br>
2ac961022000-2ac961222000 ---p 00cab000 08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so<br>
2ac961222000-2ac961223000 r--p 00cab000 08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so<br>
2ac961223000-2ac96135d000 rw-p 00cac000 08:02 2119752
/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so<br>
.....................................................................................................................................................................................................................................................................</div>
<div><br>
</div>
<div><br>
</div>
<div>Sir I request to you to please help me to sort out
this problem.</div>
<div><br>
</div>
<div>Kind Regards,</div>
<div>Safikul Islam<br>
<br>
<br>
<br>
</div>
<br>
</div>
<br>
<img alt="" style="display: flex;"
src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7"
moz-do-not-send="true" width="0" height="0">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Nov 19, 2023
at 10:44 AM Safikul Islam <<a
href="mailto:safikul.physics1996@gmail.com"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">safikul.physics1996@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">Dear Sir,
<div><br>
</div>
<div> Even though I have added the
path for WIENncm the error persists. Here is my
bashrc file. How will I add the path of WEIN2k
and WIENncm simultaneously?</div>
<div>......................................................................................................................................</div>
<div># added by WIEN2k: BEGIN<br>
#
--------------------------------------------------------<br>
alias lsi="ls -aslp *.in*"<br>
alias lso="ls -aslp *.output*"<br>
alias lsd="ls -aslp *.def"<br>
alias lsc="ls -aslp *.clm*"<br>
alias lss="ls -aslp *.scf* */*.scf"<br>
alias lse="ls -aslp *.error"<br>
alias LS="ls -aslp | grep /"<br>
alias pslapw="ps -ef |grep "lapw""<br>
alias cdw="cd /home/19ph92r03/WIEN2k"<br>
export OMP_NUM_THREADS=1<br>
#export LD_LIBRARY_PATH=.....<br>
export EDITOR="gedit"<br>
export SCRATCH=./<br>
#export
WIENROOT=/scratch/19ph92r03/safikul/wien2k<br>
export
WIENROOT=/scratch/19ph92r03/safikul/WIENNCM/WIENNCM<br>
export W2WEB_CASE_BASEDIR=/home/19ph92r03/WIEN2k<br>
export
STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin<br>
export PDFREADER=acroread<br>
export
PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.<br>
export OCTAVE_EXEC_PATH=${PATH}::<br>
export OCTAVE_PATH=${STRUCTEDIT_PATH}::<br>
<br>
export PATH=$PATH:$WIENROOT:.<br>
ulimit -s unlimited<br>
alias octave="octave -p $OCTAVE_PATH"<br>
# --- BERRYPI START ---<br>
export
BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI<br>
export BERRYPI_PYTHON=/usr/bin/python2.7<br>
alias berrypi="${BERRYPI_PYTHON}
${BERRYPI_PATH}/berrypi"<br>
# --- BERRYPI END ---<br>
#
--------------------------------------------------------<br>
# added by WIEN2k: END...........................................................................................................................................................</div>
<div><br>
</div>
<div><br>
</div>
<div>with kind regards,</div>
<div>Safikul Islam</div>
<div><br>
</div>
<div><br>
<br>
<br>
<br>
</div>
</div>
<br>
<br clear="all">
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div style="color:rgb(136,136,136)"><font
color="#cc0000"><b>SAFIKUL ISLAM</b></font><br
style="color:rgb(34,34,34)">
<div style="color:rgb(34,34,34)">
<div>
<div>
<div>
<div><span
style="font-family:georgia,serif"><font
color="#0000ff">[Ph.D Research
Scholar]</font></span></div>
<div>
<div><span
style="font-family:georgia,serif"><font color="#0000ff">---------------------------------------------------</font></span></div>
<font color="#0000ff"><span
style="font-family:georgia,serif"></span></font></div>
</div>
<div><span
style="font-family:georgia,serif"><font
color="#0000ff">Department of
Physics.<br>
</font></span></div>
</div>
<div><span
style="font-family:georgia,serif"><font
color="#0000ff">Indian Institute of
Technology, <br>
Kharagpur.<br>
</font></span></div>
</div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">West Bengal, India.<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff"><u>Pin Code</u>:-
721302.<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">---------------------------------------------------<br>
<u>Contact</u>:- 9832979985</font></span></div>
</div>
</div>
</div>
</div>
<img alt="" style="display: flex;"
src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7"
moz-do-not-send="true" width="0" height="0"></div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div style="color:rgb(136,136,136)"><font
color="#cc0000"><b>SAFIKUL ISLAM</b></font><br
style="color:rgb(34,34,34)">
<div style="color:rgb(34,34,34)">
<div>
<div>
<div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">[Ph.D Research
Scholar]</font></span></div>
<div>
<div><span
style="font-family:georgia,serif"><font
color="#0000ff">---------------------------------------------------</font></span></div>
<font color="#0000ff"><span
style="font-family:georgia,serif"></span></font></div>
</div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">Department of Physics.<br>
</font></span></div>
</div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">Indian Institute of
Technology, <br>
Kharagpur.<br>
</font></span></div>
</div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">West Bengal, India.<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff"><u>Pin Code</u>:- 721302.<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">---------------------------------------------------<br>
<u>Contact</u>:- 9832979985</font></span></div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div style="color:rgb(136,136,136)"><font color="#cc0000"><b>SAFIKUL
ISLAM</b></font><br style="color:rgb(34,34,34)">
<div style="color:rgb(34,34,34)">
<div>
<div>
<div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">[Ph.D Research Scholar]</font></span></div>
<div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">---------------------------------------------------</font></span></div>
<font color="#0000ff"><span
style="font-family:georgia,serif"></span></font></div>
</div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">Department of Physics.<br>
</font></span></div>
</div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">Indian Institute of Technology, <br>
Kharagpur.<br>
</font></span></div>
</div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">West Bengal, India.<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff"><u>Pin Code</u>:- 721302.<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font
color="#0000ff">---------------------------------------------------<br>
<u>Contact</u>:- 9832979985</font></span></div>
</div>
</div>
</div>
</div>
</div>
<span style="white-space: pre-wrap">
</span></blockquote>
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