<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 width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/44736a09d67cbd0280c028a5b52fe03c2bbc4696.png?u=7959735"><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">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">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">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">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">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">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">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">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">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">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">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">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">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">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">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">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">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">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">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">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 width="0" height="0" alt="" style="display: flex;" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7"><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">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>...........................................................................................................................................................</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 width="0" height="0" alt="" style="display: flex;" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7"></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>