<div dir="ltr"><div dir="ltr">Dear Sir,<div><br></div><div>              Thank you so much for the help. For the band structure calculations  I have followed your suggestions and executed the commands( xncm lapw1 -band > made a case.insp file>xncm spaghetti) one after another. It works nicely. I have to check that it is correctly detecting the magnetic space group of the non-collinear magnetic structure. The same procedure( xncm lapw2 -qtl>configure_int_lapw>xncm tetra) I am following to calculate dos structure. While executing "xncm lapw2 -qtl" I am getting an error message : "FERMI -error." Looking forward to your suggestions for the dos calculations.</div><div><br></div><div>Kind Regards,</div><div>Safikul Islam</div><div><br></div><div><br><br></div></div><br><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/25e1e2e38bf22ff27f56f78c25db9a74742d4cd4.png?u=7959735"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Dec 15, 2023 at 10:10 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 getting errors while executing "x tetra" for dos and "x spaghetti" for band structure calculations with WIENNCM. Perhaps the executing commands for WIENNCM are different from WIEN2k commands to calculate band and dos. Eagerly waiting for your suggestions for sorting out this problem.</div><div><br></div><div>Kind Regards,</div><div>Safikul Islam<br><br><br><br></div></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 Fri, Dec 15, 2023 at 12:47 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>                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" alt="" style="display: flex;" src="data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7"><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" 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>               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>
</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>