Dear Sir, 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.
Sir, how should I solve this problem? Looking for our suggestions eagerly. Kind Regards, Safikul Islam On Thu, Dec 14, 2023 at 5:02 PM Safikul Islam <safikul.physics1...@gmail.com> wrote: > Dear Sir, > > 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. > > Error: > runncm with /home/safikul_akd/WIENNCM/WIENNCM > in cycle 1 ETEST: 0 CTEST: 0 > LAPW0 END > *** glibc detected *** /home/safikul_akd/WIENNCM/WIENNCM/lapw1c: free(): > invalid pointer: 0x0000000002ad6d90 *** > ======= Backtrace: ========= > /lib64/libc.so.6[0x3ae0675e5e] > /lib64/libc.so.6[0x3ae0678cad] > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x488e5c] > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x435b4b] > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x441788] > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x43036a] > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x403906] > /lib64/libc.so.6(__libc_start_main+0x100)[0x3ae061ed20] > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c[0x4037d9] > ======= Memory map: ======== > 00400000-00552000 r-xp 00000000 08:11 194416842 > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c > 00752000-0075d000 rw-p 00152000 08:11 194416842 > /home/safikul_akd/WIENNCM/WIENNCM/lapw1c > 0075d000-00893000 rw-p 00000000 00:00 0 > 0277c000-03334000 rw-p 00000000 00:00 0 > [heap] > 3ae0200000-3ae0220000 r-xp 00000000 08:02 6029314 > /lib64/ld-2.12.so > 3ae0420000-3ae0421000 r--p 00020000 08:02 6029314 > /lib64/ld-2.12.so > 3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314 > /lib64/ld-2.12.so > 3ae0422000-3ae0423000 rw-p 00000000 00:00 0 > 3ae0600000-3ae078b000 r-xp 00000000 08:02 6045824 > /lib64/libc-2.12.so > 3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824 > /lib64/libc-2.12.so > 3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824 > /lib64/libc-2.12.so > 3ae098e000-3ae0990000 rw-p 0018e000 08:02 6045824 > /lib64/libc-2.12.so > 3ae0990000-3ae0994000 rw-p 00000000 00:00 0 > 3ae0a00000-3ae0a02000 r-xp 00000000 08:02 6029381 > /lib64/libdl-2.12.so > 3ae0a02000-3ae0c02000 ---p 00002000 08:02 6029381 > /lib64/libdl-2.12.so > 3ae0c02000-3ae0c03000 r--p 00002000 08:02 6029381 > /lib64/libdl-2.12.so > 3ae0c03000-3ae0c04000 rw-p 00003000 08:02 6029381 > /lib64/libdl-2.12.so > 3ae1200000-3ae1283000 r-xp 00000000 08:02 6045825 > /lib64/libm-2.12.so > 3ae1283000-3ae1482000 ---p 00083000 08:02 6045825 > /lib64/libm-2.12.so > 3ae1482000-3ae1483000 r--p 00082000 08:02 6045825 > /lib64/libm-2.12.so > 3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825 > /lib64/libm-2.12.so > 3ae6200000-3ae6216000 r-xp 00000000 08:02 6045828 > /lib64/libgcc_s-4.4.7-20120601.so.1 > 3ae6216000-3ae6415000 ---p 00016000 08:02 6045828 > /lib64/libgcc_s-4.4.7-20120601.so.1 > 3ae6415000-3ae6416000 rw-p 00015000 08:02 6045828 > /lib64/libgcc_s-4.4.7-20120601.so.1 > 3d6aa00000-3d6aa17000 r-xp 00000000 08:02 6029317 > /lib64/libpthread-2.12.so > 3d6aa17000-3d6ac17000 ---p 00017000 08:02 6029317 > /lib64/libpthread-2.12.so > 3d6ac17000-3d6ac18000 r--p 00017000 08:02 6029317 > /lib64/libpthread-2.12.so > 3d6ac18000-3d6ac19000 rw-p 00018000 08:02 6029317 > /lib64/libpthread-2.12.so > 3d6ac19000-3d6ac1d000 rw-p 00000000 00:00 0 > 2ac95f915000-2ac95f917000 rw-p 00000000 00:00 0 > 2ac95f917000-2ac95f9fc000 r-xp 00000000 08:02 2101679 > /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so > 2ac95f9fc000-2ac95fbfc000 ---p 000e5000 08:02 2101679 > /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so > 2ac95fbfc000-2ac95fc07000 rw-p 000e5000 08:02 2101679 > /opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64/libiomp5.so > 2ac95fc07000-2ac95fc2f000 rw-p 00000000 00:00 0 > 2ac95fc2f000-2ac960164000 r-xp 00000000 08:02 2119734 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so > 2ac960164000-2ac960363000 ---p 00535000 08:02 2119734 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so > 2ac960363000-2ac960365000 r--p 00534000 08:02 2119734 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so > 2ac960365000-2ac960371000 rw-p 00536000 08:02 2119734 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_lp64.so > 2ac960371000-2ac960377000 rw-p 00000000 00:00 0 > 2ac960377000-2ac961022000 r-xp 00000000 08:02 2119752 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so > 2ac961022000-2ac961222000 ---p 00cab000 08:02 2119752 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so > 2ac961222000-2ac961223000 r--p 00cab000 08:02 2119752 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so > 2ac961223000-2ac96135d000 rw-p 00cac000 08:02 2119752 > /opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64/libmkl_intel_thread.so > > ..................................................................................................................................................................................................................................................................... > > > Sir I request to you to please help me to sort out this problem. > > Kind Regards, > Safikul Islam > > > > > > On Sun, Nov 19, 2023 at 10:44 AM Safikul Islam < > safikul.physics1...@gmail.com> wrote: > >> Dear Sir, >> >> 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? >> >> ...................................................................................................................................... >> # added by WIEN2k: BEGIN >> # -------------------------------------------------------- >> alias lsi="ls -aslp *.in*" >> alias lso="ls -aslp *.output*" >> alias lsd="ls -aslp *.def" >> alias lsc="ls -aslp *.clm*" >> alias lss="ls -aslp *.scf* */*.scf" >> alias lse="ls -aslp *.error" >> alias LS="ls -aslp | grep /" >> alias pslapw="ps -ef |grep "lapw"" >> alias cdw="cd /home/19ph92r03/WIEN2k" >> export OMP_NUM_THREADS=1 >> #export LD_LIBRARY_PATH=..... >> export EDITOR="gedit" >> export SCRATCH=./ >> #export WIENROOT=/scratch/19ph92r03/safikul/wien2k >> export WIENROOT=/scratch/19ph92r03/safikul/WIENNCM/WIENNCM >> export W2WEB_CASE_BASEDIR=/home/19ph92r03/WIEN2k >> export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin >> export PDFREADER=acroread >> export >> PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:. >> export OCTAVE_EXEC_PATH=${PATH}:: >> export OCTAVE_PATH=${STRUCTEDIT_PATH}:: >> >> export PATH=$PATH:$WIENROOT:. >> ulimit -s unlimited >> alias octave="octave -p $OCTAVE_PATH" >> # --- BERRYPI START --- >> export BERRYPI_PATH=$WIENROOT/SRC_BerryPI/BerryPI >> export BERRYPI_PYTHON=/usr/bin/python2.7 >> alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi" >> # --- BERRYPI END --- >> # -------------------------------------------------------- >> # added by WIEN2k: END >> >> ........................................................................................................................................................... >> >> >> with kind regards, >> Safikul Islam >> >> >> >> >> >> >> >> >> -- >> *SAFIKUL ISLAM* >> [Ph.D Research Scholar] >> --------------------------------------------------- >> Department of Physics. >> Indian Institute of Technology, >> Kharagpur. >> West Bengal, India. >> *Pin Code*:- 721302. >> --------------------------------------------------- >> *Contact*:- 9832979985 >> > > > -- > *SAFIKUL ISLAM* > [Ph.D Research Scholar] > --------------------------------------------------- > Department of Physics. > Indian Institute of Technology, > Kharagpur. > West Bengal, India. > *Pin Code*:- 721302. > --------------------------------------------------- > *Contact*:- 9832979985 > -- *SAFIKUL ISLAM* [Ph.D Research Scholar] --------------------------------------------------- Department of Physics. Indian Institute of Technology, Kharagpur. West Bengal, India. *Pin Code*:- 721302. --------------------------------------------------- *Contact*:- 9832979985
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