Dear Sir,
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.
Kind Regards,
Safikul Islam
On Fri, Dec 15, 2023 at 10:10 PM Safikul Islam
<safikul.physics1...@gmail.com <mailto:safikul.physics1...@gmail.com>>
wrote:
Dear Sir,
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.
Kind Regards,
Safikul Islam
On Fri, Dec 15, 2023 at 12:47 AM Safikul Islam
<safikul.physics1...@gmail.com
<mailto:safikul.physics1...@gmail.com>> wrote:
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
<mailto: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 <http://ld-2.12.so/>
3ae0420000-3ae0421000 r--p 00020000 08:02 6029314
/lib64/ld-2.12.so <http://ld-2.12.so/>
3ae0421000-3ae0422000 rw-p 00021000 08:02 6029314
/lib64/ld-2.12.so <http://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 <http://libc-2.12.so/>
3ae078b000-3ae098a000 ---p 0018b000 08:02 6045824
/lib64/libc-2.12.so <http://libc-2.12.so/>
3ae098a000-3ae098e000 r--p 0018a000 08:02 6045824
/lib64/libc-2.12.so <http://libc-2.12.so/>
3ae098e000-3ae0990000 rw-p 0018e000 08:02 6045824
/lib64/libc-2.12.so <http://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 <http://libdl-2.12.so/>
3ae0a02000-3ae0c02000 ---p 00002000 08:02 6029381
/lib64/libdl-2.12.so <http://libdl-2.12.so/>
3ae0c02000-3ae0c03000 r--p 00002000 08:02 6029381
/lib64/libdl-2.12.so <http://libdl-2.12.so/>
3ae0c03000-3ae0c04000 rw-p 00003000 08:02 6029381
/lib64/libdl-2.12.so <http://libdl-2.12.so/>
3ae1200000-3ae1283000 r-xp 00000000 08:02 6045825
/lib64/libm-2.12.so <http://libm-2.12.so/>
3ae1283000-3ae1482000 ---p 00083000 08:02 6045825
/lib64/libm-2.12.so <http://libm-2.12.so/>
3ae1482000-3ae1483000 r--p 00082000 08:02 6045825
/lib64/libm-2.12.so <http://libm-2.12.so/>
3ae1483000-3ae1484000 rw-p 00083000 08:02 6045825
/lib64/libm-2.12.so <http://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
<http://libpthread-2.12.so/>
3d6aa17000-3d6ac17000 ---p 00017000 08:02 6029317
/lib64/libpthread-2.12.so
<http://libpthread-2.12.so/>
3d6ac17000-3d6ac18000 r--p 00017000 08:02 6029317
/lib64/libpthread-2.12.so
<http://libpthread-2.12.so/>
3d6ac18000-3d6ac19000 rw-p 00018000 08:02 6029317
/lib64/libpthread-2.12.so
<http://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
<mailto: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
--
*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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