Thanks for reporting that the error was caused by the 2013 version of
the Intel compiler.
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:
/The setup and execution of WIENNCM is as in WIEN2k; however .../
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".
[1] https://doi.org/10.1063/1.5143061
Kind Regards,
Gavin
WIEN2k user
On 12/14/2023 12:17 PM, Safikul Islam 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> 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> 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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