[Wien] WIENncm installation error

Thu Dec 14 20:17:14 CET 2023

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.physics1996 at 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.physics1996 at 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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