[Wien] WIENncm installation error
Safikul Islam
safikul.physics1996 at gmail.com
Sat Dec 16 13:40:27 CET 2023
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.physics1996 at 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.physics1996 at 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.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
>>
>
>
> --
> *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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