[Wien] WIENncm installation error
Peter Blaha
peter.blaha at tuwien.ac.at
Sat Dec 16 20:22:06 CET 2023
Probably the "trivial" beginners error:
x lapw1 -band "overwrites" case.vector and the qtls for tetra
cannot be calculated.
When you want to calculate the qtl-file for spaghetti, you need the
-band switch for x lapw2 !
Otherwise you must recreate case.vector on the tetrahedral mesh (x lapw1)
And now you must translate my syntax to wienncm ......
Am 16.12.2023 um 13:40 schrieb Safikul Islam:
> 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 <mailto: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
> <mailto: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
> <mailto: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 <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.physics1996 at gmail.com
> <mailto: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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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
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