Re: [Wien] errors @ wien2k_21.1 compilation

[venkatesh chandragiri]

Dear Prof. Marks,

thanks for your reply. I have searched in the internet and tried to solve
it.  But yet it is not solved . Whenever I tried with " export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/glibc-2.14/build ", there is an error
as shown in below. Can you suggest me what are steps to be followed to
solve this issue. I am also requesting wien2k users to help me to solve
this issue.

thanks

venkatesh
=

[isuch@delta-cluster ~]$ export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/glibc-2.14/build
[isuch@delta-cluster ~]$ locale
locale: Cannot set LC_CTYPE to default locale: No such file or directory
locale: Cannot set LC_MESSAGES to default locale: No such file or directory
locale: Cannot set LC_ALL to default locale: No such file or directory
LANG=en_US.UTF-8
LC_CTYPE="en_US.UTF-8"
LC_NUMERIC="en_US.UTF-8"
LC_TIME="en_US.UTF-8"
LC_COLLATE="en_US.UTF-8"
LC_MONETARY="en_US.UTF-8"
LC_MESSAGES="en_US.UTF-8"
LC_PAPER="en_US.UTF-8"
LC_NAME="en_US.UTF-8"
LC_ADDRESS="en_US.UTF-8"
LC_TELEPHONE="en_US.UTF-8"
LC_MEASUREMENT="en_US.UTF-8"
LC_IDENTIFICATION="en_US.UTF-8"
LC_ALL=en_US.UTF-8
[isuch@delta-cluster ~]$


 /etc/environment  is empty

 /usr/bin contains locale



echo "en_US.UTF-8 UTF-8" > /etc/locale.gen
echo "fr_FR.UTF-8 UTF-8" >> /etc/locale.gen
locale-gen

but don't have the locale.gen file at /etc/




echo "LC_ALL=en_US.UTF-8" >> /etc/environment
echo "en_US.UTF-8 UTF-8" >> /etc/locale.gen
echo "LANG=en_US.UTF-8" > /etc/locale.conf
locale-gen en_US.UTF-8


but don't have the locale.conf file at /etc/


===

On Thu, Jul 29, 2021 at 11:41 AM venkatesh chandragiri <
venkyphysicsi...@gmail.com> wrote:

> Dear Wien2k users,
>
> Recently, I got an opportunity to work with Wien2k after a very long time.
> I have tried to compile the Wien2k_21.1. At first, i tried to compile using
> old ifort compilers and this leads to an error as given below
>
> 
> SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This name does not have
> a type, and must have an explicit type.   [FINDLOC]
> =
> Later, I have searched in the mailing-list and found out that  I need to
> use the latest ifort compilers to compile the Wien2k.
>
> Now, I tried to compile the Wien2k again using recent ifort compilers.
> This leads to another kind of error as given below
>
> 
> icc -c W2kutils.c
> Catastrophic error: could not set locale "" to allow processing of
> multibyte characters
>
> compilation aborted for W2kutils.c (code 4)
> make[1]: *** [W2kutils.o] Error 4
>
> 
>
> Again, I did  a search on the website to bypass this error using flag
> setting " -no-multibyte-chars " for both ifort and icc. This time it gives
> only a warning message as given below
> =
> /bin/sh: warning: setlocale: LC_ALL: cannot change locale (en_US.utf8)
> /bin/sh: warning: setlocale: LC_ALL: cannot change locale (en_US.utf8)
>
> =
>
> Although, if one can neglect these warning messages, there is an error in
> the compilation process in almost all SRC_* directories as given below and
> I am unable to find the details of it.
>
> 
> /home/pkg/lic/intel_parallel_studio_composer/2020/compilers_and_libraries_2020.0.166/linux/compiler/lib/intel64_lin/libintlc.so.5:
> undefined reference to `memcpy@GLIBC_2.14'
> make[1]: *** [nmrc_mpi] Error 1
>
> ==
>
> Kindly help me to resolve this error as well as those warning messages.
>
> thanks
> venkatesh
>
>
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[Wien] errors @ wien2k_21.1 compilation

[venkatesh chandragiri]

Dear Wien2k users,

Recently, I got an opportunity to work with Wien2k after a very long time.
I have tried to compile the Wien2k_21.1. At first, i tried to compile using
old ifort compilers and this leads to an error as given below


SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This name does not have a
type, and must have an explicit type.   [FINDLOC]
=
Later, I have searched in the mailing-list and found out that  I need to
use the latest ifort compilers to compile the Wien2k.

Now, I tried to compile the Wien2k again using recent ifort compilers. This
leads to another kind of error as given below


icc -c W2kutils.c
Catastrophic error: could not set locale "" to allow processing of
multibyte characters

compilation aborted for W2kutils.c (code 4)
make[1]: *** [W2kutils.o] Error 4



Again, I did  a search on the website to bypass this error using flag
setting " -no-multibyte-chars " for both ifort and icc. This time it gives
only a warning message as given below
=
/bin/sh: warning: setlocale: LC_ALL: cannot change locale (en_US.utf8)
/bin/sh: warning: setlocale: LC_ALL: cannot change locale (en_US.utf8)

=

Although, if one can neglect these warning messages, there is an error in
the compilation process in almost all SRC_* directories as given below and
I am unable to find the details of it.


/home/pkg/lic/intel_parallel_studio_composer/2020/compilers_and_libraries_2020.0.166/linux/compiler/lib/intel64_lin/libintlc.so.5:
undefined reference to `memcpy@GLIBC_2.14'
make[1]: *** [nmrc_mpi] Error 1

==

Kindly help me to resolve this error as well as those warning messages.

thanks
venkatesh
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Re: [Wien] error in running .machines file

[venkatesh chandragiri]

Dear Wien2k users,

I have forwarded the suggestions given by Prof. Gavin as well as Prof.
Marks to the cluster administrator and now it seems that those earlier
errors was rectified. However, there are still more errors coming out when
I am submitting my job into SLURM based queuing process and still lapw0
runs successfully but lapw1 crashes.


==error=
==uplapw1.error
  1**  Error in Parallel LAPW1
  2 **  LAPW1 STOPPED at Thu Jun 28 09:20:58 CST 2018
  3 **  check ERROR FILES!
  4  'INILPW' - can't open unit:  18

  5  'INILPW' -filename: MnSb2.vspup

  6  'INILPW' -  status: old  form: formatted

  7  'LAPW1' - INILPW aborted unsuccessfully.
=

output
*30 begin time is Thu Jun 28 09:20:50 CST 2018*
* 31 mpirun: Command not found.*
* 32 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
argument*
* 33 LAPW1 - Error*
* 34 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
argument*
* 35 LAPW1 - Error*
* 36 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid
argument*
* 37 LAPW1 - Error*

===

jobscript ==

After the #SBATCH commands and bash script for .machines

the commands for runsp_lapw is given below

109 wien2k=`runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p`
110 #yhrun -N 1 -p  sz-renwei -n 24 $wien2k
111 #srun $wien2k
112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p
113 #mpirun -np 24 $wien2k

==

we tried to run different set of commands for runsp_lapw. All leads to the
same error as speified in the output

==
[renwei@ln3%th2 ~]$ which mpirun
/usr/local/mpi3/bin/mpirun
[renwei@ln3%th2 ~]$ whereis mpirun
mpirun: /opt/mpich/bin/mpirun
=

Is there somthing I am missing to include in mpirun command for SLURM
queuing system.

please help to find out where the problem is

thank you

with best regards

venkatesh
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Re: [Wien] error in running .machines file

[venkatesh chandragiri]

Dear Prof. Marks,

I did "ssh othernode ldd $WIENROOT/lapw0_mpi".

=

[renwei@ln3 ~]$  ssh cn308 ldd $WIENROOT/lapw0_mpi
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
manpath: command not found
linux-vdso.so.1 =>  (0x7fffd8fff000)
libfftw3_mpi.so.3 =>
/THFS/home/renwei/venky/soft/fftw/lib/libfftw3_mpi.so.3 (0x7fd41621d000)
libmkl_scalapack_lp64.so =>
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_scalapack_lp64.so
(0x7fd415947000)
libmkl_blacs_intelmpi_lp64.so =>
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so
(0x7fd41570a000)
libfftw3.so.3 =>
/THFS/home/renwei/venky/soft/fftw/lib/libfftw3.so.3 (0x7fd4153fe000)
libmkl_intel_lp64.so =>
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_intel_lp64.so
(0x7fd414cb)
libmkl_intel_thread.so =>
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_intel_thread.so
(0x7fd413c9)
libmkl_core.so =>
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_core.so
(0x7fd41259c000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x7fd41238)

*libmpifort.so.12 => not foundlibmpi.so.12 => not found*
libdl.so.2 => /lib64/libdl.so.2 (0x7fd412172000)
librt.so.1 => /lib64/librt.so.1 (0x7fd411f69000)
libm.so.6 => /lib64/libm.so.6 (0x7fd411ce5000)
libiomp5.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libiomp5.so
(0x7fd4119ca000)
libc.so.6 => /lib64/libc.so.6 (0x7fd411628000)
libgcc_s.so.1 =>
/THFS/home/sh-hzw2/software/Matlab2014a//sys/os/glnxa64/libgcc_s.so.1
(0x7fd411413000)
libimf.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libimf.so
(0x7fd410f5)
libsvml.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libsvml.so
(0x7fd410354000)
libirng.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libirng.so
(0x7fd41014d000)
libintlc.so.5 =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libintlc.so.5
(0x7fd40fef7000)
/lib64/ld-linux-x86-64.so.2 (0x7fd416436000)

=

As it is shown here *libmpifort.so.12 => not found,
libmpi.so.12 => not found when I run in cn308 node*

But these have well defined paths when run ldd at "renwei"

libmpifort.so.12 => /opt/intel/impi/
5.0.2.044/intel64/lib/libmpifort.so.12 (0x2b3a37c98000)
libmpi.so.12 => /opt/intel/impi/5.0.2.044/intel64/lib/libmpi.so.12
(0x2b3a37f21000)

===

[renwei@ln3 ~]$ ssh cn308 $WIENROOT/lapw0_mpi
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
manpath: command not found
/THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory
[renwei@ln3 ~]$


===

[renwei@ln3 ~]$ ssh cn308
Last login: Sat Jun 16 17:59:04 2018 from ln3-gn0
-bash: manpath: command not found
[renwei@cn308 ~]$ $WIENROOT/lapw0_mpi
/THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory


**

You also mentioned to use " use static compilation". I don't understand
this. do you meant to be static compilation of wien2k..? how I can do it (I
am sorry to ask this, as I belongs to experimental background I don't come
across these kind of issues).


thank you.

venkatesh
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Re: [Wien] error in running .machines file

[venkatesh chandragiri]

Dear Prof. Gavin,

I am using slurm based environment for running the jobs. I have attached
the typical script I made to submit the job. Although, I kept export &
source of  LD_LIBRARY_PATH and path to the compilervars.sh, I have also
source them again by keeping them in separate "myenev" file.

===
#!/bin/bash -l
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --job-name=MnSb2
#SBATCH --output=out%j.txt
#SBATCH --uid=renwei
#SBATCH --partition=sz-renwei
export OMP_NUM_THREADS=1

export PATH="/THFS/home/renwei/softwares/anaconda2/bin:$PATH"
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/libxc/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/fftw/lib
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/
5.0.2.044/intel64/lib
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/lib64
export WIENROOT=/THFS/home/renwei/venky/soft/wien2k
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh intel64
source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh intel64

source myenev

===
script to generate .machines file
=

wien2k=`runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p`

srun $wien2k

===


The calculations are running on user account named "renwei" and we have a
group of students who are using the same account by creating separate
folders into it. Wien2k was installed in my local folder
"venky/soft/wien2k" and calculations are doing from "venky/wien2k_sim/MnSb".

This renwei account already contain the .ssh folder . This folder have both
"id_rsa.pub" and "authorized_keys" files. The content of id_rsa.pub file is
already copied into authorized_keys file.

After following your statement in earlier mail , the permission to the
authorized_keys was look like

-rw-r-  authorized_keys
-rw-r--r--  id_rsa.pub

I did ssh of one of the node, it do not prompt me to password as given
below.

[renwei@ln3 ~]$ ssh cn308
Last login: Sat Jun 16 01:20:03 2018 from ln3-gn0
-bash: manpath: command not found
[renwei@cn308 ~]$


Now after doing all these, the error still persists.


venkatesh
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Re: [Wien] error in running .machines file

[venkatesh chandragiri]

Dear Prof. Laurence Marks,

thanks for your reply. As pointed in my mail I kept all the variable paths
to bashrc file as well as in the jobscript file. Also I did the "ldd
lapw1c_mpi"

the output is ==

[renwei@ln3 ~/venky/soft/wien2k]$ ldd lapw1c_mpi
linux-vdso.so.1 =>  (0x7ffdad1ea000)
libfftw3_mpi.so.3 =>
/THFS/home/renwei/venky/soft/fftw/lib/libfftw3_mpi.so.3 (0x2b621871d000)
libmkl_scalapack_lp64.so =>
/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_scalapack_lp64.so
(0x2b6218934000)
libmkl_blacs_intelmpi_lp64.so =>
/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so
(0x2b621920b000)
libfftw3.so.3 =>
/THFS/home/renwei/venky/soft/fftw/lib/libfftw3.so.3 (0x2b6219447000)
libmkl_intel_lp64.so =>
/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_intel_lp64.so
(0x2b6219753000)
libmkl_intel_thread.so =>
/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_intel_thread.so
(0x2b6219ea2000)
libmkl_core.so =>
/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_core.so
(0x2b621aec1000)
libpthread.so.0 => /lib64/libpthread.so.0 (0x003cbce0)
*libmpifort.so.12 =>
/opt/intel/impi/5.0.2.044/intel64/lib/libmpifort.so.12
 (0x2b621c5d8000)*
libmpi.so.12 => /opt/intel/impi/5.0.2.044/intel64/lib/libmpi.so.12
(0x2b621c861000)
libdl.so.2 => /lib64/libdl.so.2 (0x003cbca0)
librt.so.1 => /lib64/librt.so.1 (0x003cbd60)
libm.so.6 => /lib64/libm.so.6 (0x003cbc20)
libiomp5.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libiomp5.so
(0x2b621cfd5000)
libc.so.6 => /lib64/libc.so.6 (0x003cbc60)
libgcc_s.so.1 =>
/THFS/home/sh-hzw2/software/Matlab2014a//sys/os/glnxa64/libgcc_s.so.1
(0x2b621d2f1000)
libimf.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libimf.so
(0x2b621d506000)
libsvml.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libsvml.so
(0x2b621d9ca000)
libirng.so =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libirng.so
(0x2b621e5c5000)
libintlc.so.5 =>
/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64/libintlc.so.5
(0x2b621e7cc000)
/lib64/ld-linux-x86-64.so.2 (0x003cbbe0)

=

As I highlighted above *libmpifort.so.*12 has well defined path. do you
have any comment on this.


Further, you are pointed out that "the shared libraries are not present on
the computer you are connecting to via ssh and/or the path has not been
exported ". I already copied the key in the
id_rsa.pub file to authorized_keys file (both are in the same server where
wien2k installed)  to make the password free ssh.

[renwei@ln3 ~/.ssh]$ ls -la
total 32
drwx--  2 renwei renwei  4096 Jun 15 04:10 .
drwx-- 44 renwei renwei  4096 Jun 15 04:10 ..
-rw---  1 renwei renwei  1200 May 19 13:46 authorized_keys
-rw---  1 renwei renwei  1675 May 17 13:44 id_rsa
-rw-r--r--  1 renwei renwei   392 May 17 13:44 id_rsa.pub
-rw-r--r--  1 renwei renwei 11641 Jun 14 10:45 known_hosts

do I need to change the permission between the authorized_keys & id_rsa.pub
...?

thanks

venkatesh
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Re: [Wien] error in running .machines file

[venkatesh chandragiri]

Dear wien2k users,

I forgot to mention in my earlier mail that I have already have .ssh folder
in the server where wien2k installed and already copied the key in the
id_rsa.pub file to authorized_keys file . But I don't know why the second
error (when I used .machines file without lapw0 line) came


 error without including lapw0 line ==

 LAPW0 END
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
=

[renwei@ln3 ~/.ssh]$ ls -la
total 32
drwx--  2 renwei renwei  4096 Jun 15 04:10 .
drwx-- 44 renwei renwei  4096 Jun 15 04:10 ..
-rw---  1 renwei renwei  1200 May 19 13:46 authorized_keys
-rw---  1 renwei renwei  1675 May 17 13:44 id_rsa
-rw-r--r--  1 renwei renwei   392 May 17 13:44 id_rsa.pub
-rw-r--r--  1 renwei renwei 11641 Jun 14 10:45 known_hosts

do I need to change the permission between the authorized_keys & id_rsa.pub
...?

thanks

venkatesh

On Thu, Jun 14, 2018 at 11:49 PM, venkatesh chandragiri <
venkyphysicsi...@gmail.com> wrote:

> Dear wien2k users,
>
> Although, I have successfully completed "init_lapw". I got errors when
> runned the .machines one with including the lapw0 line and the other
> without including it.
>
> I have already kept the all the linking paths in .bashrc file which are
> given below,
>
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/
> composer_xe_2013_sp1.3.174/mkl/lib/intel64
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/5.0.2.
> 044/intel64/lib
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/
> soft/libxc/lib
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/
> soft/fftw/lib
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/lib/intel64
> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
> intel64
> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64
> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh
> intel64
> source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh intel64
>
>  error with including lapw0 line ==
>
>
>   **  LAPW1 crashed!
>  1.909u 4.983s 0:12.42 55.3% 0+0k 0+4416io 0pf+0w
>  error: command   /THFS/home/renwei/venky/soft/wien2k/lapw1cpara -up -c
> uplapw1.def   failed
>
> =error==
>  begin time is Thu Jun 14 09:25:19 CST 2018
>
>  /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading
> shared libraries: libmpifort.so.12: cannot open shared object file: No such
> file or directory
>  /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading
> shared libraries: libmpifort.so.12: cannot open shared object file: No such
> file or directory
>
> /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
> manpath: command not found
>
> 
>
>
>  error without including lapw0 line ==
>
>  LAPW0 END
>  read identiti failed: Success
>  ssh_exchange_identification: Connection closed by remote host^M
>  read identiti failed: Success
>  ssh_exchange_identification: Connection closed by remote host^M
>  read identiti failed: Success
> =
>
> Can someone help me to run the calculations and find out the reasons for
> the above errors.
>
> thank you
>
> venkatesh
>
>
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[Wien] error in running .machines file

[venkatesh chandragiri]

Dear wien2k users,

Although, I have successfully completed "init_lapw". I got errors when
runned the .machines one with including the lapw0 line and the other
without including it.

I have already kept the all the linking paths in .bashrc file which are
given below,

export 
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/
5.0.2.044/intel64/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/libxc/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/fftw/lib
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/lib/intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh intel64
source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh intel64

 error with including lapw0 line ==


  **  LAPW1 crashed!
 1.909u 4.983s 0:12.42 55.3% 0+0k 0+4416io 0pf+0w
 error: command   /THFS/home/renwei/venky/soft/wien2k/lapw1cpara -up -c
uplapw1.def   failed

=error==
 begin time is Thu Jun 14 09:25:19 CST 2018

 /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory
 /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory

/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
manpath: command not found




 error without including lapw0 line ==

 LAPW0 END
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
=

Can someone help me to run the calculations and find out the reasons for
the above errors.

thank you

venkatesh
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Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

[venkatesh chandragiri]

Dear Prof. Gavin Abo,

I am very much grateful to you for your elaborate explanation of installing
ifort variables. I did find /opt -name "libimf*" and it gave find:
`/opt/test': Permission denied
find: `/opt/intel/ism/lib': Permission denied So I tried to search the
libimf.a manually (Before I used to run "locate libimf.a" and it gave
nothing even I kept " source ..composer_xe_2015.5.223/bin/compilervars.sh
intel64" in my .bashrc) and I found them at
"../../composer_xe_2015.5.223/compilers/intel64/lib" and I placed this path
to "$LD_LIBRARY_PATH in the .bashrc" . Now I re-compiled wien2k16 again and
freshly did the initialization of the job. Now, I did not seen the error
which I mentioned in my earlier mail and successfully completed the
initialization process. thank you very much for your help venkatesh
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Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

[venkatesh chandragiri]

Dear Prof. Gavin Abo,

thanks for your quick reply. I searched for libimf.a & libimf.so in the
remote cluster where I was installed wine2k. But I could not found them. I
already wrote the "source /path to compilevars.sh intel64" in .bashrc of my
directory/user account. Now, I want to install myself libimf.a & libimf.so
in my local directory. Could you please suggest me what I need to do.

thanks

venkatesh
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[Wien] error in dstart in Wine2k_16- "undefined symbol"

[venkatesh chandragiri]

Dear wien2k users,

I have successfully complied Wine2k_16 and start to run init_lapw for the
MnSb compound. Up to kgen it was successfully done. But for dstart it shows
error as given below.

===
 next is dstart
>   dstart -c -p(22:46:57) running dstart in single mode
dstart: symbol lookup error: dstart: *undefined symbol: __libm_sse2_sincos*
0.015u 0.009s 0:00.06 16.6% 0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstartpara -c dstart.def
failed
 n stop error n
[venky@mgt02 MnSb]$ x dstart
/share/home/venky/soft/wien2k/dstart: *symbol lookup error:
*/share/home/venky/soft/wien2k/dstart:
*undefined symbol: __libm_sse2_sincos*
0.002u 0.002s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstart dstart.def   failed



This problem was not seen the wien2k_13 which was installed in the other
server previously. kindly guide me to rectify this error.

thanks

venkatesh
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Re: [Wien] bash script to run initso_lapw for different M-axis

[venkatesh chandragiri]

Dear Prof. Victor and Prof. Gavin,

thanks for your reply. The script sent by Prof. Gavin works fine. I
just kept , editor ="noeditor"   in my .bashrc file. Now the editor is not
opening. However, while running this script there was error as given below
(although it is not connected with the error in the script write-up).

==

>   lapw2 -up -p   -c -so   (10:13:36) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.232u 0.242s 0:00.54 87.0% 0+0k 0+392io 0pf+0w
error: command   /public/home/venkatesh/WIEN2k/lapw2cpara -up -c -so
uplapw2.def   failed
>   stop error



uplapw2.error

=

'FERMI5' -  emax too low in vector-file
**  testerror: Error in Parallel LAPW2

=

The case.dayfile at the earlier shows

==

>   lapw0 -p(10:12:50) starting parallel lapw0 at Wed Sep 20 10:12:50
CST 2017
 .machine0 : processors
running lapw0 in single mode
 WARNING: The EFG-MATRIX is a NULLMATRIX !
 WARNING: The EFG-MATRIX is a NULLMATRIX !

=

I am using k-point parallization  to run soc calcualtions

The SOC calculations for single M-axis works well through regular procedure
(200 axis). However, when I used the script to run for i3
{200,201,202,103}, the above error appears for all cases.

Kindly suggest me the possible reason for this error

thanking you

with best regards,

venkatesh
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Re: [Wien] bash script to run initso_lapw for different M-axis

[venkatesh chandragiri]

Dear Prof. Gavin,

Thank you again for the script to create the input for initso_lapw  and it
works fine now. However, the initso_lapw is asking to edit the following
files.

1. case.inso

2. case.in1

3. case.outsymso

4. case.klist

Hence, kindly let me know (paste the script lines) to avoid the editing of
those above files and continue the initso_lapw in background itself.

thank you and looking forward to your reply.

with best regards,

venkatesh
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Re: [Wien] bash script to run initso_lapw for different M-axis

[venkatesh chandragiri]

Dear Prof.  Gavin,

thanks for your script.

*(note: If the text editor opens of case.inso or case.in1 for example stop
the initso_lapw script from finishing, then the editor lines might need
commented out in initso_lapw or make_inso_lapw. )*


Being experimentalist, I was poor in handling the software related issues.
The present wien2k version (WIEN2k_13.1 (Release 17/6/2013)) was installed
by my senior who was not in contact now. So I was afraid to touch the
executable "initso_lapw and make_inso_lapw to comment the editor. Kindly
paste the lines which I need to comment in order to avoid the editing
case.inso and case.in1

thank you for your help and looking forward to your reply.

with best regards,

venkatesh
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[Wien] bash script to run initso_lapw for different M-axis

[venkatesh chandragiri]

Dear Wien2k users,


I want to run the SO caculations to plot the energies for different angles
of M-axis orientations. So I have re-initilize the SO calcualtions for each
M-axis using "initso_lapw" and need to submit the job in each time in a
queue using a pbs script. But this takes me a lot of effort
(re-initiliation of initso_lapw for each M-axis)and for each time
submitting the job is taking more time to have its own turn to run. As it
seems to me all other paramaters are similar, except the M-axis values, Is
there any unique way to run SO calculations by giving M-axis values , A=
{(100),(101,)(102),(103)..etc} in a seperate file, such that for a give i=1
to n (n= size of A), the wien2k do the initso_lapw and run the SO
calculatons. After finishing each ith SO run, the pbs script takes the
output (using grep command) into another file (output.txt). May be this was
in similar to the optimize_job script.

Could anybody suggest me how to write a bash script to read the parameters
from input.txt when running initso-lapw for each ith run.

input.txt
==

initso_lapw

A  = {(100),(101,)(102),(103)..etc} # M-axis orientations

11-15,17,18,22-26 # list of atoms for which SO was not applied

N # no for RLO

8 # Emax value

y # yes, to generate the new structure for a given M-axis

y # yes, to use newly generated structure

150 # number of k-points

N # no for re-run the kgen
=

thanks in advance.

with best regards,

venkatesh
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Re: [Wien] d-eg orbitals are not effected by applying Ueff

[venkatesh chandragiri]

Dear Prof. Pieper,

the answers are as follows,

*I understand that this is an alloy? If yes, what kind of supercell do you
use to model the system?*

I do not used any supercell configuration. The case.struct file contains
the two atoms as given below.

*Are these t2g and eg symmetries actually present in all possible
configurations within the alloy (probably not)? Is it possible that the
symmetry you artificially impose is at the bottom of this?*

Experimentally, at room temperature, we have refined the crystal structure
of the Co50Ga50 alloy and the same used for the generating the case.struct.
I do not understand the your meaning of " all possible configurations ".


*Why do you believe that U should act in the same way on different
symmetries? Could it be that localizing t2g pays off much better than eg?*

I do not have experience before on the DFT +U studies, but have seen in
literature that one could create artifical energy gap by applying U in
order to explain the insulating behaviour of few oxides. It would be
helpful for me, if you provide me some references where the localizing t2g
pays off much better than eg by applying U.


*Did you try other configurations / supercells / symmetries? *

I tried DFT + SO + U , but this also leads to the same feature in DOS like
DFT + U case. No supercells are tried. Could you please suggest me next
step or possible configurations so that I can give a try.

thanks for your reply and looking forward to your help

venkatesh


=== Co50Ga50.struct ===

Co50Ga50

P   LATTICE,NONEQUIV.ATOMS:  2 221_Pm-3m

MODE OF CALC=RELA unit=bohr

  5.438632  5.438632  5.438632 90.00 90.00 90.00

ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Ga1NPT=  781  R0=0.5000 RMT=2.2400   Z: 31.0

LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 2
Co1NPT=  781  R0=0.5000 RMT=2.3500   Z: 27.0

LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  48  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.
   2
-1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   3
-1 0 0 0.
 0 0 1 0.
 0-1 0 0.
   4
-1 0 0 0.
 0 0-1 0.
 0 1 0 0.
   5
-1 0 0 0.
 0 0 1 0.
 0 1 0 0.
   6
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   7
-1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   8
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   9
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
  10
 0 0-1 0.
-1 0 0 0.
 0-1 0 0.
  11
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
  12
 0 0-1 0.
-1 0 0 0.
 0 1 0 0.
  13
 0 0 1 0.
-1 0 0 0.
 0 1 0 0.
  14
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
  15
 0 1 0 0.
-1 0 0 0.
 0 0 1 0.
  16
 0-1 0 0.
 0 0-1 0.
-1 0 0 0.
  17
 0-1 0 0.
 0 0 1 0.
-1 0 0 0.
  18
 0 0-1 0.
 0-1 0 0.
-1 0 0 0.
  19
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
  20
 0 0-1 0.
 0 1 0 0.
-1 0 0 0.
  21
 0 0 1 0.
 0 1 0 0.
-1 0 0 0.
  22
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
  23
 0 1 0 0.
 0 0 1 0.
-1 0 0 0.
  24
 0-1 0 0.
 0 0-1 0.
 1 0 0 0.
  25
 0-1 0 0.
 0 0 1 0.
 1 0 0 0.
  26
 0 0-1 0.
 0-1 0 0.
 1 0 0 0.
  27
 0 0 1 0.
 0-1 0 0.
 1 0 0 0.
  28
 0 0-1 0.
 0 1 0 0.
 1 0 0 0.
  29
 0 0 1 0.
 0 1 0 0.
 1 0 0 0.
  30
 0 1 0 0.
 0 0-1 0.
 1 0 0 0.
  31
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
  32
 0-1 0 0.
 1 0 0 0.
 0 0-1 0.
  33
 0-1 0 0.
 1 0 0 0.
 0 0 1 0.
  34
 0 0-1 0.
 1 0 0 0.
 0-1 0 0.
  35
 0 0 1 0.
 1 0 0 0.
 0-1 0 0.
  36
 0 0-1 0.
 1 0 0 0.
 0 1 0 0.
  37
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
  38
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
  39
 0 1 0 0.
 1 0 0 0.
 0 0 1 0.
  40
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
  41
 1 0 0 0.
 0-1 0 0.
 0 0 1 0.
  42
 1 0 0 0.
 0 0-1 

Re: [Wien] d-eg orbitals are not effected by applying Ueff

[venkatesh chandragiri]

Dear Prof. Lyudmila Dobysheva

Thanks for your reply. There was a old paper on this alloy, which show
similar kind of results, ie. deep pseudo gap with finite states at Ef.
please see the link below

http://iopscience.iop.org/article/10.1088/0305-4608/12/2/009/meta

In this article they discussed the raise in resitivity using the Mott
theory of electron localization when electrons are captured by these states
around Ef, so called localised states.

However, I want to apply U for the Co-d states in order to explain the
raise in resistivity at low temperatures by creating artificial gap. But
although, I applied U= 5 eV on Co-d states, d-t2g states are only moved
well below the Fermi level while d-eg are not effected. This leads to
presence of finite states from d-eg at Ef.

please share any idea you have about this..

Can someone has any another comment on this..?

thanks

venkatesh
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[Wien] d-eg orbitals are not effected by applying Ueff

[venkatesh chandragiri]

Dear Wien2k users,

I want to explain the negative temperature co-efficient of Co50Ga50 alloy
using DFT. For this, I have run the SCF calculation using experimental XRD
parameters with simple spin polarized case. Although, I have seen a sharp
fall of DOS around the Ef in total DOS, there have been a few DOS
available. Hence, to explain the semiconductor like nature of this alloy, I
thought to apply Ueff procedure to create artificial gap around Ef. The
Ueff was applied to the d-states of Co atom only as most of the states
around the Ef are from the Co-d-bands.

For a typical SCF calculation (ie, Ueff= 0 eV), the Co d-t2g forms he
bonding states and Co d-eg forms the anti-bonding states around the fermi
level. I was expected a formation of band gap as both d-t2g and d-eg states
are separate due to application of Ueff. However, in this case, d-t2g
states are only moved well below the fermi level while d-eg are not
effected. As Fermi level crosses at d-eg states, no gap was seen even for
Ueff = 5 eV. Please see the attached data for both Ueff values.

My doubt is, why Ueff applies only on d-t2g and why not on both. If this is
the case, how can I approach to move both d-t2g and d-eg states together.

please give me some suggestions on this problem.

thanks

venkatesh


Co50Ga50_Co_d_eg.pdf
Description: Adobe PDF document


Co50Ga50_Co_d_t2g.pdf
Description: Adobe PDF document


Co50Ga50_d_eg_Ueff=5eV.pdf
Description: Adobe PDF document


Co50Ga50_d_t2g_Ueff=5eV.pdf
Description: Adobe PDF document
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[Wien] case.qtlup/dn files were empty

[venkatesh chandragiri]

Dear Wien2k users,

I have done parallel SCF calculations in a cluster (the case.vector_* files
are created in a separate scratch folder) and later I was copied the entire
folder into a local computer due to memory issues at cluster. After some
days, I was copied the entire folder into cluster (the same case.vector_*
files are also copied into scratch folder into the cluster ). Although, the
x lapw2 -up/-dn -qtl -c -p runs smoothly without error (writing shell
script for generating .machines file), the case.qtlup/dn files does not
contain any data (0 bytes). Kindly, let me know the possible error in the
present DOS calculation.

I also tired to run the "x lapw2 -up/-dn -qtl -c -p " by keeping all the
case.vector_* files into same parent folder. This gives also give error
without running x lapw2. But, this error is connected to location of
case.vector_* files which is not seen the earlier run.

Kindly, let me know why the case.qtlup/dn files do not contain any data.

thanks for your help

With regards,

venkatesh
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Re: [Wien] 'libfftw3_mpi.so.3' is not found

[venkatesh chandragiri]

Dear Prof. Lyudmila Dobysheva

thanks for your quick response. In cross checked my .bashrc file and this
was properly written. I am pasting all my .bashrc content here. Kindly,
verify them.


==

#adding mkl en. variable
source /opt/intel/composerxe-2011.3.174/bin/compilervars.sh intel64
source /opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh intel64
source /opt/intel/impi/5.1.0.079/bin64/mpivars.sh intel64
export MKL_TARGET_ARCH=intel64
#
PATH=/opt/intel/composerxe-2011.3.174/bin/intel64:${PATH}
#PATH=/opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh:${PATH}
PATH=/usr/local/bin:${PATH}
export PATH
#
MANPATH=/opt/intel/composerxe-2011.3.174//man:${MANPATH}
export MANPATH
#
LD_LIBRARY_PATH=/opt/intel/composerxe-2011.3.174/compiler/lib/intel64:${LD_LIBRARY_PATH}
LD_LIBRARY_PATH=/opt/intel/composerxe-2011.3.174/mkl/lib/intel64:${LD_LIBRARY_PATH}
LD_LIBRARY_PATH=/usr/local/lib:${LD_LIBRARY_PATH}
LD_LIBRARY_PATH=/home/shuvra/fftw334/lib:${LD_LIBRARY_PATH}
export LD_LIBRARY_PATH
#
INCLUDE=/opt/intel/composerxe-2011.3.174/compiler/include:${INCLUDE}
INCLUDE=/opt/intel/composerxe-2011.3.174/mkl/include:${INCLUDE}
export INCLUDE
#
MKLROOT=/opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh:${PATH}
export MKLROOT
#
INTEL_LICENSE_FILE=/opt/intel/licenses
export INTEL_LICENSE_FILE

#export PATH:$PATH:/usr/local/bin
#export LD_LIBRARY_PATH:$LD_LIBRARY_PATH:/usr/local/lib

export OMPI_FC='ifort'
export OMPI_F77='ifort'
export OMPI_CC='icc

==

Kindly, cross check

thanks for your help


Regards,

venkatesh
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[Wien] 'libfftw3_mpi.so.3' is not found

[venkatesh chandragiri]

Dear Wien2k users,

Recently, I have installed Wien2K_13.1 program in my SMP, having 12
threads. I have run serial calculations without giving an error with this
PC. Now, I want to implement parallel calculations and installed
'fftw-3.3.4', 'l_mpi_p_5.1.0.038' and 'openmpi-1.8.8'. Although, the
re-installation of Wien2k with parallel option does not give any errors, I
am getting error while running lapw0_mpi (in volume optimization
process). These errors are

===

clmextrapol_lapw has generated a new
Gd3Mn2vol.clmdn

/opt/intel/composerxe-2011.3.174/mkl/bin/mklvars.sh/hup:
Not a directory.

/home/shuvra/wien2k/lapw0_mpi: error while
loading shared libraries: libfftw3_mpi.so.3: cannot open shared
object file: No such file or directory

/home/shuvra/wien2k/lapw0_mpi: error while
loading shared libraries: libfftw3_mpi.so.3: cannot open shared
object file: No such file or directory

/home/shuvra/wien2k/lapw0_mpi: error while
loading shared libraries: libfftw3_mpi.so.3: cannot open shared
object file: No such file or directory

/home/shuvra/wien2k/lapw0_mpi: error while
loading shared libraries: libfftw3_mpi.so.3: cannot open shared
object file: No such file or directory

/home/shuvra/wien2k/lapw0_mpi: error while
loading shared libraries: libfftw3_mpi.so.3: cannot open shared
object file: No such file or directory


stop error

ERROR status in
Gd3Mn2vol_vol__-8.0

  =

However,

libfftw3_mpi.so.3 file is present the in the respective path and

wien2k unable to locate it..?

these are the setting of the parallelization

=
Current settings:

FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/home/shuvra/fftw334/lib +
-DFFTW3 -I/home/shuvra/fftw334/include (already set)

RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64
-lmkl_blacs_lp64 $(R_LIBS)

FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback

MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_


=

Kindly, help me

thanking you

Best regards,

venkatesh
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Re: [Wien] primitive cell for PHON

[venkatesh chandragiri]

Dear Sir,

thank you for your helpful reply.

I have done as suggested by you. The obtained file has been attached here.
Now, I want to understand the lattice vector's format in this file. In this
file, the primitive cell have 4 lattice points with a lattice parameter of
a/1.414. The primitive cell is rhombohedral type as conventional cell was
FCC type. Typically, the lattice vectors of FCC primitive cell is written
as (0, 0.5, 0.5), (0.5,0,0.5) and (0.5,0.5,0). But, the lattice vectors of
this file is different. Here, the first lattice vector is made to coincide
with the X-axis of the conventional lattice and hence, the remaining two
lattice vectors are adjusted according to this. However, I want to confirm
whether, I got accurate lattice vectors or not. So, kindly provide me, if
you have any kind of mathematical support or references to know how to
generate these lattice vectors for a FCC conventional lattice.


Fe2VAl_SG_primitive_ocatave_P1.vasp
Description: Binary data
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[Wien] primitive cell for PHON

[venkatesh chandragiri]

Dear Sir,

I am planing to carryout phonon calculations using PHON package.  For this,
I need to generate the primitive structure of the given material which is
going to fed into PHON program. In wien2k, one could able to generate the
structure file by giving atomic co-ordinates and space group. In xcrysden,
one could press F3 and F4 to toggle between the primitive and conventional
cell types. After this, I have extracted the case.struct from xcrysden when
it is showing primitive cell mode.

Later, I have uploaded this case.struct into another package called VESTA
to check the actual primitive cell. This case.struct results a structure
looks like conventional cell with FCC type  with space group 1 (actual
space group, 225 was not shown).

In PHON code, I have to give the primitive cell of the given material in a
POSCAR format (this is the structure file in VASP program). For this, I
have used same VESTA package to save this primitive cell data into VASP
format (POSCAR file). But, the program VESTA saved it as 16 number of
co-ordinates with a cubic type (not a 4 co-ordinates with FCC type). The
phonon calculations will take much more time if i could use this 16
numbered POSCAR and the time consumption may be greatly reduced, if i could
use the 4 numbered FCC type POSCAR file. Hence, kindly suggest me the
proper pathway to get the POSCAR of FCC type using wein2k-4 atomic
primitive cell sturct generated by xcrysden. kindly, find the attached
struct files in the various formats for your reference.

My compound was Fe2VAl with a 225 space group, F m-3m symmetry

Fe (0.25,0.25,0.25)
V (0.5,0.5,0.5)
Al (0,0,0)

I need your suggestions to proceed further,

thanking you and looking for your help.

Sincerely,
venkatesh chandragiri

C/o. Prof. V. Srinivas,
Dept. of Physics
IIT Madras, INDIA.


Fe2VAl_SG_primitive.struct
Description: Binary data


Fe2VAl_SG_primitive.vasp
Description: Binary data


Fe2VAl_SG_primitive.vesta
Description: Binary data
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Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

[venkatesh chandragiri]

Dear Dr.Gerhard

Thanks for your quick answer. According to you, I should start with P1 cell,

which could also obtained by splitting the atomic positions of Fe-atoms

of this pm(6) space group (12 atoms). Further, In your mail, I have
seen the statement


*For Phonon calculations one would need the P 1 cell,
otherwise one moves (in certain cases)   2 or more atoms at once out of there
equilibrium positions (here Fe atoms)*

Can please, elaborate it (why one needs P1 cell as starting structure
(before doing supercell))

for phonon calculations...why the atoms go out of their equilibrium
positions, if i start with other than P1 symmetry.



Thanking you and looking forward to your answers

Sincerely,
Ch. Venkatesh
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[Wien] Supercell structure co-ordinates are different in Wien2k and PHON

[venkatesh chandragiri]

Dear Sir,

I have planned to carry out the Phonon density of states analysis of alloy
with a cubic structure. The initial structure file contains 12 atoms with a
primitive type.Now, I have generated 2x2x2 supercell using the same struct
file (contains 12 number of atoms) in both Wien2k and PHON programs. For
Wien2k, depending on the selection of the output lattice (FCC, BCC,
primitive), the number of atoms would change.

For primitive = 96 atoms, BCC = 48 atoms, FCC = 24 atoms.

In PHON, generation of 2x2x2 supercell gives SPOSCAR file that contained 48
atomic positions. Hence, I decided to use BCC output super cell stuct file
generated from Wien2k for Force calculation. But, the generated positional
co-ordinates are not matches with the PHON one for some of the atoms.
Please, have a look of the both structure files attached to this mail. Now,
I was stuck with which structure file have to use for Force minimization.
Hence, kindly guide me to proceed further.

thanking you and looking forward to your reply

Sincerely,
Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics
IIT Madras


Fe2VAl.struct
Description: Binary data


SPOSCAR
Description: Binary data
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[Wien] error while calculating DOS

[venkatesh chandragiri]

Dear Wien2k users and Prof. Blaha,


For my given structure, i had run the SCF calculation which was converged.
Later, the calculations are saved using save_lapw and then tried to do
DOS calculations.


I got an error while running the command *x lapw2 -up -qtl -c *which is
given as below.

=

 Running LAPW2 in single processor mode

forrtl: No such file or directory
forrtl: severe (29): file not found, unit 20, file
/home/venkatesh/Fe2VA75In25_SP_SCF/fort.20
Image  PCRoutineLine
Source
lapw2c 005339CA  Unknown   Unknown  Unknown
lapw2c 005324C6  Unknown   Unknown  Unknown
lapw2c 004E26C0  Unknown   Unknown  Unknown
lapw2c 004A1AAE  Unknown   Unknown  Unknown
lapw2c 004A0FEF  Unknown   Unknown  Unknown
lapw2c 004BF008  Unknown   Unknown  Unknown
lapw2c 00474399  MAIN__148  lapw2_tmp_.F
lapw2c 004038CC  Unknown   Unknown  Unknown
libc.so.6  003D66C1ECDD  Unknown   Unknown  Unknown
lapw2c 004037C9  Unknown   Unknown  Unknown
0.006u 0.006s 0:00.01 0.0%  0+0k 0+8io 0pf+0w
error: command   /usr/local/WIEN2K_12/lapw2c uplapw2.def   failed

===

I have searched in the wien2k mailing list regarding to this error and have
not found any suitable information. Kindly, suggest me the possible reason
for this error.

thanks in advance

With best regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics
IIT chennai
ph: +91445909693
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Re: [Wien] error while calculating DOS

[venkatesh chandragiri]

Dear Pascal,

thanks for your prompt reply. The file.20 indicate the case.struct of the
system. The folder in which i am doing calculation contains this
case.struct file. But after running the command *x lapw2 -up -qtl -c , *the
uplapw2.def file does not contain any information other than the a line as
given below




31,'./Fe2VA75In25_SP_SCF.helpup', 'unknown','formatted',0





the uplaw2.def file before DOS calculations looks as given below

=

 2,'Fe2VA75In25_SP_SCF.nshup','unknown','formatted',0
 3,'Fe2VA75In25_SP_SCF.in1c',   'unknown','formatted',0
 4,'Fe2VA75In25_SP_SCF.inso',   'unknown','formatted',0
 5,'Fe2VA75In25_SP_SCF.in2c',   'old','formatted',0
 6,'Fe2VA75In25_SP_SCF.output2up','unknown','formatted',0
 7,'Fe2VA75In25_SP_SCF.vorbup','unknown','formatted',0
 8,'Fe2VA75In25_SP_SCF.clmvalup','unknown','formatted',0
10,'./Fe2VA75In25_SP_SCF.vectorup', 'unknown','unformatted',9000
11,'Fe2VA75In25_SP_SCF.weightup','unknown','formatted',0
13,'Fe2VA75In25_SP_SCF.recprlist',  'unknown','unformatted',9000
14,'Fe2VA75In25_SP_SCF.kgen','unknown','formatted',0
15,'Fe2VA75In25_SP_SCF.tmpup',   'unknown','unformatted',0
16,'Fe2VA75In25_SP_SCF.qtlup',   'unknown','formatted',0
17,'Fe2VA75In25_SP_SCF.weightaverup','unknown','formatted',0
18,'Fe2VA75In25_SP_SCF.vspup',   'old','formatted',0
19,'Fe2VA75In25_SP_SCF.vnsup',   'unknown','formatted',0
20,'Fe2VA75In25_SP_SCF.struct', 'old','formatted',0
21,'Fe2VA75In25_SP_SCF.scf2up','unknown','formatted',0
22,'Fe2VA75In25_SP_SCF.rotlm',   'unknown','formatted',0
23,'Fe2VA75In25_SP_SCF.radwfup',   'unknown','formatted',0
26,'Fe2VA75In25_SP_SCF.weighup',   'unknown','unformatted',0
27,'Fe2VA75In25_SP_SCF.weighdn',   'unknown','unformatted',0
29,'Fe2VA75In25_SP_SCF.energydn','unknown','formatted',0
30,'Fe2VA75In25_SP_SCF.energyup', 'unknown','formatted',0
32,'Fe2VA75In25_SP_SCF.qdmftup',   'unknown','formatted',0
34,'Fe2VA75In25_SP_SCF.oubwinup',   'unknown','formatted',0
231,'Fe2VA75In25_SP_SCF.dmftsym',   'unknown','formatted',0

===

why the content in the uplapw2.def is removed if i run the command *x
lapw2 -up -qtl -c.*

thanks you for your earlier suggestion and looking for your response.

with best Regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics
IIT chennai
ph: +91445909693
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[Wien] installation problem in parallel mode_Wien2k_13.1

[venkatesh chandragiri]

Dear Wien2k users,

I have done ./siteconfig_lapw with the options given below

===

S = I

which gives me System linuxifc

C

 Your Fortran compiler will be ifort.
 Your C compiler will be icc.

O   specify compiler options, BLAS and LAPACK

Your MKLROOT=/IITM_GPFS_FS1/sware/intel/composer_xe_2013.0.079/mkl
Your MKL_TARGET_ARCH=intel64

Current settings:
 O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
 F   FFTW options:-DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 L   Linker Flags:$(FOPT) -L$(MKLROOT)/lib/intel64 -pthread
 P   Preprocessor flags   '-DParallel'
 R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread
 FL  FFTW_LIBS:   -lfftw3_mpi -lfftw3
-L/home2/phd/ph13d050/fftw333/lib
 S   Save and Quit
 Q   Quit abandon changes


::Parallel execution:

Shared Memory Architecture? (y/N): N

Do you know/need a command to bind your jobs to specific nodes ?N

Set MPI_REMOTE to  0 / 1: 1

Remote shell (default is ssh) = ssh

   Do you have MPI, Scalapack and FFTW installed and intend to run
   finegrained parallel? . y


Your compiler: mpiifort

Please specify whether you want to use FFTW3 (default) or FFTW2  (FFTW3 /
FFTW2): FFTW3

Present FFTWpath is: /home2/phd/ph13d050/fftw333

Your FFTW_LIBS are: -lfftw3_mpi -lfftw3 -L/home2/phd/ph13d050/fftw333/lib
Your FFTW_OPT are : -DFFTW3 -I/home2/phd/ph13d050/fftw333/include

is this correct? enter Y (default) or n: Y

   Current settings:

 FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3
-L/home2/phd/ph13d050/fftw333/lib  +  -DFFTW3
-I/home2/phd/ph13d050/fftw333/include (already set)
 RP  RP_LIB(SCALAPACK+PBLAS): -mt_mpi -lmkl_scalapack_lp64
-lmkl_blacs_lp64 $(R_LIBS)
 FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
 MP  MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_

 S   Save and Quit
 Q   Quit abandon changes

 To change an item select option.

=

However, this installation gave some bugs due to which lapw0_mpi is not
displaying in the Wien2k root directory. Thanks to prof. Gavin Abo for his
kind suggestions, but unfortunately the errors are not stoppable.

After compilation of all programmes, the error msgs are

===
Compile time errors (if any) were:
SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1
SRC_dstart/compile.msg:make: *** [para] Error 2
SRC_hf/compile.msg:make[1]: *** [hf_mpi] Error 1
SRC_hf/compile.msg:make: *** [rp] Error 2
SRC_hf/compile.msg:make[1]: *** [hfc_mpi] Error 1
SRC_hf/compile.msg:make: *** [cp] Error 2
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

==

I have checked the compile.msg in SRC_lapw0 which says as


==

vim compile.msg


mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c pbea.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c pbem.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c poissn.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c pwxad4.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c readstruct.f
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c rean0.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c rean3.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -DFFTW3 -I/home2/phd/ph13d050/fftw333/include
 -DParallel -c rean4.F
mpiifort -FR -mp1 -w -prec_div -pc80 -pad 

[Wien] Increasing charge density for dense k-mesh.

[venkatesh chandragiri]

Dear Prof. Blah and wien2k users,

The values of charge density are increasing (diverging), if i am increasing
the k-point mesh size. There are two cases i want to present here.

*1. converged case.*

In this case, I have taken a super cell of 2x2x1 made from a 225 space
group which contains 64 number of atoms. The composition is
Fe2VAl0.94Sn0.06 (Sn doped at Al-site of Fe2VAl alloy). For a 10
irreducible k-points (2x2x5), the calculations are converged by using a
mixxer value of 0.1 (case.inM)and TEMP 0.001 instead of TETRA 0.000 for
Brillouin zone sampling (case.2inc). But, after convergence, i want to
calculate the transport properties of system using Boltztrap code and for
that i need to have a dense k-mesh as suggested by the earlier reports.
Hence, i increased the k-mesh size/ irreducible number of k-points to 41
(3x3x9). But, unfortunately, i have got an increase of charge density
approximately 2 orders greater for the first cycle of run. Hence, i was
waited to get the convergence and allowed to run the calculation further.
But, till now i have not get any charge convergence and it is going to be
diverge further as shown in below.

=
[venkatesh@phy Fe2VA94Sn06_SP_SCF]$ grep :DIS Fe2VA94Sn06_SP_SCF.scf
:DIS  :  CHARGE DISTANCE   ( 1.1613791 for atom   24 spin 1)
0.9921918
:DIS  :  CHARGE DISTANCE   ( 0.9268038 for atom1 spin 1)
0.7520827
:DIS  :  CHARGE DISTANCE   ( 1.4295105 for atom4 spin 1)
0.8726647
:DIS  :  CHARGE DISTANCE   ( 1.3846340 for atom   17 spin 1)
0.9185441
:DIS  :  CHARGE DISTANCE   ( 1.1669106 for atom   17 spin 2)
0.6507814
:DIS  :  CHARGE DISTANCE   ( 1.0342075 for atom   26 spin 2)
0.8102410
:DIS  :  CHARGE DISTANCE   ( 0.9953830 for atom   17 spin 2)
0.5721908
:DIS  :  CHARGE DISTANCE   ( 1.1871654 for atom   26 spin 2)
0.5983795
:DIS  :  CHARGE DISTANCE   ( 2.2407179 for atom   43 spin 1)
1.0599120
:DIS  :  CHARGE DISTANCE   ( 0.9252437 for atom   10 spin 2)
0.4143075
:DIS  :  CHARGE DISTANCE   ( 0.5971623 for atom3 spin 2)
0.3736421
:DIS  :  CHARGE DISTANCE   ( 0.9657706 for atom3 spin 1)
0.4153846
:DIS  :  CHARGE DISTANCE   ( 0.8263569 for atom   25 spin 2)
0.5691480
:DIS  :  CHARGE DISTANCE   ( 0.9041626 for atom   18 spin 2)
0.3784629
:DIS  :  CHARGE DISTANCE   ( 0.9330161 for atom   25 spin 2)
0.5479255
:DIS  :  CHARGE DISTANCE   ( 0.4917141 for atom   21 spin 2)
0.3249724
:DIS  :  CHARGE DISTANCE   ( 0.6104868 for atom   27 spin 1)
0.3005113
:DIS  :  CHARGE DISTANCE   ( 0.5500539 for atom1 spin 2)
0.3123969
:DIS  :  CHARGE DISTANCE   ( 0.5006123 for atom8 spin 1)
0.2811692
:DIS  :  CHARGE DISTANCE   ( 0.4191734 for atom   28 spin 1)
0.2623780
:DIS  :  CHARGE DISTANCE   ( 0.5076416 for atom   24 spin 1)
0.2240942
:DIS  :  CHARGE DISTANCE   ( 0.3269785 for atom   17 spin 2)
0.1908877
:DIS  :  CHARGE DISTANCE   ( 0.4312143 for atom   32 spin 1)
0.1813363
:DIS  :  CHARGE DISTANCE   ( 0.2811455 for atom   23 spin 1)
0.1468832
:DIS  :  CHARGE DISTANCE   ( 0.3070863 for atom6 spin 1)
0.1403603
:DIS  :  CHARGE DISTANCE   ( 0.2073627 for atom   32 spin 2)
0.1157839
:DIS  :  CHARGE DISTANCE   ( 0.2537000 for atom7 spin 1)
0.1134104
:DIS  :  CHARGE DISTANCE   ( 0.2114046 for atom   32 spin 2)
0.1023255
:DIS  :  CHARGE DISTANCE   ( 0.1765545 for atom   17 spin 2)
0.1027730
:DIS  :  CHARGE DISTANCE   ( 0.2332213 for atom   27 spin 2)
0.1339720
:DIS  :  CHARGE DISTANCE   ( 0.1359126 for atom   24 spin 2)
0.0621740
:DIS  :  CHARGE DISTANCE   ( 0.0777887 for atom   17 spin 2)
0.0432868
:DIS  :  CHARGE DISTANCE   ( 0.0628815 for atom6 spin 2)
0.0430123
:DIS  :  CHARGE DISTANCE   ( 0.0549337 for atom6 spin 1)
0.0335315
:DIS  :  CHARGE DISTANCE   ( 0.0842741 for atom   22 spin 2)
0.0448856
:DIS  :  CHARGE DISTANCE   ( 0.0413700 for atom   32 spin 1)
0.0240587
:DIS  :  CHARGE DISTANCE   ( 0.0516007 for atom   23 spin 2)
0.0226658
:DIS  :  CHARGE DISTANCE   ( 0.0580145 for atom   23 spin 1)
0.0295119
:DIS  :  CHARGE DISTANCE   ( 0.0227645 for atom   42 spin 2)
0.0127768
:DIS  :  CHARGE DISTANCE   ( 0.0283147 for atom   17 spin 2)
0.0166658
:DIS  :  CHARGE DISTANCE   ( 0.0172493 for atom   11 spin 2)
0.0103703
:DIS  :  CHARGE DISTANCE   ( 0.0248151 for atom   20 spin 2)
0.0113135
:DIS  :  CHARGE DISTANCE   ( 0.0213606 for atom1 spin 2)
0.0099210
:DIS  :  CHARGE DISTANCE   ( 0.0232355 for atom2 spin 2)
0.0122684
:DIS  :  CHARGE DISTANCE   ( 0.0211512 for atom6 spin 1)
0.0097885
:DIS  :  CHARGE DISTANCE   ( 0.0140426 for atom   32 spin 2)
0.0064457
:DIS  :  CHARGE DISTANCE   ( 0.0204967 for atom   32 spin 1)
0.0092715
:DIS  :  CHARGE DISTANCE   ( 0.0074469 for atom   22 spin 2)
0.0034723
:DIS  :  CHARGE DISTANCE   ( 0.0063875 for atom   20 spin 1)
0.0035126
:DIS  :  CHARGE DISTANCE   ( 0.0063133 

[Wien] All calculations are stopped due to stop error

[venkatesh chandragiri]

Dear sir,

I am using departmental server computer system where many number of
calculations due to other programmes are going on in daily. In this, i am
also doing calculations using Wien2k. It is a serial processing system and
i started 5 calculations using different folders (different sessions).
Suddenly, my all calculations are  stopped in the middle after running few
scf cycles and saying that Stop error in show day file. In up/dn
lapw1 error files, it is showing error in LAPW1 (does not giving any extra
information why it got stopped).

Is this error has any relation with storage capacity and memory usage of
the computer..? Because, i have seen that the calculations placed by others
have taken all 100 % CPU memory while running.

I have gone through the wien2k mailing list fairly but i have not seen any
discussion about this type of error. Kindly, help me to guess the error and
the possible solution.

thanking you and looking forward to your answer.

regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +919445909693
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Re: [Wien] All calculations are stopped due to stop error

[venkatesh chandragiri]

Dear Sir,
Thanks for your prompt reply.

Oleg:
The fact that _all_ your jobs terminated at the same time indicates that the
reason is likely outside of Wien2k.

venkatesh:
Yes sir, as you said all the calculations are stopped at the same time.
Further, ls -ltr gives .ouput1up/dn, .vectorup/dn, .energyup/dn,
.dayfile (=case). But, these files does not contains any information
regarding the stop error.

Do you have any other guesses...?

However, I re-started one of the calculation just now itself. At present,
it is running and let see whether this error is repeatable or not



regrads,

venkatesh
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[Wien] need help in understanding the case.instrans file in Botlztrap code

[venkatesh chandragiri]

Dear sir,

Kindly help me to understand some of the parameters of the Bolztrap input
file case.intrans in the user guide.

In the 2nd line from the bottom in case.intrans, i have seen a parameter
which is described in a short sentence as number of fixed doping.  Is this
means, we are choosing the number of doping concentrations where the
properties could be evolved...? I think, with a predefined doping
numbers, we should also give the corresponding values of
concentrations in the below (ie. 1st line from the bottom).

The default values defined in the Botlztrap user guide are

--
2   : number of fixed dopings
1E20 -1E20: fixed doping levels in cm^-3
---

By the combinations of these two parameters, one can able to keep the
chemical potential at a fixed places (given by these concentration values)
in DOS spectrum and obtain the transport properties for corresponding
doping levels. is n't it ..?

what is the meaning of negative sign in front of concentration
values (1st line from the bottom)..? Is it represents the concentration for
electrons..? (means, holes will get +ve sign).


It is a great help for me, if you explains these parameters in terms
of their physical significance.

thanking you and looking forward to answers.


regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +919445909693
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[Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear Blaha sir,

Please, excuse me for the delayed reply. In the below, i have given the
answers for your comments

a) The first thing: Which magnetic state do you get for the normal Fe2VAl
compound (in the normal small unit cell) ???

Answer :

For normal Fe2VAl compound, the calculations shows the non magnetic ground
state with zero total magnetic moment.


b) Even when Fe2VAl turns out to be nonmagnetic ???, by doping with Si, you
introduce an extra electron into the system and thus you could get some
magnetism, maybe even some strange one, although your numbers did not
look very convincing and since you sent several series of MMI values, it is
not really clear what one should say.

Answer:

Yes sir, introduction of Si into the Al-site may results some magnetic
nature of the doped system. To notice this, i have done calculations for
different doping levels of Si and the total magnetic moments are given as
fallows.

Mtotal(ub/f.u)
1.5E-5 for x =0  (Fe2VAl)

-0.0348 for x = 0.065 (This was the alloy under present discussion)

-1.2038E-4 for x = 0.125

0.10999 for x =0.25

0.34886 for x = 0.5

0.85612 for x = 1  (Fe2VSi)


c)grep :MMI00x case.scf must be really stable.

Answer:

i have seen the convergence for the 41th atom for x = 0.0625 alloy, the
moments are well converged up to third decimal point. kindly, see the below
details.

:MMI041: MAGNETIC MOMENT IN SPHERE  41=1.00142
:MMI041: MAGNETIC MOMENT IN SPHERE  41=0.98544
:MMI041: MAGNETIC MOMENT IN SPHERE  41=0.90941
:MMI041: MAGNETIC MOMENT IN SPHERE  41=0.87627
:MMI041: MAGNETIC MOMENT IN SPHERE  41=0.52277
:MMI041: MAGNETIC MOMENT IN SPHERE  41=0.37124
:MMI041: MAGNETIC MOMENT IN SPHERE  41=0.08345
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.06480
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.11310
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.10418
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.15170
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.19035
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.19300
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.17201
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.20097
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.24794
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.27963
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.28508
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.29251
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.31931
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.33522
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.33897
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.35567
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.32782
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.32364
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.31298
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.28405
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.26110
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.18485
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.17598
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.14717
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.13809
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.12733
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.12009
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.11444
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.08895
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.09288
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.07238
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.07069
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.06820
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.06445
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.06526
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05900
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05959
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05841
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05780
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05715
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05646
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05631
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05587
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05587
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05571
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05564
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05545
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05526
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05536
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05544
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05553
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05564
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05566
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05572
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05592
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05602
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05624
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05641
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05651
:MMI041: 

[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear sir ,

I have done the non spin polarized calculations and compared the total
energy value with the spin polarized case.

Non spin polarized case:

Fe2VA94Si06_NM_SCF.scf::ENE  : ** TOTAL ENERGY IN Ry =
-119704.65438816



Spin polarized case:

Fe2VA94Si06_SP_SCF.scf::ENE  : ** TOTAL ENERGY IN Ry =
-119704.65580990


So, what one can infer from the almost similar values of energy in
both spin polarized
and Non spin polarized case?

Looking forward to your comments

regards,

venkatesh.


-- Forwarded message --
From: venkatesh chandragiri venkyphysicsi...@gmail.com
Date: Thu, Aug 15, 2013 at 10:57 PM
Subject: need clarification on changes in spin magnetic moment in cell
after SCF run
To: wien@zeus.theochem.tuwien.ac.at


Dear Sir,

I did the calculations on 225 space group compounds as regular methodology
in Wien2k such as running volume optimization and Force minimization before
going to the final SCF. I have few doubts on the results that i have obtain
as written below

1. I found that total magnetic moment of my structure is  0 uB (Bohr
magnetron) which is predicted for my case. But, whenever working with run
scf by taking Force optimized case.struct file, i got increased total
magnetic moment  to -0.00168 uB. So, why this increase in magnetic moment
happens, Is there ant correction to be done..?

2. As i already done scf calculations while doing Force minimization, can i
use this case.scf file for my further property estimations like..DOS,
magnetic moment, band structure and optical properties...etc.? (Because
this struct file have total magnetic moment same as predicted).

3. I have got negative total magnetic moments for some structures, Is that
means these structures have anti ferromagnetic ground state..?

looking forward to your responses.

thanks in advance

regards,
Ch. Venkatesh,
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[Wien] Re : need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear Gerhard sir,

I have given replies to some of your comments. Please, give me the
suggestions on the magnetic state of the system in the present discussion.

 I would say,
you can not draw any conclusion from those numbers
without knowledge what atoms that are and without knowledge about the
number of k points, and number of plane waves, and other things.


The super cell structure (2x2x1) is made with 225 space group. The
composition of the system is Fe2VAl0.935Si0.065 (Si doped in Al-site
of Fe2VAl).




The number of irreducible BZ k-points are 10 (2x2x5 mesh). with total
64 atoms (26 formula units)


The number of plan waves used are 5952



=

Fe2VA94Si06_SP_SCF
P   LATTICE,NONEQUIV.ATOMS: 64
MODE OF CALC=RELA unit=bohr
 21.523876 21.523876 10.761938 90.00 90.00 90.00
ATOM  -1: X=0.99989106 Y=0.50010547 Z=0.00026035
  MULT= 1  ISPLIT= 8
Fe1NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -2: X=0.5329 Y=0.50021710 Z=0.4650
  MULT= 1  ISPLIT= 8
Fe2NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -3: X=0.99976873 Y=0.7243 Z=0.6501
  MULT= 1  ISPLIT= 8
Fe3NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -4: X=0.50175057 Y=0.99825105 Z=0.99691359
  MULT= 1  ISPLIT= 8
Fe4NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -5: X=0.25010885 Y=0.50010551 Z=0.00026034
  MULT= 1  ISPLIT= 8
Fe5NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -6: X=0.74999681 Y=0.50021710 Z=0.4656
  MULT= 1  ISPLIT= 8
Fe6NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -7: X=0.25023116 Y=0.7241 Z=0.6501
  MULT= 1  ISPLIT= 8
Fe7NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -8: X=0.74824954 Y=0.99825105 Z=0.99691361
  MULT= 1  ISPLIT= 8
Fe8NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM  -9: X=0.99989853 Y=0.24987685 Z=0.00023635
  MULT= 1  ISPLIT= 8
Fe9NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -10: X=0.5911 Y=0.24978894 Z=0.4386
  MULT= 1  ISPLIT= 8
Fe10   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -11: X=0.99977614 Y=0.74999320 Z=0.4266
  MULT= 1  ISPLIT= 8
Fe11   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -12: X=0.50175577 Y=0.75173859 Z=0.99691120
  MULT= 1  ISPLIT= 8
Fe12   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -13: X=0.25010135 Y=0.24987685 Z=0.00023635
  MULT= 1  ISPLIT= 8
Fe13   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -14: X=0.74999104 Y=0.24978892 Z=0.4386
  MULT= 1  ISPLIT= 8
Fe14   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -15: X=0.25022373 Y=0.74999320 Z=0.4265
  MULT= 1  ISPLIT= 8
Fe15   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -16: X=0.74824433 Y=0.75173859 Z=0.99691121
  MULT= 1  ISPLIT= 8
Fe16   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -17: X=0.99989106 Y=0.50010546 Z=0.49973965
  MULT= 1  ISPLIT= 8
Fe17   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -18: X=0.5329 Y=0.50021710 Z=0.50005350
  MULT= 1  ISPLIT= 8
Fe18   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0
ATOM -19: X=0.99976873 Y=0.7243 Z=0.50003499
  MULT= 1  ISPLIT= 8
Fe19   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -20: X=0.50175057 Y=0.99825105 Z=0.50308641
  MULT= 1  ISPLIT= 8
Fe20   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -21: X=0.25010885 Y=0.50010551 Z=0.49973966
  MULT= 1  ISPLIT= 8
Fe21   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -22: X=0.74999681 Y=0.50021710 Z=0.50005344
  MULT= 1  ISPLIT= 8
Fe22   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0
ATOM -23: X=0.25023116 Y=0.7241 Z=0.50003499
  MULT= 1  ISPLIT= 8
Fe23   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -24: X=0.74824954 Y=0.99825105 Z=0.50308639
  MULT= 1  ISPLIT= 8
Fe24   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -25: X=0.99989853 Y=0.24987685 Z=0.49976365
  MULT= 1  ISPLIT= 8
Fe25   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -26: X=0.5911 Y=0.24978894 Z=0.50005614
  MULT= 1  ISPLIT= 8
Fe26   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -27: X=0.99977614 Y=0.74999321 Z=0.50005734
  MULT= 1  ISPLIT= 8
Fe27   NPT=  781  R0=0.5000 RMT=2.2200   Z: 26.0

ATOM -28: X=0.50175577 Y=0.75173859 Z=0.50308880
  MULT= 1  ISPLIT= 8
Fe28   NPT=  781  R0=0.5000 RMT=

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear sir,

i have tried what you told, these are the resultsplease look into this
and send me your suggestions.

By the way, make grep for MMI037, MMI041 and other, and check if the
moments are stable

Yes sir, the moments are quite stable as you can you see from the below
data. Further, i have also given the charge convergence data on this
structure.

:MMI037: MAGNETIC MOMENT IN SPHERE  37=0.99890
:MMI037: MAGNETIC MOMENT IN SPHERE  37=0.98252
:MMI037: MAGNETIC MOMENT IN SPHERE  37=0.91246
:MMI037: MAGNETIC MOMENT IN SPHERE  37=0.86222
:MMI037: MAGNETIC MOMENT IN SPHERE  37=0.46132
:MMI037: MAGNETIC MOMENT IN SPHERE  37=0.24506
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.02647
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.22951
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.29596
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.30481
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.36137
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.39686
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.38935
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.37947
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.41662
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.47517
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.50761
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.51875
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.52907
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.55824
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.57765
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.58062
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.58983
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.54167
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.52323
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.49507
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.43701
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.39004
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.23647
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.23305
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.18129
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.16631
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.15073
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.14239
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.13428
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.10596
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.11202
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.09177
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.08887
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.08722
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.08301
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.08345
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.07489
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.07535
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.07340
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.07175
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.07002
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06838
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06762
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06678
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06665
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06627
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06597
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06547
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06491
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06498
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06502
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06507
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06506
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06509
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06508
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06506
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06503
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06504
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06504
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06505
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06509
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06511
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06512
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06513
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06516
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06515
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06520
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06521
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06524
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06525


--

:MMI041: MAGNETIC 

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear sir,

I am very thankful for your prompt reply. I have few comments on your
reply as given below


If the total magnetic moment appears/disappears during geometry
optimization, it means that you are close to a non-magnetic/magnetic
phase transition.


Yes sir, my structure has to be non-magnetic one.


It can happen that a functional does not give the correct magnetic phase.

Sir, i have used same functional (PBE-GGA) for the both force
optimization and scf run. In Force optimization, i have got MMTOT = 0
uB, but in scf case with optimized structure gives -0.00168 uB. Why
this happens even i took same functional form.

The sign of :MMTOT has no physical meaning. What is important is to
compare the signs of the magnetic moments in the spheres (:MMI00).

Sir, i have seen MMI of all spheres in the given structure. It is
observed that some of the random spheres have negative moments with
different amplitudes and the others have positive magnetic moments of
different amplitudes. what sort of magnetic nature this indicates...?
can we call it as a Non-co-linear magnetic structure..?


   Thanking you and looking forward to your comments sir,


regards,

Ch. Venkatesh,

C/o. Prof. V. Srinivas,
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +919445909693
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Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

[venkatesh chandragiri]

Dear Gerhard Sir,

i am very much thankful for your comments.

I gave the answers for your comments. please respond with some suggestions.

How well are youre charges converged ? (see e.g. in the dayfile)
In Force optimization the charge convergence is most probably better then in
youre regular calculation?
Did you use -cc = 0.0001 or something like that.

Answer :

Sir, i did Force optimization and the SCF after Force optimization, in a
separate folders. I am sending the charge convergences for the last
cycles in each folder.

Force optimized case

:DIS : CHARGE DISTANCE (0.0003282 for atom 1 spin 1) 0.0001963


SCF case (using Force optimized structure)

:DIS : CHARGE DISTANCE (0.731 for atom 18 spin 2) 0.351

A moment of -0.00168 uB is essentially Zero.
Are youre MMI in the same order ?

Answer:

I am pasting the list of MMI's in my SCF case.

:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.00168
--- atom dependend parameter MMI ---
:MMI001: MAGNETIC MOMENT IN SPHERE   1=0.6
:MMI002: MAGNETIC MOMENT IN SPHERE   2=0.00018
:MMI003: MAGNETIC MOMENT IN SPHERE   3=0.00016
:MMI004: MAGNETIC MOMENT IN SPHERE   4=0.00012
:MMI005: MAGNETIC MOMENT IN SPHERE   5=   -0.00013
:MMI006: MAGNETIC MOMENT IN SPHERE   6=   -0.6
:MMI007: MAGNETIC MOMENT IN SPHERE   7=   -0.00010
:MMI008: MAGNETIC MOMENT IN SPHERE   8=   -0.4
:MMI009: MAGNETIC MOMENT IN SPHERE   9=0.8
:MMI010: MAGNETIC MOMENT IN SPHERE  10=0.7
:MMI011: MAGNETIC MOMENT IN SPHERE  11=0.00011
:MMI012: MAGNETIC MOMENT IN SPHERE  12=0.00012
:MMI013: MAGNETIC MOMENT IN SPHERE  13=   -0.7
:MMI014: MAGNETIC MOMENT IN SPHERE  14=   -0.00015
:MMI015: MAGNETIC MOMENT IN SPHERE  15=   -0.00011
:MMI016: MAGNETIC MOMENT IN SPHERE  16=   -0.00016
:MMI017: MAGNETIC MOMENT IN SPHERE  17=0.6
:MMI018: MAGNETIC MOMENT IN SPHERE  18=0.00018
:MMI019: MAGNETIC MOMENT IN SPHERE  19=0.00016
:MMI020: MAGNETIC MOMENT IN SPHERE  20=0.00012
:MMI021: MAGNETIC MOMENT IN SPHERE  21=   -0.00013
:MMI022: MAGNETIC MOMENT IN SPHERE  22=   -0.6
:MMI023: MAGNETIC MOMENT IN SPHERE  23=   -0.00010
:MMI024: MAGNETIC MOMENT IN SPHERE  24=   -0.4
:MMI025: MAGNETIC MOMENT IN SPHERE  25=0.8
:MMI026: MAGNETIC MOMENT IN SPHERE  26=0.7
:MMI027: MAGNETIC MOMENT IN SPHERE  27=0.00011
:MMI028: MAGNETIC MOMENT IN SPHERE  28=0.00012
:MMI029: MAGNETIC MOMENT IN SPHERE  29=   -0.7
:MMI030: MAGNETIC MOMENT IN SPHERE  30=   -0.00015
:MMI031: MAGNETIC MOMENT IN SPHERE  31=   -0.00011
:MMI032: MAGNETIC MOMENT IN SPHERE  32=   -0.00016
:MMI033: MAGNETIC MOMENT IN SPHERE  33=   -0.1
:MMI034: MAGNETIC MOMENT IN SPHERE  34=   -0.1
:MMI035: MAGNETIC MOMENT IN SPHERE  35=   -0.1
:MMI036: MAGNETIC MOMENT IN SPHERE  36=   -0.1
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.5
:MMI038: MAGNETIC MOMENT IN SPHERE  38=   -0.7
:MMI039: MAGNETIC MOMENT IN SPHERE  39=   -0.5
:MMI040: MAGNETIC MOMENT IN SPHERE  40=   -0.3
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.3
:MMI042: MAGNETIC MOMENT IN SPHERE  42=   -0.5
:MMI043: MAGNETIC MOMENT IN SPHERE  43=   -0.7
:MMI044: MAGNETIC MOMENT IN SPHERE  44=   -0.5
:MMI045: MAGNETIC MOMENT IN SPHERE  45=   -0.1
:MMI046: MAGNETIC MOMENT IN SPHERE  46=   -0.1
:MMI047: MAGNETIC MOMENT IN SPHERE  47=   -0.1
:MMI048: MAGNETIC MOMENT IN SPHERE  48=   -0.1
:MMI049: MAGNETIC MOMENT IN SPHERE  49=   -0.7
:MMI050: MAGNETIC MOMENT IN SPHERE  50=   -0.5
:MMI051: MAGNETIC MOMENT IN SPHERE  51=   -0.3
:MMI052: MAGNETIC MOMENT IN SPHERE  52=   -0.6
:MMI053: MAGNETIC MOMENT IN SPHERE  53=   -0.1
:MMI054: MAGNETIC MOMENT IN SPHERE  54=   -0.1
:MMI055: MAGNETIC MOMENT IN SPHERE  55=   -0.1
:MMI056: MAGNETIC MOMENT IN SPHERE  56=   -0.1
:MMI057: MAGNETIC MOMENT IN SPHERE  57=   -0.1
:MMI058: MAGNETIC MOMENT IN SPHERE  58=   -0.1
:MMI059: MAGNETIC MOMENT IN SPHERE  59=   -0.1
:MMI060: MAGNETIC MOMENT IN SPHERE  60=   -0.1
:MMI061: MAGNETIC MOMENT IN SPHERE  61=   -0.6
:MMI062: MAGNETIC MOMENT IN SPHERE  62=   -0.3
:MMI063: MAGNETIC MOMENT IN SPHERE  63=   -0.6
:MMI064: MAGNETIC MOMENT IN SPHERE  64=   -0.6

Why do you use spin polarized calculations when you already know that the
material does not show any magnetic order ?

Answer :

Sir, i thought it is conventional way of proving my inter-metallic
material which is made
by the transition metal elements has non magnetic ground state.
Because, if i does not select the spin up/dn, i can get only up states
and i can not prove it by displaying its spin based band structure or
DOS.

I think we can call it as a non-magnetic calculations where spin
polarized case is 

[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva Tran sir)

[venkatesh chandragiri]

Dear Dobysheva / TranSir,

 your comments and suggested literature are very helpful  .

I gave the answers for your comments. please respond with some suggestions.

If the atomic magnetic moments are large enough it can be a kind of
antiferromagnetic order with a close to zero summary moment over the
unit cell. You did not write the magnitudes of atomic moments. If they
less than 0.1 uB - maybe this is a tail of the convergence procedure,
the scf cycle is not finished.

Answer:

I have pasted the list of MMI's of my present  SCF case in my previous
reply to Gerhard sir. It also says that SCF are completely converged
up to -c 0.0001 level.

But, i have another case where i got large negative spin magnetic
moment with proper SCF convergence.

please check the corresponding data of MMTOT and MMI's.


--- MMT ---
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.90492
--- atom dependend parameter MMI ---
:MMI001: MAGNETIC MOMENT IN SPHERE   1=0.00955
:MMI002: MAGNETIC MOMENT IN SPHERE   2=0.00741
:MMI003: MAGNETIC MOMENT IN SPHERE   3=0.00753
:MMI004: MAGNETIC MOMENT IN SPHERE   4=0.00473
:MMI005: MAGNETIC MOMENT IN SPHERE   5=0.00959
:MMI006: MAGNETIC MOMENT IN SPHERE   6=0.00749
:MMI007: MAGNETIC MOMENT IN SPHERE   7=0.00756
:MMI008: MAGNETIC MOMENT IN SPHERE   8=0.00472
:MMI009: MAGNETIC MOMENT IN SPHERE   9=0.00956
:MMI010: MAGNETIC MOMENT IN SPHERE  10=0.00764
:MMI011: MAGNETIC MOMENT IN SPHERE  11=0.00766
:MMI012: MAGNETIC MOMENT IN SPHERE  12=0.00493
:MMI013: MAGNETIC MOMENT IN SPHERE  13=0.00959
:MMI014: MAGNETIC MOMENT IN SPHERE  14=0.00765
:MMI015: MAGNETIC MOMENT IN SPHERE  15=0.00769
:MMI016: MAGNETIC MOMENT IN SPHERE  16=0.00494
:MMI017: MAGNETIC MOMENT IN SPHERE  17=0.00955
:MMI018: MAGNETIC MOMENT IN SPHERE  18=0.00741
:MMI019: MAGNETIC MOMENT IN SPHERE  19=0.00753
:MMI020: MAGNETIC MOMENT IN SPHERE  20=0.00473
:MMI021: MAGNETIC MOMENT IN SPHERE  21=0.00959
:MMI022: MAGNETIC MOMENT IN SPHERE  22=0.00749
:MMI023: MAGNETIC MOMENT IN SPHERE  23=0.00756
:MMI024: MAGNETIC MOMENT IN SPHERE  24=0.00472
:MMI025: MAGNETIC MOMENT IN SPHERE  25=0.00956
:MMI026: MAGNETIC MOMENT IN SPHERE  26=0.00764
:MMI027: MAGNETIC MOMENT IN SPHERE  27=0.00766
:MMI028: MAGNETIC MOMENT IN SPHERE  28=0.00493
:MMI029: MAGNETIC MOMENT IN SPHERE  29=0.00959
:MMI030: MAGNETIC MOMENT IN SPHERE  30=0.00765
:MMI031: MAGNETIC MOMENT IN SPHERE  31=0.00769
:MMI032: MAGNETIC MOMENT IN SPHERE  32=0.00494
:MMI033: MAGNETIC MOMENT IN SPHERE  33=0.00019
:MMI034: MAGNETIC MOMENT IN SPHERE  34=0.00027
:MMI035: MAGNETIC MOMENT IN SPHERE  35=0.00019
:MMI036: MAGNETIC MOMENT IN SPHERE  36=0.00027
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06525
:MMI038: MAGNETIC MOMENT IN SPHERE  38=   -0.06523
:MMI039: MAGNETIC MOMENT IN SPHERE  39=   -0.06527
:MMI040: MAGNETIC MOMENT IN SPHERE  40=   -0.06527
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05740
:MMI042: MAGNETIC MOMENT IN SPHERE  42=   -0.05772
:MMI043: MAGNETIC MOMENT IN SPHERE  43=   -0.05790
:MMI044: MAGNETIC MOMENT IN SPHERE  44=   -0.05880
:MMI045: MAGNETIC MOMENT IN SPHERE  45=0.00019
:MMI046: MAGNETIC MOMENT IN SPHERE  46=0.00019
:MMI047: MAGNETIC MOMENT IN SPHERE  47=0.00027
:MMI048: MAGNETIC MOMENT IN SPHERE  48=0.00027
:MMI049: MAGNETIC MOMENT IN SPHERE  49=   -0.05864
:MMI050: MAGNETIC MOMENT IN SPHERE  50=   -0.05866
:MMI051: MAGNETIC MOMENT IN SPHERE  51=   -0.05871
:MMI052: MAGNETIC MOMENT IN SPHERE  52=   -0.05866
:MMI053: MAGNETIC MOMENT IN SPHERE  53=0.00023
:MMI054: MAGNETIC MOMENT IN SPHERE  54=0.00023
:MMI055: MAGNETIC MOMENT IN SPHERE  55=0.00023
:MMI056: MAGNETIC MOMENT IN SPHERE  56=0.00023
:MMI057: MAGNETIC MOMENT IN SPHERE  57=0.00011
:MMI058: MAGNETIC MOMENT IN SPHERE  58=0.00023
:MMI059: MAGNETIC MOMENT IN SPHERE  59=0.00023
:MMI060: MAGNETIC MOMENT IN SPHERE  60=0.00036
:MMI061: MAGNETIC MOMENT IN SPHERE  61=   -0.05859
:MMI062: MAGNETIC MOMENT IN SPHERE  62=   -0.05860
:MMI063: MAGNETIC MOMENT IN SPHERE  63=   -0.05876
:MMI064: MAGNETIC MOMENT IN SPHERE  64=   -0.05875

According to you, the nature of the above sample is not
anti-ferromagnetic like. But, by seeing the above data what kind of
magnetic nature you guess. Is it Ferri-magnetic like..?

thanking you sir, looking forward to your suggestions and comments.

regards,

venkatesh
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Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

[venkatesh chandragiri]

Dear Gerhard sir,

thanks for your clarification. I have another case where i got large
negative total spin magnetic moment with proper SCF convergence. here,
i got same MMTOT values on both cases (Force optimized one and SCF
one)

please check the corresponding data of MMTOT and MMI's.


--- MMT ---
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =-0.90492
--- atom dependend parameter MMI ---
:MMI001: MAGNETIC MOMENT IN SPHERE   1=0.00955
:MMI002: MAGNETIC MOMENT IN SPHERE   2=0.00741
:MMI003: MAGNETIC MOMENT IN SPHERE   3=0.00753
:MMI004: MAGNETIC MOMENT IN SPHERE   4=0.00473
:MMI005: MAGNETIC MOMENT IN SPHERE   5=0.00959
:MMI006: MAGNETIC MOMENT IN SPHERE   6=0.00749
:MMI007: MAGNETIC MOMENT IN SPHERE   7=0.00756
:MMI008: MAGNETIC MOMENT IN SPHERE   8=0.00472
:MMI009: MAGNETIC MOMENT IN SPHERE   9=0.00956
:MMI010: MAGNETIC MOMENT IN SPHERE  10=0.00764
:MMI011: MAGNETIC MOMENT IN SPHERE  11=0.00766
:MMI012: MAGNETIC MOMENT IN SPHERE  12=0.00493
:MMI013: MAGNETIC MOMENT IN SPHERE  13=0.00959
:MMI014: MAGNETIC MOMENT IN SPHERE  14=0.00765
:MMI015: MAGNETIC MOMENT IN SPHERE  15=0.00769
:MMI016: MAGNETIC MOMENT IN SPHERE  16=0.00494
:MMI017: MAGNETIC MOMENT IN SPHERE  17=0.00955
:MMI018: MAGNETIC MOMENT IN SPHERE  18=0.00741
:MMI019: MAGNETIC MOMENT IN SPHERE  19=0.00753
:MMI020: MAGNETIC MOMENT IN SPHERE  20=0.00473
:MMI021: MAGNETIC MOMENT IN SPHERE  21=0.00959
:MMI022: MAGNETIC MOMENT IN SPHERE  22=0.00749
:MMI023: MAGNETIC MOMENT IN SPHERE  23=0.00756
:MMI024: MAGNETIC MOMENT IN SPHERE  24=0.00472
:MMI025: MAGNETIC MOMENT IN SPHERE  25=0.00956
:MMI026: MAGNETIC MOMENT IN SPHERE  26=0.00764
:MMI027: MAGNETIC MOMENT IN SPHERE  27=0.00766
:MMI028: MAGNETIC MOMENT IN SPHERE  28=0.00493
:MMI029: MAGNETIC MOMENT IN SPHERE  29=0.00959
:MMI030: MAGNETIC MOMENT IN SPHERE  30=0.00765
:MMI031: MAGNETIC MOMENT IN SPHERE  31=0.00769
:MMI032: MAGNETIC MOMENT IN SPHERE  32=0.00494
:MMI033: MAGNETIC MOMENT IN SPHERE  33=0.00019
:MMI034: MAGNETIC MOMENT IN SPHERE  34=0.00027
:MMI035: MAGNETIC MOMENT IN SPHERE  35=0.00019
:MMI036: MAGNETIC MOMENT IN SPHERE  36=0.00027
:MMI037: MAGNETIC MOMENT IN SPHERE  37=   -0.06525
:MMI038: MAGNETIC MOMENT IN SPHERE  38=   -0.06523
:MMI039: MAGNETIC MOMENT IN SPHERE  39=   -0.06527
:MMI040: MAGNETIC MOMENT IN SPHERE  40=   -0.06527
:MMI041: MAGNETIC MOMENT IN SPHERE  41=   -0.05740
:MMI042: MAGNETIC MOMENT IN SPHERE  42=   -0.05772
:MMI043: MAGNETIC MOMENT IN SPHERE  43=   -0.05790
:MMI044: MAGNETIC MOMENT IN SPHERE  44=   -0.05880
:MMI045: MAGNETIC MOMENT IN SPHERE  45=0.00019
:MMI046: MAGNETIC MOMENT IN SPHERE  46=0.00019
:MMI047: MAGNETIC MOMENT IN SPHERE  47=0.00027
:MMI048: MAGNETIC MOMENT IN SPHERE  48=0.00027
:MMI049: MAGNETIC MOMENT IN SPHERE  49=   -0.05864
:MMI050: MAGNETIC MOMENT IN SPHERE  50=   -0.05866
:MMI051: MAGNETIC MOMENT IN SPHERE  51=   -0.05871
:MMI052: MAGNETIC MOMENT IN SPHERE  52=   -0.05866
:MMI053: MAGNETIC MOMENT IN SPHERE  53=0.00023
:MMI054: MAGNETIC MOMENT IN SPHERE  54=0.00023
:MMI055: MAGNETIC MOMENT IN SPHERE  55=0.00023
:MMI056: MAGNETIC MOMENT IN SPHERE  56=0.00023
:MMI057: MAGNETIC MOMENT IN SPHERE  57=0.00011
:MMI058: MAGNETIC MOMENT IN SPHERE  58=0.00023
:MMI059: MAGNETIC MOMENT IN SPHERE  59=0.00023
:MMI060: MAGNETIC MOMENT IN SPHERE  60=0.00036
:MMI061: MAGNETIC MOMENT IN SPHERE  61=   -0.05859
:MMI062: MAGNETIC MOMENT IN SPHERE  62=   -0.05860
:MMI063: MAGNETIC MOMENT IN SPHERE  63=   -0.05876
:MMI064: MAGNETIC MOMENT IN SPHERE  64=   -0.05875

The nature of the above sample is not anti-ferromagnetic like. But, by
seeing the above data what kind of magnetic nature you guess. Is it
Ferri-magnetic like..? or Is it also said to be a kind of magnetic
noise (But, MMTOT value is higher such that it is not said to be
noise)

thanking you sir for your support. Looking forward to your suggestions
and comments.

regards,

venkatesh
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[Wien] need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear Sir,

I did the calculations on 225 space group compounds as regular methodology
in Wien2k such as running volume optimization and Force minimization before
going to the final SCF. I have few doubts on the results that i have obtain
as written below

1. I found that total magnetic moment of my structure is  0 uB (Bohr
magnetron) which is predicted for my case. But, whenever working with run
scf by taking Force optimized case.struct file, i got increased total
magnetic moment  to -0.00168 uB. So, why this increase in magnetic moment
happens, Is there ant correction to be done..?

2. As i already done scf calculations while doing Force minimization, can i
use this case.scf file for my further property estimations like..DOS,
magnetic moment, band structure and optical properties...etc.? (Because
this struct file have total magnetic moment same as predicted).

3. I have got negative total magnetic moments for some structures, Is that
means these structures have anti ferromagnetic ground state..?

looking forward to your responses.

thanks in advance

regards,
Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +919445909693
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Re: [Wien] Plasma frequency in semi-metal case and effect of band folding on optical properties

[venkatesh chandragiri]

Dear sir,

*I thought your material has a gap, and the question was only direct
or indirect
.. ??*

If i did the calculations using the structure stimulated from the space
group (225), it shows a negative indirect band gap in the band structure
(negative indirect band gap means, the valance band maximum falls above the
Fermi level at gamma point and conduction band minimum falls below the
Fermi level at X-point ). Then, can i expect an intra-band contribution to
my optical property. Does it give any finite value of plasma frequency in
the indirect band gap case...?

At present, i did optical calculations on the primitive cell of same
structure where i could find the band folding across the Fermi level. Here,
 At gamma point, both the valance band maximum falls above the Fermi level
and conduction band minimum falls below the Fermi level, showing a direct
overlap between them due to band folding. As suggested by your reply, the
back folding of bands will not effect the system optical properties. Then,
this case is also similar to be a negative indirect band gap like.

So, what is importance of direct, indirect and negative indirect band gaps
while calculating the optical propertiesmay be i should need some
examples of experimental data to understand this. Can you suggest me some
references.

Looking forward to your answers and comments.

thanks for your contributions

regards,

venkatesh
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Re: [Wien] band structure_error in LAPW1

[venkatesh chandragiri]

Dear Prof. Blaha and Marks,

Thanks for your kindly reply. Yes, as you said the 2x2x2 super cell
containing 32 atoms takes time as n^3. After, x lapw1 -band -c -up was
over, the error file uplapw1.error goes empty automatically.

regards,
venkatesh.
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[Wien] Plasma frequency in semi-metal case and effect of band folding on optical properties

[venkatesh chandragiri]

Dear sir,

I have measured the optical properties of Fe2VAl material by creating a
primitive like lattice which contains 16 atoms. Being a semi-metal like
nature, Fe2VAl shows typical pseudo-gap like behaviour  in DOS spectrum.
However, i have seen that a few orbitals are crossing each other at gamma
point across the Fermi level. Hence, from the band structure point of view,
it could be said that there is no gap was observed. So, i thought to
evaluate the optical properties by implementing the intraband contribution
in case.injoint file (switch 6). But, though i have found very few
orbitals around the Fermi level, i got plasma frequency value about zero.
 i have searched in the mailing list regarding the plasma frequency and
found that for semiconductors and insulators, one would observe zero value
of plasma frequency. So, why in my case, i have seen zero value of plasma
frequency, though i have not seen any gap in my material band structure.


I also need another clarification regarding the effect of band folding on
the optical properties.

For a similar material, Fe2VAl, i have seen band folding effects whenever i
run the calculations by removing the symmetry of the material (in the super
cell case). Here, in the calculations with space group, i have seen
indirect band like crossover at gamma and X point in my band structure.
While, for supercell case, i have seen direct band like overlapping of
 orbitals at gamma point. As suggested by the wien2k mailing list, i have
understood the band folding effect in the super cell case. But, my doubt is
whether these band folding phenomena will effect the optical properties or
notif yes, then what are the changes i could guess in the optical
properties due to band folding.


looking forward to your replies and thanks in advance.

regards,

venkatesh
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[Wien] band structure_error in LAPW1

[venkatesh chandragiri]

Dear Wien2k users,

i am carrying the spaghetti calculation on the 2x2x2 super cell which
contains 32 atoms in the total unit cell. But after creating the
case.klist_band, the calculations for x lapw1 -band -c -up is taking more
time (approximately 2:30 hours) and i am forced to stop these calculations
as i found a message in  uplapw1.error saying that error in LAPW1.

Clue :

I have already done spaghetti calculations with the same stiochiometric
compound with 16 atoms in the unit cell and it took only 45 minutes (for
the same number of points along the k-path) to complete x lapw1 -band -c
-up and no message was found in uplapw1.error file.

I have found the details of executed things in the given folder by using
ls -altr. This give following

==

-rw-rw-r--  1 venkatesh venkatesh   5446 Jul 10 23:52
Fe2VAl222F_SP_F.klist
-rw-rw-r--  1 venkatesh venkatesh   9485 Jul 10 23:52 supportInfo.kpath
-rw-r--r--  1 venkatesh venkatesh   4041 Jul 10 23:52
Fe2VAl222F_SP_F.klist_band~
-rw-r--r--  1 venkatesh venkatesh   5446 Jul 10 23:54
Fe2VAl222F_SP_F.klist_band
-rw-rw-r--  1 venkatesh venkatesh  20132 Jul 10 23:54 :log
-rw-rw-r--  1 venkatesh venkatesh705 Jul 10 23:54 uplapw1.def
*-rw-rw-r--  1 venkatesh venkatesh 15 Jul 10 23:54 uplapw1.error*
-rw-rw-r--  1 venkatesh venkatesh   27812827 Jul 10 23:54
Fe2VAl222F_SP_F.nshup
-rw-rw-r--  1 venkatesh venkatesh  21005 Jul 10 23:57
Fe2VAl222F_SP_F.scf1up
drwxrwxr-x  2 venkatesh venkatesh  20480 Jul 11 02:16 .
-rw-rw-r--  1 venkatesh venkatesh 1483285378 Jul 11 02:39
Fe2VAl222F_SP_F.vectorup
-rw-rw-r--  1 venkatesh venkatesh1255365 Jul 11 02:39
Fe2VAl222F_SP_F.energyup
-rw-rw-r--  1 venkatesh venkatesh 738475 Jul 11 02:39
Fe2VAl222F_SP_F.output1up
drwx-- 95 venkatesh venkatesh   4096 Jul 11 02:40 ..
==

can anybody help me to find out that why x lapw1 -band -c -up is taking
more time to complete and what is its relation with uplapw1.error .

thanks in advance

with regards,

Ch. Venkatesh,
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[Wien] Fwd: band structure dependence on symmetry and complex calculation

[venkatesh chandragiri]

Dear sir,
i have not get any comments on my previous mail. So, forwarding the same
for your reference.

regards,

venkatesh.

-- Forwarded message --
From: venkatesh chandragiri venkyphysicsi...@gmail.com
Date: Sun, Jun 30, 2013 at 12:22 AM
Subject: Re: [Wien] band structure dependence on symmetry and complex
calculation
To: wien@zeus.theochem.tuwien.ac.at


Dear Xavier and Blaha,


thanks for your reply. Yes, a dense quantity of bands is also seen in
the primitive structure of Fe2VAl which has around 16 atoms. As Peter
Blaha suggested, back folding of bands is only the reason due to large
unit cell in the primitive case.


Now, i want to remove this back folding of bands. Because it creates
confuse when comparing the band structures while doping. Is it
possible to remove the back folding by modifying the k-path or by any
other means...? If yes, can you please help to do that...


Please, have a look into this article PHYSICAL REVIEW B 78, 165117
(2008 ). Here, i am providing a good example where the authors of
this article have worked on the same structure with doping of Nb in
place of V-atom and compare all band structures with doping effect.
Although, they made 2x2x2 super cell from the space group (225), the
bands are looks in indirect way at gamma and X point which is opposite
to my observation. Does you have any idea, what they might did to
avoid the band folding effects.


Looking forward to your valuable suggestions...


regards,

Ch. venkatesh
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[Wien] Error with case.irrepup/dn

[venkatesh chandragiri]

Dear wien2k users,

I have problem while plotting the band structure with x irrep up/dn
calculation. I have run the both x irrep up/dn, x lapw2 -qtl up/dn to
plot band character plots. However, after editing the case.insp, i am
getting the following error when i try to run x spaghatti up/dn.



 number of k-points read in case.vector= 152
forrtl: severe (64): input conversion error, unit 30, file
/home/venkatesh/Fe2VAl111_SP_F/Fe2VAl111_SP_F.irrepup
Image  PCRoutineLine
Source
spaghetti  0049AEFA  Unknown   Unknown  Unknown
spaghetti  004999F6  Unknown   Unknown  Unknown
spaghetti  00477650  Unknown   Unknown  Unknown
spaghetti  0046128E  Unknown   Unknown  Unknown
spaghetti  004607CF  Unknown   Unknown  Unknown
spaghetti  0042E71E  Unknown   Unknown  Unknown
spaghetti  0042BF18  Unknown   Unknown  Unknown
spaghetti  0041BE67  MAIN__261  spag.f
spaghetti  00402C6C  Unknown   Unknown  Unknown
libc.so.6  003D66C1ECDD  Unknown   Unknown  Unknown
spaghetti  00402B69  Unknown   Unknown  Unknown
0.036u 0.009s 0:00.04 75.0% 0+0k 0+8io 0pf+0w
error: command   /usr/local/WIEN2K_12/spaghetti upspaghetti.def   failed

--
Further, if i remove the case.irreup/dn files from the working folder, i
could able to run the x spaghatti up/dn without any error and plotting of
band structure was also observed.

So, can you kindly suggest me possible reason for the above mentioned error
and its possible solution.

thanks in advance

regards,

Ch. venkatesh
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[Wien] Re : band structure dependence on symmetry and complex calculation

[venkatesh chandragiri]

Dear P. Blaha and Xavier.

Thanks for your prompt replies on my doubt.

Related to the reply of P. Blaha, it is noticed that in my case both
structure files are generated by using approximately same lattice constant
(Sorry to don't mention this in my earlier mail). Hence, as the unit cell
is not doubled, the concept of back folding may be ruled out. Please, find
the attached case.struct files for the details of the two cases. I am
waiting to listen your further comments on this..?

In addition, as we known, the Brillouin zone for Fm3m space group is truncated
octahedron, while for P1 space group it is cubic type. The case.klist_band
file is generated from xcrysden for Fm3m space group and the same
case.klist_band file have been used for second case (P1 space group) also
to define the k-point path. Is it cause any problem related to my doubt.

For the reference of Xavier, i have attached the case.struct files related
to the two cases along with this mail.

Your replies are very helpful to understand the things related to band
structure in the solids.

regards,

Ch. venkatesh.


Fe2VAl_SP_SCF.struct
Description: Binary data


1Fe2VAl_SP.struct
Description: Binary data
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Re: [Wien] band structure dependence on symmetry and complex calculation

[venkatesh chandragiri]

Dear Xavier and Blaha,


thanks for your reply. Yes, a dense quantity of bands is also seen in
the primitive structure of Fe2VAl which has around 16 atoms. As Peter
Blaha suggested, back folding of bands is only the reason due to large
unit cell in the primitive case.


Now, i want to remove this back folding of bands. Because it creates
confuse when comparing the band structures while doping. Is it
possible to remove the back folding by modifying the k-path or by any
other means...? If yes, can you please help to do that...


Please, have a look into this article PHYSICAL REVIEW B 78, 165117

(2008). Here, i am providing a good example where the authors of
this article have worked on the same structure with doping of Nb in
place of V-atom and compare all band structures with doping effect.
Although, they made 2x2x2 super cell from the space group (225), the
bands are looks in indirect way at gamma and X point which is opposite
to my observation. Does you have any idea, what they might did to
avoid the band folding effects.


Looking forward to your valuable suggestions...


regards,

Ch. venkatesh
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[Wien] band structure dependence on symmetry and complex calculation

[venkatesh chandragiri]

Dear wein2k users,

I have calculated the band structure of the Fe2VAl lattice (fm3m, 225) for
the two cases.

*case one* : using the space group (225) defined structure with three atoms.

*case two* : by seeing the structure of Fe2VAl in xcrysden, i have
generated the case.struct file with 16 atomic unit cell (8-Fe, 4-V, 4-Al)
with a 16 number of co-ordinates such that the structure looks same as in *case
one*. But, in this structure file, i have used space group as a primitive
(1).

Using the Powder cell software, i also checked the XRD of the structures
from the both cases and similar diffraction pattern were found. I run the
volume optimization and min positions before running the spin polarized SCF
calculation. However, In the First case (space group structure), we run the
calculation without complex (no inversion). But, in the second case
(primitive), we did the calculations with keeping complex ON.

Now, i done the spaghetti plots for these two structures. For the space
group case, we have observed indirect band picture between gamma and X
k-points (X point will always followed by gamma). This nature is already
reported in the literature also. But, for the second case with primitive
structure, i have found the direct band like picture in which both band are
touching at the gamma point.

In preparing the case.klist and case.klist_band, i have used similar
k-point co-ordinates for the both cases.

Why the bands above the Fermi level would not shift to x point in the
primitive case. Is there any effect of removing the symmetry on the band
structure even though we did calculations on the similar structure...?

or else in the first case, calculations did with complex OFF while in the
second case with complex ON. Is this difference will change the band
structure nature...?

I could not attach the obtained figures, because i sent same mail with
figures in few days before but it is not published in wien2k mailing list
due to limitations in the mail content size.

thanks in advance and waiting for your replies.

regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas  Dr. S. K. Srivastava
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693
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[Wien] Fwd: need help on plotting band structure

[venkatesh chandragiri]

Dear Gavin,

thanks for your prompt reply,

To make sure whether 3rd column is indicating the size/fatness of the
bands, i create the case.insp with two different input configurations in
line number # 11. (keeping all are same except line # 11)

As specified in the case.insp file line number # 11,

0  10.5# jatom, jtype, size  of heavier plotting

1 4 0.5 # jatom, jtype, size  of heavier
plotting


For the first case (Plotting total), i got same number (0.07000) for the
3rd column from first band index to last band index. But, for the second
case (Plotting Px for atom # 1), i got several numbers in the 3rd column in
which some of the numbers are repeating for several band indexes.

Hence, is the 3rd column indicates the fatness of the bands..?

If yes, i have another question, by seeing these numbers in the 3rd column,
how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...?


I have another problem in plotting the band structure using w2web. Here,
though i have created case.insp with two configurations in line # 11, the
observed figure is looks same in these two cases. In the First case it
shows the total bands in the figure, while in the second case, as i
mentioned to plot Px only, it should plot the Px-bands only. But, why in
the second case also plots all the bands. After editing the case.insp,
i run x spaghetti up each time...but in two cases i got same figure. can
you help me to find out the bug...?


thanks for your help,

regrads,

venkatesh



what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

I think these are the circle sizes, which are used to indicate the fatness
of the bands.

__


-- Forwarded message --
From: venkatesh chandragiri venkyphysicsi...@gmail.com
Date: Fri, Jun 21, 2013 at 1:20 PM
Subject: need help on plotting band structure
To: wien@zeus.theochem.tuwien.ac.at


Dear Wein2k users,

i have successfully runs the Spaghetti calculations after getting spin
polarized scf convergence using following commands for 16 atomic based
primitive unit cell,

x lapw1 -band -c up/dn

x irrep -up/dn

x lapw2 -band -qtl -c -up/dn

Edit case.insp

x spaghetti -up/dn

I need clarification on the below two questions

*First question,*

 I want to plot the data from the band structure using my own plot program.
I have seen the details of earlier mailing list which guides how to plot
the band structure using the output data files. In one of the mailing list
it was suggested that case.bandsup/dn.agr gives the output data to draw
plots using our own software packages. But, in this file format the data is
written in three columns. It is understood that first and 2nd column
represents K-data and  Energy (ev) data respectively for each band (given
by the band index). But, 3rd one give some numbers named under character.
what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

Similarly, in a band character plot using case.qtlup/dn file, for a
primitive system of 16 number of atoms it gave total 15 number of columns
for a given Band index (first column is energy in Ry, 2nd column is index
of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3).
Here, in the 2nd column i have found an extra atomic number as 17 and
corresponding K value at 3rd column (tot) while other columns (4-15) are
empty. This value for K are meant for total where is it represented by 0
atom index in the DOS calculations, is n't it ?

Further, i have not understood the format of other files such as
case.energyup, case.ouput1up, case.spaghettiup_ene...can any body give
the reference/link where formats of these files explained properly as
wein2K user guide explains the format of input files.


*Second Question,*

 Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c
-up/dn , i have not found any colours for the band in the band structure
plot when plotted with wein2k itself. In the below i have given the details
of case.insp file which is input for Spaghettiup/dn.

--
### Figure configuration
 5.0   3.0 # paper offset of plot
20.0  15.0 # xsize,ysize [cm]
 1.0   4   # major ticks, minor ticks
 1.0   1   # character height, font switch
 1.1   24  # line width, line switch, color switch
### Data configuration
-1.0  1.0  2  # energy range, energy switch (1:Ry, 2:eV)
3  0.73717  # Fermi switch,  Fermi-level (in Ry
units)
1   999# number of bands for heavier plotting
1,1
0  10.5# jatom, jtype, size  of heavier plotting

-

can

Re: [Wien] need help on plotting band structure

[venkatesh chandragiri]

Dear Gavin,

thanks for your prompt reply,

To make sure whether 3rd column is indicating the size/fatness of the
bands, i create the case.insp with two different input configurations in
line number # 11. (keeping all are same except line # 11)

As specified in the case.insp file line number # 11,

0  10.5# jatom, jtype, size  of heavier plotting

1 4 0.5 # jatom, jtype, size  of heavier
plotting


For the first case (Plotting total), i got same number (0.07000) for the
3rd column from first band index to last band index. But, for the second
case (Plotting Px for atom # 1), i got several numbers in the 3rd column in
which some of the numbers are repeating for several band indexes.

Hence, is the 3rd column indicates the fatness of the bands..?

If yes, i have another question, by seeing these numbers in the 3rd column,
how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...?


I have another problem in plotting the band structure using w2web. Here,
though i have created case.insp with two configurations in line # 11, the
observed figure is looks same in these two cases. In the First case it
shows the total bands in the figure, while in the second case, as i
mentioned to plot Px only, it should plot the Px-bands only. But, why in
the second case also plots all the bands. After editing the case.insp,
i run x spaghetti up each time...but in two cases i got same figure. can
you help me to find out the bug...?


thanks for your help,

regrads,

venkatesh



what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

I think these are the circle sizes, which are used to indicate the fatness
of the bands.

__



Ch. Venkatesh,
C/o. Prof. V. Srinivas  Dr. S. K. Srivastava
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693
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[Wien] Fwd: need help on plotting band structure

[venkatesh chandragiri]

Dear users, i am just forwarding my earlier problem as given below.

i am waiting for the replies...

thanks in advance
---

Dear Wein2k users,

i have successfully runs the Spaghetti calculations after getting spin
polarized scf convergence using following commands for 16 atomic based
primitive unit cell,

x lapw1 -band -c up/dn

x irrep -up/dn

x lapw2 -band -qtl -c -up/dn

Edit case.insp

x spaghetti -up/dn

I need clarification on the below two questions

*First question,*

 I want to plot the data from the band structure using my own plot program.
I have seen the details of earlier mailing list which guides how to plot
the band structure using the output data files. In one of the mailing list
it was suggested that case.bandsup/dn.agr gives the output data to draw
plots using our own software packages. But, in this file format the data is
written in three columns. It is understood that first and 2nd column
represents K-data and  Energy (ev) data respectively for each band (given
by the band index). But, 3rd one give some numbers named under character.
what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

Similarly, in a band character plot using case.qtlup/dn file, for a
primitive system of 16 number of atoms it gave total 15 number of columns
for a given Band index (first column is energy in Ry, 2nd column is index
of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3).
Here, in the 2nd column i have found an extra atomic number as 17 and
corresponding K value at 3rd column (tot) while other columns (4-15) are
empty. This value for K are meant for total where is it represented by 0
atom index in the DOS calculations, is n't it ?

Further, i have not understood the format of other files such as
case.energyup, case.ouput1up, case.spaghettiup_ene...can any body give
the reference/link where formats of these files explained properly as
wein2K user guide explains the format of input files.


*Second Question,*

 Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c
-up/dn , i have not found any colours for the band in the band structure
plot when plotted with wein2k itself. In the below i have given the details
of case.insp file which is input for Spaghettiup/dn.

--
### Figure configuration
 5.0   3.0 # paper offset of plot
20.0  15.0 # xsize,ysize [cm]
 1.0   4   # major ticks, minor ticks
 1.0   1   # character height, font switch
 1.1   24  # line width, line switch, color switch
### Data configuration
-1.0  1.0  2  # energy range, energy switch (1:Ry, 2:eV)
3  0.73717  # Fermi switch,  Fermi-level (in Ry
units)
1   999# number of bands for heavier plotting
1,1
0  10.5# jatom, jtype, size  of heavier plotting

-

can anybody help me to sort out this problem

thanks in advance and looking forward to your replies,


with regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas  Dr. S. K. Srivastava
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693
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[Wien] need help on plotting band structure

[venkatesh chandragiri]

Dear Wein2k users,

i have successfully runs the Spaghetti calculations after getting spin
polarized scf convergence using following commands for 16 atomic based
primitive unit cell,

x lapw1 -band -c up/dn

x irrep -up/dn

x lapw2 -band -qtl -c -up/dn

Edit case.insp

x spaghetti -up/dn

I need clarification on the below two questions

*First question,*

 I want to plot the data from the band structure using my own plot program.
I have seen the details of earlier mailing list which guides how to plot
the band structure using the output data files. In one of the mailing list
it was suggested that case.bandsup/dn.agr gives the output data to draw
plots using our own software packages. But, in this file format the data is
written in three columns. It is understood that first and 2nd column
represents K-data and  Energy (ev) data respectively for each band (given
by the band index). But, 3rd one give some numbers named under character.
what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

Similarly, in a band character plot using case.qtlup/dn file, for a
primitive system of 16 number of atoms it gave total 15 number of columns
for a given Band index (first column is energy in Ry, 2nd column is index
of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3).
Here, in the 2nd column i have found an extra atomic number as 17 and
corresponding K value at 3rd column (tot) while other columns (4-15) are
empty. This value for K are meant for total where is it represented by 0
atom index in the DOS calculations, is n't it ?

Further, i have not understood the format of other files such as
case.energyup, case.ouput1up, case.spaghettiup_ene...can any body give
the reference/link where formats of these files explained properly as
wein2K user guide explains the format of input files.


*Second Question,*

 Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c
-up/dn , i have not found any colours for the band in the band structure
plot when plotted with wein2k itself. In the below i have given the details
of case.insp file which is input for Spaghettiup/dn.

--
### Figure configuration
 5.0   3.0 # paper offset of plot
20.0  15.0 # xsize,ysize [cm]
 1.0   4   # major ticks, minor ticks
 1.0   1   # character height, font switch
 1.1   24  # line width, line switch, color switch
### Data configuration
-1.0  1.0  2  # energy range, energy switch (1:Ry, 2:eV)
3  0.73717  # Fermi switch,  Fermi-level (in Ry
units)
1   999# number of bands for heavier plotting
1,1
0  10.5# jatom, jtype, size  of heavier plotting

-

can anybody help me out to sort out this problem

thanks in advance and looking forward to your replies,


with regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas  Dr. S. K. Srivastava
Department of Physics  Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693
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