Re: [Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Gavin
Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as   (I have two magnetic
ions Co)

== case.inorb =
  3  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb

  2 1 2   iatom nlorb, lorb

8. Bext 0. 0. 1. direction ==
== case.indm = -9. Emin cutoff energy 1
number of atoms for which density matrix is calculated 1 1 2 index of 1st
atom, number of L's, L1

 2  1  2  index of 1st atom, number of L's, L1

0 0 r-index, (l,s)index ==

 3. use the command runsp_lapw -p  -orb -cc 0.0001 -ec 0.0001

Am I right?

Can we apply B_ext at some angle say 32 degree with [100]?



On Fri, Sep 4, 2015 at 12:27 AM, Gavin Abo  wrote:

> To apply external magnetic field Bext inside atomic sphere [1-3] and
> control its direction, see the section "Input for interaction with Bext
> (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2
> usersguide [4].
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html
> [3]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html
> [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
>
> P.S. The image in your email that I received was broken (missing).
>
> On 9/3/2015 2:06 PM, Muhammad Sajjad wrote:
>
>> Dear user
>> I am interested to check how electric field gradient behaves when
>> external magnetic field is applied. My question is how can we apply
>> magnetic field in wien2k? I remember in soc calculation my choose some
>> magnetisation direction in case.inrob file. Is it magnetic field or what?
>> Can we apply magnetic field at some angle say H is making an angle of 32
>> degree with (100) axis as showmen below?
>>
>> Thank you
>> M. Sajjad
>> KAUST, KSA.
>>
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
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>



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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[Wien] I/O syntax error in B_ext calculation

[Muhammad Sajjad]

Dear Users
I am running scf for Ba2CoSi2O7. simply I run
1. init_lapw
2. applied B_ext of 5T in case.inorb file.
3. run the command line runsp_lapw -p -orb -cc 0.001 -ec 0.001

I came across the following error
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb
Image  PCRoutineLineSource

orb004A99DD  Unknown   Unknown  Unknown
orb004A84E5  Unknown   Unknown  Unknown
orb004557D0  Unknown   Unknown  Unknown
orb0041C5CA  Unknown   Unknown  Unknown
orb0041BDC0  Unknown   Unknown  Unknown
orb0043C20B  Unknown   Unknown  Unknown
orb00439D5A  Unknown   Unknown  Unknown
orb0040D7E0  init_ 193  init.f
orb004039F9  MAIN__103  main.f
orb0040341C  Unknown   Unknown  Unknown
libc.so.6  00398E81ECDD  Unknown   Unknown  Unknown
orb00403319  Unknown   Unknown  Unknown

The case.inorb file is
 3  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb
  2 1 2   iatom nlorb, lorb
  5.  Bext
  0. 0. 1.direction

I did not run a regular scf before applying B_ext. Is it necessary ??
-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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[Wien] (no subject)

[Dr. K. C. Bhamu]

Hello Every one

In India we are celebrating today as teachers Day. Many of us are teachers
who direct us to correct the calculation. For these teachers I wish you a
very happy teachers Day!!!

regards
Bhamu
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Re: [Wien] I/O syntax error in B_ext calculation

[Laurence Marks]

Please read the user guide carefully. Your case.inorb file is wrong.

On Sat, Sep 5, 2015 at 8:12 AM, Muhammad Sajjad  wrote:

>
> Dear Users
> I am running scf for Ba2CoSi2O7. simply I run
> 1. init_lapw
> 2. applied B_ext of 5T in case.inorb file.
> 3. run the command line runsp_lapw -p -orb -cc 0.001 -ec 0.001
>
> I came across the following error
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb
> Image  PCRoutineLineSource
>
> orb004A99DD  Unknown   Unknown  Unknown
> orb004A84E5  Unknown   Unknown  Unknown
> orb004557D0  Unknown   Unknown  Unknown
> orb0041C5CA  Unknown   Unknown  Unknown
> orb0041BDC0  Unknown   Unknown  Unknown
> orb0043C20B  Unknown   Unknown  Unknown
> orb00439D5A  Unknown   Unknown  Unknown
> orb0040D7E0  init_ 193  init.f
> orb004039F9  MAIN__103  main.f
> orb0040341C  Unknown   Unknown  Unknown
> libc.so.6  00398E81ECDD  Unknown   Unknown  Unknown
> orb00403319  Unknown   Unknown  Unknown
>
> The case.inorb file is
>  3  1  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>   2 1 2   iatom nlorb, lorb
>   5.  Bext
>   0. 0. 1.direction
>
> I did not run a regular scf before applying B_ext. Is it necessary ??
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] EFG dependence on magnetic field

[Gavin Abo]

See comments below:


Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as   (I have two 
magnetic ions Co)

== case.inorb =
   31   0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
   1 1 2   iatom nlorb, lorb
   2 1 2   iatom nlorb, lorb
   8.  Bext
   0. 0. 1.direction
==

== case.indm =
-9.  Emin cutoff energy
  1number of atoms for which density matrix is 
calculated
  1  1  2  index of 1st atom, number of L's, L1
  2  1  2  index of 1st atom, number of L's, L1
  0  0 r-index, (l,s)index
==
 3. use the command runsp_lapw -p  -orb -cc 0.0001 -ec 0.0001

Am I right?


I think your steps look fine, but your inorb and indm files look 
problematic.  You have two iatom lines (natorb of 2) in case.inorb, but 
you only have natorb set for one iatom. This is likely why you are 
getting the error "forrtl: severe (59): list-directed I/O syntax error, 
unit 5, file /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb".  
In case.indm, you have two "index of x atom" lines, but you have the 
"number of atoms" line set to 1 instead of 2.


It is also noted that the effect of 8 T might be very small [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html 
].




Can we apply B_ext at some angle say 32 degree with [100]?


You should be able to by adjusting the "direction of Bext in terms of 
lattice vectors" line in case.inorb.
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