Re: [Wien] EFG dependence on magnetic field

2015-09-10 Thread Muhammad Sajjad 
Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see how B effects on EFG.

By the way

Without B_ext
TOTAL ENERGY IN Ry =   -89574.89353469

 with B_ext
TOTAL ENERGY IN Ry =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu>> wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
___
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Re: [Wien] EFG dependence on magnetic field

2015-09-10 Thread Fecher, Gerhard 
As Gavin told you, one does not add a magnetic field but a magnetic energy to 
the up and down parts of the potential.
I just wanted to know whether you thought about the added energy in comparison 
to the magnetic energy of your system.
For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I 
guess the energy added by a field of 8 T will not change the result of a 
calculation.

Note that the symmetry reduction by the magnetic field is not accounted for 
when you do not use an SO calculation.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Donnerstag, 10. September 2015 09:34
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

Dear Fecher
Sorry I can not understand about which energy your are asking about. My 
intention was to see how B effects on EFG.

By the way

Without B_ext
TOTAL ENERGY IN Ry =   -89574.89353469

 with B_ext
TOTAL ENERGY IN Ry =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard 
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote:
Did you check how much the energy is changed if you apply an external field of 
8 T
the Bohr magneton is approximately 58 x 10^-6 eV / T

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: 
wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Muhammad Sajjad [sajja...@gmail.com<mailto:sajja...@gmail.com>]
Gesendet: Montag, 7. September 2015 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm 
files are ok now for B-ext applied at 32 degree angle with x-axis?


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

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction == 
== case.indm = -9. Emin cutoff energy 2 
number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

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

On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo 
<gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>>>
 wrote:

Many thanks for your guidance. Actually my system has magnetic (2) and 
non-magnetic (3) species. As B_ext. means we are apply magnetic field on the 
whole system then why do we need to select natorb = 2 ?

Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in 
case.inorb.  The program searches for file case.vorbup, if it finds it, Bext 
energy is add to Vxc in atomic spheres and in interstitial region [ 
http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 
LAPW0 package" on page 6)].

Secondly could you please clarify to me about "adjusting the "direction of Bext 
in terms of lattice vectors" line in case.inorb. ". Any example please or 
guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with 
octave:

username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives

Re: [Wien] EFG dependence on magnetic field

2015-09-10 Thread Muhammad Sajjad 
Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B).
With meu = 58 x 10^-6 eV / T   and B = 8T,   Magnetic Energy added to
my system = 0.000232 eV


And What I found from ground state energies of my system before B
application (-89574.89353469 Ry) and after B application  (-89574.89351208
Ry). Their difference E_before - E_after gives −0.000307496 eV. It means
supposed energy to be added to my system was 0.000232 eV but computational
value is −0.000307496 eV.
I am sorry it seems I am total wrong in replying your answer. Please
correct me.

Many thanks


On Thu, Sep 10, 2015 at 2:33 PM, Fecher, Gerhard <fec...@uni-mainz.de>
wrote:

> As Gavin told you, one does not add a magnetic field but a magnetic energy
> to the up and down parts of the potential.
> I just wanted to know whether you thought about the added energy in
> comparison to the magnetic energy of your system.
> For example, in Fe you have a "magnetic energy" in the ordre of 1 Ry and I
> guess the energy added by a field of 8 T will not change the result of a
> calculation.
>
> Note that the symmetry reduction by the magnetic field is not accounted
> for when you do not use an SO calculation.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Donnerstag, 10. September 2015 09:34
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Fecher
> Sorry I can not understand about which energy your are asking about. My
> intention was to see how B effects on EFG.
>
> By the way
>
> Without B_ext
> TOTAL ENERGY IN Ry =   -89574.89353469
>
>  with B_ext
> TOTAL ENERGY IN Ry =   -89574.89351208
>
> On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de
> <mailto:fec...@uni-mainz.de>> wrote:
> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at> [
> wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com<mailto:sajja...@gmail.com>]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu gs...@crimson.ua.edu>>> wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you s

Re: [Wien] EFG dependence on magnetic field

2015-09-09 Thread Fecher, Gerhard 
Did you check how much the energy is changed if you apply an external field of 
8 T
the Bohr magneton is approximately 58 x 10^-6 eV / T

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad 
[sajja...@gmail.com]
Gesendet: Montag, 7. September 2015 09:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] EFG dependence on magnetic field

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm 
files are ok now for B-ext applied at 32 degree angle with x-axis?


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

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction == 
== case.indm = -9. Emin cutoff energy 2 
number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

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

On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo 
<gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> wrote:

Many thanks for your guidance. Actually my system has magnetic (2) and 
non-magnetic (3) species. As B_ext. means we are apply magnetic field on the 
whole system then why do we need to select natorb = 2 ?

Bext is applied to the iatoms (i.e., in atomic spheres) that you specify in 
case.inorb.  The program searches for file case.vorbup, if it finds it, Bext 
energy is add to Vxc in atomic spheres and in interstitial region [ 
http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section "4.1 
LAPW0 package" on page 6)].

Secondly could you please clarify to me about "adjusting the "direction of Bext 
in terms of lattice vectors" line in case.inorb. ". Any example please or 
guidance that how to make it.

For example,

y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]

Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:

1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) with 
octave:

username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.

Reference: http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925

[cid:part1.02070908.02000808@crimson.ua.edu]



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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-09 Thread Aftab Khan 
kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Monday, September 7, 2015 1:27 PM, Muhammad Sajjad  
wrote:
   

 Thank you veru much Dear Gavin
On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo  wrote:

  Yes
 
 On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
  
 Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and 
case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? 
   
  == case.inorb =
  3  2  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb   2 1 2   
iatom nlorb, lorb 8. Bext 1. 0.62487 0. 
direction 
case.indm =-9. Emin cutoff energy 2 number of atoms for 
which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1  
2  1  2  dtto for 2nd atom, repeat NATOM times 0 0 r-index, 
(l,s)index==  
   
 
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-- 
Kind RegardsMuhammad Sajjad Post Doctoral FellowKAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-09 Thread Muhammad Sajjad 
Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see B effects on EFG.

By the way

Without B_ext
TOTAL ENERGY IN Ry =   -89574.89353469

 with B_ext
TOTAL ENERGY IN Ry =   -89574.89351208


On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu>> wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
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> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
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KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-09 Thread Muhammad Sajjad 
Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see B effects on EFG.
Without B_ext

By the way with B_ext TOTAL ENERGY IN Ry =   -89574.89351208

On Wed, Sep 9, 2015 at 1:14 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> Did you check how much the energy is changed if you apply an external
> field of 8 T
> the Bohr magneton is approximately 58 x 10^-6 eV / T
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajja...@gmail.com]
> Gesendet: Montag, 7. September 2015 09:55
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] EFG dependence on magnetic field
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
> On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo <gs...@crimson.ua.edu gs...@crimson.ua.edu>> wrote:
>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction of
> Bext in terms of lattice vectors" line in case.inorb. ". Any example please
> or guidance that how to make it.
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
> [cid:part1.02070908.02000808@crimson.ua.edu]
>
>
>
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> --
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> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
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>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-07 Thread Muhammad Sajjad 
Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and case.indm
files are ok now for B-ext applied at 32 degree angle with x-axis?

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

  2 1 2   iatom nlorb, lorb

8. Bext 1. 0.62487 0. direction
== == case.indm
= -9. Emin cutoff energy 2 number of atoms for which
density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1

 2  1  2  dtto for 2nd atom, repeat NATOM times

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


On Sun, Sep 6, 2015 at 9:14 PM, Gavin Abo  wrote:

>
> Many thanks for your guidance. Actually my system has magnetic (2) and
> non-magnetic (3) species. As B_ext. means we are apply magnetic field on
> the whole system then why do we need to select natorb = 2 ?
>
>
> Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
> in case.inorb.  The program searches for file case.vorbup, if it finds it,
> Bext energy is add to Vxc in atomic spheres and in interstitial region [
> http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf (section
> "4.1 LAPW0 package" on page 6)].
>
> Secondly could you please clarify to me about "adjusting the "direction
> of Bext in terms of lattice vectors" line in case.inorb. ". Any example
> please or guidance that how to make it.
>
>
> For example,
>
> y = x*tan(theta) = 1*tan(32 degrees) =  0.62487 [
> https://en.wikipedia.org/wiki/Trigonometry ]
>
> Consider a cubic lattice with the "direction of Bext in terms of lattice
> vectors" set to:
>
> 1 0.62487 0
>
> Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0)
> with octave:
>
> username@computername:~/wiendata/case$ octave
> octave:1> a=[1 0 0]
> a =
>1   0   0
> octave:2> b=[1 0.62487 0]
> b =
>1.0   0.62487   0.0
> octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
> angle_rad =  0.55851
> octave:4> angle_deg=angle_rad*180/pi
> angle_deg =  32.000
>
> This gives an angle of 32 degrees with respect to the (100) axis.
>
> Reference:
> http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925
>
>
>
>
>
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> Wien mailing list
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-07 Thread Gavin Abo 

Yes

On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:

Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and 
case.indm files are ok now for B-ext applied at 32 degree angle with 
x-axis?


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

2 1 2 iatom nlorb, lorb
8. Bext 1. 0.62487 0. direction 
== == 
case.indm = -9. Emin cutoff energy 2 number of 
atoms for which density matrix is calculated 1 1 2 index of 1st atom, 
number of L's, L1

2 1 2 dtto for 2nd atom, repeat NATOM times
0 0 r-index, (l,s)index ==
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Re: [Wien] EFG dependence on magnetic field

2015-09-07 Thread Muhammad Sajjad 
Thank you veru much Dear Gavin

On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo  wrote:

> Yes
>
> On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
>
> Dear Gavin
> Bundle of thanks for such a helping reply. Are the case.inorb and
> case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?
>
> == case.inorb =
>   3  2  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>
>   2 1 2   iatom nlorb, lorb
>
> 8. Bext 1. 0.62487 0. direction
> == == case.indm
> = -9. Emin cutoff energy 2 number of atoms for which
> density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1
>
>  2  1  2  dtto for 2nd atom, repeat NATOM times
>
> 0 0 r-index, (l,s)index ==
>
>
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> Wien mailing list
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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-06 Thread Muhammad Sajjad 
Dear Gavin
Many thanks for your guidance. Actually my system has magnetic (2) and
non-magnetic (3) species. As B_ext. means we are apply magnetic field on
the whole system then why do we need to select natorb = 2 ?
Secondly could you please clarify to me about "adjusting the "direction of
Bext in terms of lattice vectors" line in case.inorb. ". Any example please
or guidance that how to make it.



On Sat, Sep 5, 2015 at 5:18 PM, Gavin Abo  wrote:

> 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 =
>   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?
>
>
> 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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>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-06 Thread Gavin Abo 


Many thanks for your guidance. Actually my system has magnetic (2) and 
non-magnetic (3) species. As B_ext. means we are apply magnetic field 
on the whole system then why do we need to select natorb = 2 ?


Bext is applied to the iatoms (i.e., in atomic spheres) that you specify 
in case.inorb.  The program searches for file case.vorbup, if it finds 
it, Bext energy is add to Vxc in atomic spheres and in interstitial 
region [ http://www.wien2k.at/reg_user/textbooks/orbital_potentials.pdf 
(section "4.1 LAPW0 package" on page 6)].


Secondly could you please clarify to me about "adjusting the 
"direction of Bext in terms of lattice vectors" line in case.inorb.". 
Any example please or guidance that how to make it.


For example,

y = x*tan(theta) = 1*tan(32 degrees) = 0.62487 [ 
https://en.wikipedia.org/wiki/Trigonometry ]


Consider a cubic lattice with the "direction of Bext in terms of lattice 
vectors" set to:


1 0.62487 0

Calculation of the angle between vector (1,0,0) and vector (1,0.62487,0) 
with octave:


username@computername:~/wiendata/case$ octave
octave:1> a=[1 0 0]
a =
   1   0   0
octave:2> b=[1 0.62487 0]
b =
   1.0   0.62487   0.0
octave:3> angle_rad=acos(dot(a,b)/(norm(a)*norm(b)))
angle_rad =  0.55851
octave:4> angle_deg=angle_rad*180/pi
angle_deg =  32.000

This gives an angle of 32 degrees with respect to the (100) axis.

Reference: 
http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925





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Re: [Wien] EFG dependence on magnetic field

2015-09-05 Thread 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.
>>
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] EFG dependence on magnetic field

2015-09-05 Thread 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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Re: [Wien] EFG dependence on magnetic field

2015-09-03 Thread Gavin Abo 
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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