Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

[Abderrahmane Reggad]

Thank you Prof Blaha for the fruitful information and sorry for the
misunderstanding

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Query about SOC in WIEN2k

[Peter Blaha]

Increase the k-mesh (for the final low-symmetry struct file) to a very

good one AND TEST the convergence. of your results.
I can generate the P1 structure for the system, but how to get the
low-symmetry structure which is valid for all direction (001, 100, 010,
etc).
Is there any specific way of doing?


There is no unique way, but how to do this explicitly depends on your 
specific case. The general strategy is always to run  init_so (with 
spin-pol. and accept/examine the struct files until symmetso does not 
further reduce the symmetry.
In some cases you can simply make all equivalent atoms non-equivalent 
(and "label" them as Fe1,...), in some other cases you have to make 
a,b,c inequivalent during these initializations (but change them back to 
the original values for the scf cycles), 


You will need to read AND UNDERSTAND the output file of symmetso.




Since the E differences are very small, set the DEs  in case.in1 to a

smaller value like:
0   -4.09  .0001 STOP 1
   ^^^  DE
Here do I need to set small increment for all the atomic orbitals which
has DE .ne. 0, or for only the specific orbitals which has STOP conditions?


For all, which have DE ne 0


During the process of initso_lapw


Here I have confusion in generating the case.inso file. I need more
clarification whether I should copy from SRC_templetes and modify
accordingly or we should generate case.inso with
interactive command initso_lapw?


For the setup and determination of the common symmetry, for sure you 
should use initso_lapw.


Once you have setup everything correctly and have run the 
scalarrelativistic calculations for the low symmetry case and the first 
SO-direction, you can later on simply edit case.inso and change the 
direction.


Can you explain case.inso file

generation, Like: when to select RLO for atoms?


When you need them. It depends mostly if you have semicore p-states of a 
heavy atom. But anyway, test it with/without RLOs.


Do I need to keep

kpoints same for all directions (001, 010 etc)?


What do you guess ???  As I explained, you should use the same struct 
file, so what about k-mesh ???


Should

I generate case.inso file same way for the "force method" also, because
as far as I understood the force theorem is base on non-scf calculation,
so when we choose the new symmetry the
Eigenvalues for different directions changes a lot resulting bad
anisotropy.


As I said before, once you have the proper struct file and 
initialization, there is no difference between force-method and E-tot. 
Follow my previous explanation (use the save/restore commands).



--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] [SUSPICIOUS MESSAGE] Re: Query about SOC in WIEN2k

[novakp]

Dear R. Chouhan,

there is one point missing in your discussion with Peter and Xavier: the
GGA+U method can lead to different selfconsistent solutions depending on
the starting population matrix for the Nd f-states. One recent example
showing that automatically created population matrix can lead to false
results are the Ir double perovskites (PRB 93, 035129, 2016). The problem
of choosing 'the best' starting matrix was discussed e.g. by Torumba et
al. (PRB 74, 014409, 2006).

Regards
Pavel Novak

> Dear Peter and Xavier,
> Thank you for the reply and detail suggestion for spin orbit coupling
> method for two different methodology (Energy and force).
>
> Can you please clarify my doubt in following points:
>
>>>Increase the k-mesh (for the final low-symmetry struct file) to a very
> good one AND TEST the convergence. of your results.
> I can generate the P1 structure for the system, but how to get the
> low-symmetry structure which is valid for all direction (001, 100, 010,
> etc).
> Is there any specific way of doing?
>
>>> Since the E differences are very small, set the DEs  in case.in1 to a
> smaller value like:
> 0   -4.09  .0001 STOP 1
>^^^  DE
> Here do I need to set small increment for all the atomic orbitals which
> has
> DE .ne. 0, or for only the specific orbitals which has STOP conditions?
>
>>> During the process of initso_lapw
>
> Here I have confusion in generating the case.inso file. I need more
> clarification whether I should copy from SRC_templetes and modify
> accordingly or we should generate case.inso with
> interactive command initso_lapw? Can you explain case.inso file
> generation,
> Like: when to select RLO for atoms? Do I need to keep kpoints same for all
> directions (001, 010 etc)? Should
> I generate case.inso file same way for the "force method" also, because as
> far as I understood the force theorem is base on non-scf calculation, so
> when we choose the new symmetry the
> Eigenvalues for different directions changes a lot resulting bad
> anisotropy.
>
> P.S: Xavier I am trying to reproduce the result of the mentioned paper.
>
> Thank you,
> R. Chouhan
>
>
> On Sat, Nov 5, 2016 at 4:13 PM, Xavier Rocquefelte
>  rennes1.fr> wrote:
>
>> Dear R. Chouhan
>>
>> Just to complete the very nice answer of Peter. I have used the force
>> theorem as explained by Peter using GGA+U to estimate MCA and in the
>> cases
>> I have considered it works amazingly nicely.
>>
>> As Peter said, I was using P1 symmetry and checking carefully the
>> convergency before including the spin-orbit effect along specific
>> directions.
>>
>> Here is an example of what we obtained for CuO (Fig. 3). Similar results
>> are obtained using on-site hybrid of GGA+U.
>>
>> http://secure-web.cisco.com/1WXAL5V2rlgXa4P_q5RUBRulYboMKNjLcG6UU78I-ktdD33cd-v2jNuh4drDkfAR7ZnUQDmIm7Q3WfB0YPg6fhTwHAdsGW8pUkdTLMhxuCMNB0UnZMizV7HEwD3pGEGhIZ05hsy2ZcO7Mn6FqucmFNgTB6vyl-u3VW2N6uv8pCEFMtLw7tUztYtCHBCccT4tyXzBBZXzFws7FxHfGbzPMukf1Ccuu6abDSE88XL-yManvzSO9ufKVC5JSkTdTuchh/http%3A%2F%2Fwww.nature.com%2Farticles%2Fncomms3511
>>
>> Best Regards
>>
>> Xavier
>>
>>
>>
>> Le 05/11/2016 à 17:43, Peter Blaha a écrit :
>>
>>> There are a lot of problems in your calculations:
>>>
>>> Usually the energy difference between 2 such calculations is extremely
>>> small and one must be very careful to get meaningful numbers.
>>>
>>> When you do initso  for a spinpolarized system, the symmetry can be
>>> reduced. In such cases you MUST take the newly generated struct file.
>>>
>>> > Do you want to use the new structure for SO calculations ? (y/N)   N
>>>
>>> This is the wrong answer !
>>>
>>> In fact, one should even do the calculations for the different
>>> magnetization directions with the same symmetry (eventually in P1).
>>> Thus
>>> checkout what symmetries you get for the different directions and
>>> choose
>>> the one which is compatible with all cases.
>>> Check your case.inorb/dmc files in case that the number of atoms has
>>> been
>>> changed.
>>>
>>> Important:
>>> Increase Emax in case.in1 to a VERY large number (10 Ry), and test your
>>> results with respect to this EMAX.
>>> Increase the k-mesh (for the final low-symmetry struct file) to a very
>>> good one AND TEST the convergence. of your results.
>>>
>>> With such a struct file you run again (in the same directory) the
>>> non-so
>>> calculation to selfconsistency with a good k-mesh and good convergence:
>>> runsp -orb -ec 0.01 -cc 0.01
>>>
>>> Since the E differences are very small, set the DEs  in case.in1 to a
>>> smaller value like:
>>> 0   -4.09  .0001 STOP 1
>>>^^^  DE
>>>
>>> Once the non-so calculation is converged:
>>>
>>> save_lapw non_so
>>>
>>> Now the force theorem:
>>> select  001 direction in case.inso
>>> x lapw1 -up/dn
>>> x lapwso -up -orb
>>> x lapw2 -so -up/dn
>>> cp case.scf2up/dn 001_kmesh_emax.scf2up/dn
>>>
>>> select other direction(s) and repeat the above steps.
>>> Compare the 

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

[Peter Blaha]

On 11/06/2016 06:54 PM, Abderrahmane Reggad wrote:

I think there is a misunderstanding

1/ The problem lies in the expert mode of the graphical interface w2web.
I think I have always to use the instgen -ask script before doing the
initialization within the expert mode even for a non spin-polarized
calculation.


Where is the problem ? Use it.


2/ I didn't understand this statement
" For a non-spinpolarized calculation it does not matter and you can
start with either spin-polarized or non-spinpolarized atoms."

Do you mean that I can one of these two configurations for the non
spin-polarized calculation:


Yes it must give the same result. This is the "secret" why we do a 
"self-consistent-field" calculation.




*

Non spin-polarized configuration:

Ni
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.0  N
3,-3,2.0  N
4,-1,1.0  N
4,-1,1.0  N

* Spin up configuration:

Ni
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N


-- Thanks for your understanding

Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie




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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] problem while plotting Electron density of othorhombic structure

[Nacir GUECHI]

Hi.u can use Xcrysden to select any plane for plotting its electron density. 

regards
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Lundi 7 novembre 2016 12h34, GM RAI  a écrit :
 

 Dear Wien2k user,
I am facing trouble to plot electron density of orthorhombic structure. I can 
easily plot electron density for cubic structure having following planes,
0 0 0 10 1 0 11 0 1 13 2 3
Any one suggest me the planes for orthorhombic structure,
Regards 

-- 
Dr. G. Murtaza


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[Wien] run_lapw -hf (complex case)

[Luis Ogando]

Dear Wien2k community,

   On page 51 of the User Guide (Wien2k 14.2) one can read the following
sequence of commands corresponding to " run_lapw -hf " for the
non-spin-polarized and real case:

 x lapw0 -grr (semilocal exchange)
 x lapw0 (semilocal exchange-correlation)
 x lapw1 (semilocal orbitals)
 x lapw2 (semilocal bands)
 mv case.vectorhf case.vectorhf_old
 x hf (hybrid orbitals)
 cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen
 x lapw2 -hf (hybrid electron density and bands)
 cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen
 x lcore
 x mixer

   I would like to know the correspondent sequence for the
non-spin-polarized but complex case. It would be the same sequence but
including " -c " when appropriate ?
   Thank you,
Luis
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Re: [Wien] run_lapw -hf (complex case)

[Luis Ogando]

Dear Prof. Tran,

   Thank you for your attention !
   So, the sequence is the same for the complex and real cases with
non-spin-polarized systems. Am I right ?
   All the best,
Luis


2016-11-07 14:50 GMT-02:00 :

> It is not necessary to include -c since the x script detects
> automatically if the calculation is complex.
>
>
> On Monday 2016-11-07 17:28, Luis Ogando wrote:
>
> Date: Mon, 7 Nov 2016 17:28:50
>> From: Luis Ogando 
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] run_lapw -hf (complex case)
>>
>>
>> Dear Wien2k community,
>>
>>On page 51 of the User Guide (Wien2k 14.2) one can read the following
>> sequence of commands corresponding to " run_lapw -hf " for the
>> non-spin-polarized and real case:
>>
>>  x lapw0 -grr (semilocal exchange)
>>  x lapw0 (semilocal exchange-correlation)
>>  x lapw1 (semilocal orbitals)
>>  x lapw2 (semilocal bands)
>>  mv case.vectorhf case.vectorhf_old
>>  x hf (hybrid orbitals)
>>  cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen
>>  x lapw2 -hf (hybrid electron density and bands)
>>  cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen
>>  x lcore
>>  x mixer
>>
>>I would like to know the correspondent sequence for the
>> non-spin-polarized but complex case. It would be the same sequence but
>> including " -c
>> " when appropriate ?
>>Thank you,
>> Luis
>>
>>
>>
>>
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Re: [Wien] run_lapw -hf (complex case)

[tran]

It is not necessary to include -c since the x script detects
automatically if the calculation is complex.


On Monday 2016-11-07 17:28, Luis Ogando wrote:


Date: Mon, 7 Nov 2016 17:28:50
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] run_lapw -hf (complex case)

Dear Wien2k community,

   On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of 
commands corresponding to " run_lapw -hf " for the
non-spin-polarized and real case:

 x lapw0 -grr (semilocal exchange)
 x lapw0 (semilocal exchange-correlation)
 x lapw1 (semilocal orbitals)
 x lapw2 (semilocal bands)
 mv case.vectorhf case.vectorhf_old
 x hf (hybrid orbitals)
 cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen
 x lapw2 -hf (hybrid electron density and bands)
 cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen
 x lcore
 x mixer

   I would like to know the correspondent sequence for the non-spin-polarized but 
complex case. It would be the same sequence but including " -c
" when appropriate ?
   Thank you,
    Luis

 

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[Wien] problem while plotting Electron density of othorhombic structure

[GM RAI]

Dear Wien2k user,

I am facing trouble to plot electron density of orthorhombic structure. I
can easily plot electron density for cubic structure having following
planes,

0 0 0 1
0 1 0 1
1 0 1 1
3 2 3

Any one suggest me the planes for orthorhombic structure,

Regards

-- 
Dr. G. Murtaza
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