[Wien] eigenvalues of a particular k-point

[Bin Shao]

Dear all,

I intend to get the eigenvalues of a particular k-point, so after the scf
calculation, I used the command "x lapw2 -up/dn -soc -c -p -help_files" to
get case.helpXXX.

However, the case.helpXXX files I got just include the eigenvalues of the
occupied states without the eigenvalues of  unoccupied states. So how to
output all the eigenvalues of all the states in the case.helpXXX?

Best,

Bin

-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
___
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

[Wien] need your help

[sikander Azam]

Dear all
When we plot the band structure so what the brillion zone symmetry shows
i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w
or h k l or x y z.
regards
sikander
___
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

Re: [Wien] need your help

[Xavier Rocquefelte]

Dear Azam
Many excellent books could help you to understand how a band structure works. 
I recommend you to look at the following web sites: 

http://www.chem.uci.edu/~lawm/Hoffmann.pdf

http://www.chemeddl.org/alfresco/service/api/node/content/workspace/SpacesStore/addbf469-059f-44ff-beb5-3417c58ee56d/QBAND11.pdf?guest=true

Just a brief answer, but you must read about band structure before doing WIEN2k 
calculations to my point of view. Indeed this periodic code is based on k 
points. So ... the Gamma point is the center of the Brillouin zone which is in 
the reciprocal space, i.e. the space defined by the wave-vectors (k points). It 
allows to define Bloch functions which are a product of a molecular orbital 
(defined in the unit cell) and a periodic function (dependent on the k point). 

The Gamma point is defined by three numbers (0 0 0), meaning kx = 0, ky = 0 and 
kz = 0. Indeed, the reciprocal space has three dimension as the real space. In 
the case of a cubic symmetry (or orthorhombic) a* = 2.pi / a, b* = 2.pi /b and 
c* = 2.pi /c. I will not do all the teaching of the band structure theory but 
you can find all these details in books and websites. 

Good luck 
Xavier

sikander Azam  a écrit :

> Dear all
> When we plot the band structure so what the brillion zone symmetry shows
> i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w
> or h k l or x y z.
> regards
> sikander
>___
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

Re: [Wien] need your help

[Xavier Rocquefelte]

You must also read this document produced by Stefaan Cottenier. 

http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf

In particular p43 and the following pages. 
Regards
Xavier

sikander Azam  a écrit :

> Dear all
> When we plot the band structure so what the brillion zone symmetry shows
> i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w
> or h k l or x y z.
> regards
> sikander
>___
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

Re: [Wien] need your help

[sikander Azam]

Resp prof
Thanks sir a lot.
Regards
Sikander
On 4 Aug 2015 10:58, "Xavier Rocquefelte" <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> You must also read this document produced by Stefaan Cottenier.
>
> http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf
>
> In particular p43 and the following pages.
> Regards
> Xavier
>
>
> sikander Azam  a écrit :
>
> > Dear all
> > When we plot the band structure so what the brillion zone symmetry shows
> > i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u
> v w
> > or h k l or x y z.
> > regards
> > sikander
> >
>
> ___
> 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
>
>
___
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

Re: [Wien] eigenvalues of a particular k-point

[Peter Blaha]

If you want to get the eigenvalues look at:

case.output1(up/dn)   or case.energy

or with SO_

case.outputsoup  or case.energysoup

In k-parallel, the files have _X attached and you have to find your 
k-point in the corresponding file.



If you want the character of each state (partial charges), use

x lapw2 -so -up/dn -p -qtl

case.outputup  contains the partial charges of all eigenvalues.

I don't think, you need the help files.

On 08/04/2015 09:22 AM, Bin Shao wrote:

Dear all,

I intend to get the eigenvalues of a particular k-point, so after the
scf calculation, I used the command "x lapw2 -up/dn -soc -c -p
-help_files" to get case.helpXXX.

However, the case.helpXXX files I got just include the eigenvalues of
the occupied states without the eigenvalues of  unoccupied states. So
how to output all the eigenvalues of all the states in the case.helpXXX?

Best,

Bin

--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com 


___
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



--

  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/staff/tc_group_e.php
--
___
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

Re: [Wien] eigenvalues of a particular k-point

[Bin Shao]

Dear Prof. Blaha,

Thank you for your reply.

Best,

Bin

On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha 
wrote:

> If you want to get the eigenvalues look at:
>
> case.output1(up/dn)   or case.energy
>
> or with SO_
>
> case.outputsoup  or case.energysoup
>
> In k-parallel, the files have _X attached and you have to find your
> k-point in the corresponding file.
> 
>
> If you want the character of each state (partial charges), use
>
> x lapw2 -so -up/dn -p -qtl
>
> case.outputup  contains the partial charges of all eigenvalues.
>
> I don't think, you need the help files.
>
>
> On 08/04/2015 09:22 AM, Bin Shao wrote:
>
>> Dear all,
>>
>> I intend to get the eigenvalues of a particular k-point, so after the
>> scf calculation, I used the command "x lapw2 -up/dn -soc -c -p
>> -help_files" to get case.helpXXX.
>>
>> However, the case.helpXXX files I got just include the eigenvalues of
>> the occupied states without the eigenvalues of  unoccupied states. So
>> how to output all the eigenvalues of all the states in the case.helpXXX?
>>
>> Best,
>>
>> Bin
>>
>> --
>> Bin Shao
>> Postdoc
>> Department of Physics, Tsinghua University
>> Beijing 100084, P. R. China
>> Email: binshao1...@gmail.com 
>>
>>
>> ___
>> 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
>>
>>
> --
>
>   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/staff/tc_group_e.php
> --
> ___
> 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
>



-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
___
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

[Wien] SOC and U calculation

[Muhammad Sajjad]

Dear users I am intended to perform FM+U+SOC calculation for Ca2CoSiO7. The
step that I understood to perform for such calculations are:
1. run simple SCF with LDA using spin polarized calculations
2. save and run initso_lapw
it asks about magnetization direction, Emax value, add RLO for NONE/ ALL/
CHOOSE elements, spin-polarized case, selection of new structure for SO,
Number of kpoints.
3. Import .inorb and .indm from SRC_templates for LDA+U calculation and
edit them by requirement.
4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI.

My queries are:
a. Is it the right approach for the mentioned calculation?
b. In second step, can we change magnetization direction? how much Emax
should be increased (default value is 5 Ry)? Which option is correct for
adding RLO? do we need to increase kpoints (before it was 200 for simple
scf)?
c. Is there any way (like in mBJ we run init_mbj_lapw that imports
inm_vresp files and makes changes) to import .inorb and .indm file by
command line?

d. Is the final command correct? and if someone wants to use GGA+U then
simply it is required to run simple SCF by GGA and then apply U or any
other method?



-- 
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

Re: [Wien] SOC and U calculation

[Gavin Abo]

I don't know everything about DFT+U+SO calculations, but I will try to 
answer your questions.  See below.


Dear users I am intended to perform FM+U+SOC calculation for 
Ca2CoSiO7. The step that I understood to perform for such calculations 
are:

1. run simple SCF with LDA using spin polarized calculations
2. save and run initso_lapw
it asks about magnetization direction, Emax value, add RLO for NONE/ 
ALL/ CHOOSE elements, spin-polarized case, selection of new structure 
for SO, Number of kpoints.
3. Import .inorb and .indm from SRC_templates for LDA+U calculation 
and edit them by requirement.

4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI.

My queries are:
a. Is it the right approach for the mentioned calculation?


Yes, the approach that you mentioned above looks fine.


b. In second step, can we change magnetization direction?


If step 1 came before it, then you can 'set' the magnetization direction 
in step 2.  If you just completed step 4 and are going to back to step 
2, I think you need to do a save then a restore (i.e., restore_lapw) of 
the step 1 calculation before you should 'change' the magnetization 
direction using initso_lapw.



how much Emax should be increased (default value is 5 Ry)?


You should be able to increase it until the output parameter you are 
interested in has converged (i.e., do a convergence test with Emax) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02113.html 
].



Which option is correct for adding RLO?


If you don't know when to add them, enter N for NONE for RLO:

https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08381.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05958.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11478.html

As it says in the Wien2k 14.2 usersguide on page 120 [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], RLOs are used 
for elements with semicore p-states:


/We also provide an additional basisfunction, namely a ”relativistic-LO” 
(RLO) with a//
//p1/2 radial wavefunction, which improves the basis and removes to a 
large degree the dependency//
//of the results on EMAX and RMT (see Kuneˇs et al. 2001). It is 
particular /*/helpfull for heavier atoms/**/
/**/with semicore p-states/*/, but it must not be used for EFG 
calculations./


Ca, Co, Si, and O should be relatively 'light' elements in the periodic 
table [ https://en.wikipedia.org/wiki/Chemical_element#Atomic_numbers ].



do we need to increase kpoints (before it was 200 for simple scf)?


In the WIEN2k 14.2 usersguide (section 4.5.5 Spin-orbit interaction), it 
mentions that SO can reduce the symmetry depending on how the direction 
of magnetization is chosen.


In the "Notes about spin-orbit (pdf)" file 
(novak_lecture_on_spinorbit.pdf) at 
http://www.wien2k.at/reg_user/textbooks/ (section 4.4), it mentions that 
the reduction in symmetry has the consequence that the irreducible wedge 
of the Brillouin zone must be enlarged.  So generally yes, the number of 
k-points need to be increased for the SO calculation.


How much should you increase the k-points?  You should able to determine 
how many from a convergence test with k-points [ 
https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf 
].


c. Is there any way (like in mBJ we run init_mbj_lapw that imports 
inm_vresp files and makes changes) to import .inorb and .indm file by 
command line?


No, I'm not aware of a script like init_mbj_lapw for SO calculations.

You could do programming of your own script to cp and/or edit .inorb and 
indm files. I put such an example script called init_orb_lapw on my 
github page [ https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 ] 
(click WIEN2k-Patches and Download ZIP).  You may try or modify 
init_orb_lapw at your own risk (it should give some automation to what 
you have described for step 3).



d. Is the final command correct?


Yes, the step 4 command looks correct. However, removing the -NI in step 
4 might even help you catch a problem; for example, I think if you 
forget to do a save_lapw, it will indicate that the broyd files exist 
from a previous calculation and give you a few seconds before it 
automatically removes and continues with the new calculation.  Whereas 
with -NI, it might continue with previous broyd files and possibly crash 
the calculation.


and if someone wants to use GGA+U then simply it is required to run 
simple SCF by GGA and then apply U or any other method?


Yes, you can simply run the SCF with GGA selected in case.in0 and then 
apply U.  For example, you could probably even do that between steps 1 
and 2:


1a. save -d LDAwithoutSO
1b. Select GGA in case.in0
1c. runsp_lapw
1d. save -d GGAwithoutSO
1e. Create .inorb and .indm
1f. runsp_lapw -orb
1g. save -d GGAUwithoutSO
1h. Select LDA in case.in0
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at