Re: [Wien] optimisation 4 D

[Gavin Abo]

A 4D optimization is possible with WIEN2k 14.2 as you can see in section 
"5.3 Structure optimization" of the usersguide [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], where it has:

/
//VARY A, B, C and Gamma (//4D//-case) (monoclinic lattice)//
//
//For optimization of more degrees of freedom (2-//4//lattice 
parameters), you can use the corresponding option and for analysis of 
the data the script parabolfit_lapw together with the program eosfit6./


The procedure is described in the same usersguide section.

However, keep in mind that just because the program can do it doesn't 
necessarily mean that your computer can handle the calculations.  The 
number of calculations needed increases for each additional dimension [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10777.html 
, 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10509.html 
].  So the computer hardware might need to increase accordingly from a 
single desktop to a large cluster as the optimization goes from 1D to 
4D, respectively.


On 5/9/2016 12:16 PM, ADIL ES-SMAIRI wrote:
Dear,Dr Blaha. I have a question concerning the 4D optimization in 
wien2k it isrun under WIEN2k 2014 if yes what is the procedure.

 Cordially

--

Adil ES-SMAIRI
PhD Student at university of Sultan Moulay Slimane
Departement of physic-Beni Mellal
Tel: +212 673 445 992
-


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[Wien] optimisation 4 D

[ADIL ES-SMAIRI]

Dear,Dr Blaha. I have a question concerning  the 4D optimization in wien2k it
is run under WIEN2k 2014 if yes what is the procedure.
 Cordially

-- 

Adil ES-SMAIRI
PhD Student at university of Sultan Moulay Slimane
Departement of physic-Beni Mellal
Tel: +212 673 445 992
-
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Re: [Wien] spin configuration for charge state

[Peter Blaha]

You can still try and change case.inst. The ionicity will come during scf.

But as I said before, in GGA most likely only ONE state will be reached 
(independent of your start).


You must do GGA+U and you will get a certain state. Save it.

Then modify the density matrix (case.dmatup/dn) (a more readable form is 
printed in case.scfdmup/dn)  by changing the occupations.


On 05/09/2016 12:29 PM, Komal Bapna wrote:

Sir,

Its true that we can not generate "ionic" electron density with lstart/dstart. 
When I tried to modify .inst file according to the Co4+ ionic state, it showed error.

My query is that how can we generate spin state configuration for such an ionic 
state, it spin states for Co and Co4+ are different and accordingly the 
magnetic moments.


Please suggest.


Thanks


On Fri, May 6, 2016 at 3:18 PM, Komal Bapna > wrote:

Dear Wien users

I am working on Sr2CoO4. Here I wanted to study the system with different 
spin state configuration of Co4+, which is known to be valence state of Co in 
this system. I could understand how to create:
(a) High-spin configuration
(b) Intermediate spin configuration
(c) Low-spin configuration
for the given Co atoms in the .inst file as

Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,1.0  N   (for HS state)
and
Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N  (for IS state)


But my query is that .inst file takes Co as neutral atom (9
electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ 
state, I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is 
revealed from .inst file now.

Please suggest me how to give spin state for Co4+ for this system.


Thanks



--
*Komal*




--
*Komal*


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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/staff/tc_group_e.php
--
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Re: [Wien] Phonopy

[Magdalena Bichler]

Additionally I would suggest having a look at an introduction into 
phonons and phonontheory, which is eg available by A. Togo:

http://icms3.weebly.com/uploads/3/5/9/0/3590130/version2.pdf
In this slides both phonon theory and the workflow of phonopy (including 
the creation of the supercells) are well explained.

Hope that helps!

Kind regards
Magdalena



Am 08.05.2016 um 19:26 schrieb Gavin Abo:


I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m 
space group whose atomic position are

A (0.25 0.25 0.25)
B (0 0 0.5)
B' (0 0 0)
O (0 0 0.2376)
when i create the super cell and make the displacement on that atom 
then it gives like this

Number of non-equivalent atoms in BP.structS-001: 80
Number of non-equivalent atoms in BP.structS-002: 80
Number of non-equivalent atoms in BP.structS-003: 52
Number of non-equivalent atoms in BP.structS-004: 52
Number of non-equivalent atoms in BP.structS-005: 80
Number of non-equivalent atoms in BP.structS-006: 52
Number of non-equivalent atoms in BP.structS-007: 80
Number of non-equivalent atoms in BP.structS-008: 52
Number of non-equivalent atoms in BP.structS-009: 80
Number of non-equivalent atoms in BP.structS-010: 80
Number of non-equivalent atoms in BP.structS-011: 52
Number of non-equivalent atoms in BP.structS-012: 52
Number of non-equivalent atoms in BP.structS-013: 80
Number of non-equivalent atoms in BP.structS-014: 80
Number of non-equivalent atoms in BP.structS-015: 80
Number of non-equivalent atoms in BP.structS-016: 80
Number of non-equivalent atoms in BP.structS-017: 80
Number of non-equivalent atoms in BP.structS-018: 80

So is it required to run the scf of all the 18 structS file?


The phonopy documentation [ 
http://atztogo.github.io/phonopy/wien2k.html ] says:


/case.structS and case.structS-xxx (xxx are numbers) are the perfect 
supercell and the supercells with displacements, respectively. Perhaps 
these are renamed to case-xxx.struct and stored in case-xxx 
directories, then to be calculated using Wien2k./


My understanding from the above two sentences is: Yes, the scf needs 
to be ran for all structS-xxx files.


In the case of NaCl only two structS file generate after the crating 
the displacement and also the same case happens in the SrTiO3.


So please suggest me whether I am doing something is wrong?


The 18 structS-xxx above look like they still might have been 
generated from the spacegroup C2/m (12) seen in the terminal output 
from phonopy [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14199.html 
] .  Implied from what I said before [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14200.html 
, 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14219.html 
], I suspect that the BP.struct that you provided as input to phonopy 
might not be correct.



which theory used to generate the structS file?


I currently don't know.  However, you should be able to check the 
structS files, phonopy source code [ 
https://sourceforge.net/projects/phonopy/files/ ], or ask the phonopy 
users/developers [ 
https://lists.sourceforge.net/lists/listinfo/phonopy-users ] to 
determine how the displacements are made.  At least in one case (i.e., 
LiH), I read that the atoms might just be displaced by 0.01 angstrom:


http://dft-blog.natanzon.eu/2010/06/using-phonopy-with-wien2k.html

Why these 18 strcutS generate in my case? While i have only four 
different atom.


All I can currently say about that is: You gave phonopy BP.struct as 
input and that is what the program determined that you needed as 
output.  Though, it could be because of GIGO [ 
https://en.wikipedia.org/wiki/Garbage_in,_garbage_out ].


I don't know what you used for lattice parameters, A, B, and B', but 
phonopy gave 5 structS-xxx for Ba2ZnWO6:


A2BB'O6, where A = Ba, B = Zn, and B' = W [ 
http://dx.doi.org/10.1016/j.commatsci.2013.04.053 ].


username@computername:~/wiendata$ mkdir Ba2ZnWO6
username@computername:~/wiendata$ cd Ba2ZnWO6/
username@computername:~/wiendata/Ba2ZnWO6$ makestruct
...
TITLE :Ba2ZnWO6
...
Would you like to enter  Spacegroup or Lattice (S/L)(def=S)? S
...
give SPACE GROUP as SYMBOL or NUMBER: 225
...
Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):A
Lattice PARAMETERS as a b c (3 numbers):8.11 8.11 8.11
ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0 
90.0):90 90 90

NUMBER INEQUEVALENT ATOMS :4
ATOM  1 (ELEMENT): Ba
POSITION OF ATOM Ba as X,Y,Z (def=0 0 0) :0.25 0.25 0.25
ATOM  2 (ELEMENT): Zn
POSITION OF ATOM Zn as X,Y,Z (def=0 0 0) :0 0 0
ATOM  3 (ELEMENT): W
POSITION OF ATOM W as X,Y,Z (def=0 0 0) :0.5 0.5 0.5
ATOM  4 (ELEMENT): O
POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0.262 0 0
...
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)
2
...
rerun setrmt ?(y,N) (def=N):
N
...
username@computername:~/wiendata/Ba2ZnWO6$ cp init.struct Ba2ZnWO6.struct
username@computername:~/wiendata/Ba2ZnWO6$ init_lapw -b
...

Re: [Wien] spin configuration for charge state

[Komal Bapna]

Sir,

Its true that we can not generate "ionic" electron density with
lstart/dstart. When I tried to modify .inst file according to the Co4+
ionic state, it showed error.

My query is that how can we generate spin state configuration for such
an ionic state, it spin states for Co and Co4+ are different and
accordingly the magnetic moments.


Please suggest.


Thanks


On Fri, May 6, 2016 at 3:18 PM, Komal Bapna  wrote:

> Dear Wien users
>
> I am working on Sr2CoO4. Here I wanted to study the system with different 
> spin state configuration of Co4+, which is known to be valence state of Co in 
> this system. I could understand how to create:
>(a) High-spin configuration
>(b) Intermediate spin configuration
>(c) Low-spin configuration
> for the given Co atoms in the .inst file as
>
> Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,3.0  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N   (for HS state)
> and
> Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,2.0  N
> 3,-3,1.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N  (for IS state)
>
>
> But my query is that .inst file takes Co as neutral atom (9
> electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, 
> I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is 
> revealed from .inst file now.
>
> Please suggest me how to give spin state for Co4+ for this system.
>
>
> Thanks
>
>
>
> --
> *Komal*
>



-- 
*Komal*
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