Re: [Wien] Phonopy

2016-05-07 Thread Rajneesh Chaurasiya 
Dear Wien2k Users,


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?
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?
which theory used to generate the structS file?
Why these 18 strcutS generate in my case? While i have only four different
atom.

Thank You

On Sun, May 1, 2016 at 1:11 PM, Rajneesh Chaurasiya 
wrote:

> Dear Gavin,
> Are you sure that after changing the space group of material it will not
> effect the phonon calculation.
> because after changing the space group of crystal structure all the atom
> position changes and calculate forces on that atoms will not be same as the
> previous one space group.
> I have verified this problem in your given examples of NaCl and SrTiO3.
>
> So can you explain this problem in more details???
>
> Thank you
>
> On Wed, Apr 27, 2016 at 2:29 PM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>> Dear Sir,
>>
>> I have computed the phonon spectrum of example of NaCl and SrTiO3
>> successfully now when i started the new calculation. in that calculation i
>> construct the case.struct file and after initialization i make a supercell
>> (2 2 2) and create a displacement then it change change the space group.
>> initially my space group is Fm3m and after creating the displacement it
>> become C2/m. I thing some thing is happening in a unusual way so any one
>> can help?
>>
>> The procedure which i follow.
>>
>> makestruct..
>> cp init.struct BP.struct
>> init_lapw
>> phonopy --wien2k -c BP.struct -d --dim="2 2 2"
>>  at this steps the erorrs looks like...
>>
>>
>> _ __ | |__   ___  _ __   ___   _ __  _   _
>>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>  |_||_||___/
>>   1.10.0
>>
>> Python version 2.7.11
>> Creating displacements
>> Settings:
>>   Supercell: [2 2 2]
>> Spacegroup: C2/m (12)
>> 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
>>
>> disp.yaml and supercells have been created.
>>  _
>>___ _ __   __| |
>>   / _ \ '_ \ / _` |
>>  |  __/ | | | (_| |
>>   \___|_| |_|\__,_|
>>
>>
>>
>> --
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Junior Research Fellow
>> IIT,Jodhpur, India
>> Mob. No. +91-9584499697
>>   +91-7610950803
>>
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Junior Research Fellow
> IIT,Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803

Re: [Wien] spin orbit coupling

2016-05-07 Thread Peter Blaha 

No. lambda is calculated from dV/dr. You would need to hack the code.

Am 07.05.2016 um 19:22 schrieb Yundi Quan:

Hi,
Is there a way to manually increase the spin orbit coupling strength
\lambda, i.e. manually change the coefficients before L\dot S? Thanks.


___
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



--
--
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

[Wien] spin orbit coupling

2016-05-07 Thread Yundi Quan 
Hi,
Is there a way to manually increase the spin orbit coupling strength
\lambda, i.e. manually change the coefficients before L\dot S? Thanks.
___
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] mBJ

2016-05-07 Thread Gavin Abo 

Yes, that Peter:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13955.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07108.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09058.html

On 5/7/2016 9:37 AM, t...@theochem.tuwien.ac.at wrote:

Peter Blaha?


That is nearly the same answer that Peter gave already some time ago, 
isn't it?


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

___
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] mBJ

2016-05-07 Thread tran 

Peter Blaha?


That is nearly the same answer that Peter gave already some time ago, 
isn't it?


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

___
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] mBJ

2016-05-07 Thread Fecher, Gerhard 
That is nearly the same answer that Peter gave already some time ago, isn't it?

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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Samstag, 7. Mai 2016 14:12
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] mBJ

It can happen that mBJ does not describe sufficiently well the
localized d or f-electrons, then adding a U can help.

On Saturday 2016-05-07 09:44, Fecher, Gerhard wrote:

>Date: Sat, 7 May 2016 09:44:04
>From: "Fecher, Gerhard" 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] mBJ
>
> I asked the question already another time,
> what is the physics behind using mBJ+U, or is the question about its use only 
> just because it is implemented in the code ?
>
> 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 
> t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
> Gesendet: Dienstag, 3. Mai 2016 10:21
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] mBJ
>
> google:
> http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
> http://www.sciencedirect.com/science/article/pii/S0304885316302980
> http://iopscience.iop.org/article/10.1209/0295-5075/93/47006/fulltext/
>
> On Tuesday 2016-05-03 10:13, Komal Bapna wrote:
>
>> Date: Tue, 3 May 2016 10:13:22
>> From: Komal Bapna 
>> Reply-To: A Mailing list for WIEN2k users 
>> To: wien@zeus.theochem.tuwien.ac.at
>> Subject: [Wien] mBJ
>>
>> Dear Wien users,
>>
>> I am working on a half metallic system consisting of transition metal
>> elements where there are DOS for one type of spins and gap at Ef for other
>> spin. Is it a good idea to use mBJ+U for such systems over other potentials?
>>
>> Please suggest.
>>
>> --
>> Komal
>>
>>
> ___
> 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
>
___
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] mBJ

2016-05-07 Thread tran 

It can happen that mBJ does not describe sufficiently well the
localized d or f-electrons, then adding a U can help.

On Saturday 2016-05-07 09:44, Fecher, Gerhard wrote:


Date: Sat, 7 May 2016 09:44:04
From: "Fecher, Gerhard" 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBJ

I asked the question already another time,
what is the physics behind using mBJ+U, or is the question about its use only 
just because it is implemented in the code ?

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 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Dienstag, 3. Mai 2016 10:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] mBJ

google:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
http://www.sciencedirect.com/science/article/pii/S0304885316302980
http://iopscience.iop.org/article/10.1209/0295-5075/93/47006/fulltext/

On Tuesday 2016-05-03 10:13, Komal Bapna wrote:


Date: Tue, 3 May 2016 10:13:22
From: Komal Bapna 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] mBJ

Dear Wien users,

I am working on a half metallic system consisting of transition metal
elements where there are DOS for one type of spins and gap at Ef for other
spin. Is it a good idea to use mBJ+U for such systems over other potentials?

Please suggest.

--
Komal



___
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


___
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] accuracy of magnetic moment

2016-05-07 Thread tran 

In this case it's clear that if the environment is not
the same for all Fe (two up neighbors or one up and one down neighbors),
then different moments are obtained.


On Saturday 2016-05-07 12:16, Yundi Quan wrote:


Date: Sat, 7 May 2016 12:16:44
From: Yundi Quan 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] accuracy of magnetic moment

I started with AFM magnetic structure by configuring case.inst using instgen 
-ask. Fe has the same Muffin-tin sphere and local environment. Initially, spin 
up Fe has a moment of 2.5,
while the spin down Fe has a moment of -2.5. The Fe Muffin-tin radius is 2.31. 
RKMax=7  And I used P1 symmetry. There is no warning messages during the scf 
run. I increased the k-mesh
gradually and did not find any change in moments. The total energy does not 
change with k-mesh. There are four distinct types of moments, 1.98, 2.06 and 
-1.98 and -2.06. Could it be
because of spin density wave? The magnetic configuration that I calculated 
involve the following magnetic configuration up up up up dn dn dn dn in a one 
dimensional chain. Could it be
 that the middle two Fe have larger moment because their nearest neighbors are 
all pointing in the same direction?


On Sat, May 7, 2016 at 4:09 PM,  wrote:
 Did you start the SCF iterations with an electron density
 having the AFM structure? If not, do it by generating AFM density
 (lstart and dstart) having exact opposite magnetic moments
 (with proper case.inst).

 If you do not start calculation with AFM density, then
 you may end up in another magnetic structure, or you
 would need to run more SCF iterations to reach the AFM
 structure.

 F. Tran

 On Saturday 2016-05-07 08:52, Yundi Quan wrote:

   Date: Sat, 7 May 2016 08:52:37
   From: Yundi Quan 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: [Wien] accuracy of magnetic moment

   Hi,I carried out AFM calculation a Fe compound. The resulting 
magnetic moments are -1.98 and 2.06. Is it reasonable to assume that they are 
equal and opposite?


 ___
 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] accuracy of magnetic moment

2016-05-07 Thread Yundi Quan 
I started with AFM magnetic structure by configuring case.inst using
instgen -ask. Fe has the same Muffin-tin sphere and local environment.
Initially, spin up Fe has a moment of 2.5, while the spin down Fe has a
moment of -2.5. The Fe Muffin-tin radius is 2.31. RKMax=7  And I used P1
symmetry. There is no warning messages during the scf run. I increased the
k-mesh gradually and did not find any change in moments. The total energy
does not change with k-mesh. There are four distinct types of moments,
1.98, 2.06 and -1.98 and -2.06. Could it be because of spin density wave?
The magnetic configuration that I calculated involve the following magnetic
configuration up up up up dn dn dn dn in a one dimensional chain. Could it
be  that the middle two Fe have larger moment because their nearest
neighbors are all pointing in the same direction?



On Sat, May 7, 2016 at 4:09 PM,  wrote:

> Did you start the SCF iterations with an electron density
> having the AFM structure? If not, do it by generating AFM density
> (lstart and dstart) having exact opposite magnetic moments
> (with proper case.inst).
>
> If you do not start calculation with AFM density, then
> you may end up in another magnetic structure, or you
> would need to run more SCF iterations to reach the AFM
> structure.
>
> F. Tran
>
> On Saturday 2016-05-07 08:52, Yundi Quan wrote:
>
> Date: Sat, 7 May 2016 08:52:37
>> From: Yundi Quan 
>> Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] accuracy of magnetic moment
>>
>> Hi,I carried out AFM calculation a Fe compound. The resulting magnetic
>> moments are -1.98 and 2.06. Is it reasonable to assume that they are equal
>> and opposite?
>>
>>
>> ___
> 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] spin configuration for charge state

2016-05-07 Thread tran 

Hi,

I think it is not possible to generate "ionic" electron density with
lstart/dstart. Charge transfer is something that will occur
during SCF iterations.

F. Tran

On Friday 2016-05-06 11:48, Komal Bapna wrote:


Date: Fri, 6 May 2016 11:48:57
From: Komal Bapna 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] spin configuration for charge state


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 
sys
tem. 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 
fro
m .inst file now. 


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


Thanks


--
Komal



___
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] accuracy of magnetic moment

2016-05-07 Thread tran 

Did you start the SCF iterations with an electron density
having the AFM structure? If not, do it by generating AFM density
(lstart and dstart) having exact opposite magnetic moments
(with proper case.inst).

If you do not start calculation with AFM density, then
you may end up in another magnetic structure, or you
would need to run more SCF iterations to reach the AFM
structure.

F. Tran

On Saturday 2016-05-07 08:52, Yundi Quan wrote:


Date: Sat, 7 May 2016 08:52:37
From: Yundi Quan 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] accuracy of magnetic moment

Hi,I carried out AFM calculation a Fe compound. The resulting magnetic moments 
are -1.98 and 2.06. Is it reasonable to assume that they are equal and opposite?



___
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] mBJ

2016-05-07 Thread Fecher, Gerhard 
I asked the question already another time,
what is the physics behind using mBJ+U, or is the question about its use only 
just because it is implemented in the code ?

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 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Dienstag, 3. Mai 2016 10:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] mBJ

google:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
http://www.sciencedirect.com/science/article/pii/S0304885316302980
http://iopscience.iop.org/article/10.1209/0295-5075/93/47006/fulltext/

On Tuesday 2016-05-03 10:13, Komal Bapna wrote:

>Date: Tue, 3 May 2016 10:13:22
>From: Komal Bapna 
>Reply-To: A Mailing list for WIEN2k users 
>To: wien@zeus.theochem.tuwien.ac.at
>Subject: [Wien] mBJ
>
>Dear Wien users,
>
>I am working on a half metallic system consisting of transition metal
>elements where there are DOS for one type of spins and gap at Ef for other
>spin. Is it a good idea to use mBJ+U for such systems over other potentials?
>
>Please suggest.
>
>--
>Komal
>
>
___
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] accuracy of magnetic moment

2016-05-07 Thread Fecher, Gerhard 
Opposite yes, but 1.98 is for sure not 2.06 !

Number of k-points ? Size of the RMT spheres ? Are the RMT for different Fe 
atoms the same ? 
Symmetry of the structure and of the positions ?

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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Yundi Quan 
[quanyu...@gmail.com]
Gesendet: Samstag, 7. Mai 2016 08:52
An: A Mailing list for WIEN2k users
Betreff: [Wien] accuracy of magnetic moment

Hi,
I carried out AFM calculation a Fe compound. The resulting magnetic moments are 
-1.98 and 2.06. Is it reasonable to assume that they are equal and opposite?
___
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] accuracy of magnetic moment

2016-05-07 Thread Yundi Quan 
Hi,
I carried out AFM calculation a Fe compound. The resulting magnetic moments
are -1.98 and 2.06. Is it reasonable to assume that they are equal and
opposite?
___
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