Re: [Wien] (no subject)

[sandeep arora]

That's due to nearest neighbour distance is less than the sum of rmt's in 
structure, so reduce them.

Sandeep Kumar 

From: Arvind Kumararvindku...@arsd.du.ac.in
Sent:Sat, 12 May 2018 09:19:15 +0530
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)
  Dear Prof. Blaha and Wien2k users,                      I am trying to run 
scf on DyInZn and other related compounds but it shows error during run scf
> stop error 
>LOPW errorLAPW0 ENDhup: Command not found
>
>I am running these calculation by Wien2k 16.1 version compiled in HP laptop 
>having 8GB RAM and 1 TB harddisk with mkl library with ifort+ icc compiler.
>
>thanks  regards, 
>Dr. Arvind Kumar  
>-- 
>Dr. Arvind KumarAssistant ProfessorDepartment of PhysicsAtma Ram Sanatan 
>Dharma College(University of Delhi)Dhaula Kuan, New Delhi-110021  
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[Wien] (no subject)

[Arvind Kumar]

 Dear Prof. Blaha and Wien2k users,
 I am trying to run scf on DyInZn and other related
compounds but it shows error during run scf


*> stop error *

*LOPW error*
*LAPW0 END*
*hup: Command not found*


I am running these calculation by Wien2k 16.1 version compiled in HP laptop
having 8GB RAM and 1 TB harddisk with mkl library with ifort+ icc compiler.


thanks & regards,

Dr. Arvind Kumar


-- 
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021
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[Wien] (no subject)

[Arvind Kumar]

 Dear Prof. Blaha and Wien2k users,
 I am trying to run volume optimization calculation on
Gd2Cu2In and other related compounds but it shows error during run scf

*ERROR status in Gd2Cu2In_vol_ -10.0*

*> stop error *

*NN Error*
*LAPW0 END*
*hup: Command not found*


I am running these calculation by Wien2k 16.1 version compiled in HP laptop
having 8GB RAM and 1 TB harddisk with mkl library with ifort+ icc compiler.


thanks & regards,

Dr. Arvind Kumar


-- 
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021
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Re: [Wien] Hund's Exchange parameter (J)

[Wien2k User]

Thank you very much

2018-05-11 16:09 GMT+02:00 Wien2k User :

> Dear Prof. P. BLAHA and WIEN2k users;
>
> I want to estimate the effective value of Hubbard term  "Ueff=U-J"
>
> Can the Hund's Exchange parameter (J) be negative?
>
> Thank you very much.
>
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Re: [Wien] Hund's Exchange parameter (J)

[tran]

No, according to the definition of J:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.48.16929

On Friday 2018-05-11 16:09, Wien2k User wrote:


Date: Fri, 11 May 2018 16:09:31
From: Wien2k User 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Hund's Exchange parameter (J)

Dear Prof. P. BLAHA and WIEN2k users;
I want to estimate the effective value of Hubbard term  "Ueff=U-J"

Can the Hund's Exchange parameter (J) be negative? 

Thank you very much.

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[Wien] Hund's Exchange parameter (J)

[Wien2k User]

Dear Prof. P. BLAHA and WIEN2k users;

I want to estimate the effective value of Hubbard term  "Ueff=U-J"

Can the Hund's Exchange parameter (J) be negative?

Thank you very much.
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Re: [Wien] MoS2 polymer (PVDF) nano-composite dft study

[Lyudmila Dobysheva]

11.05.2018 09:47, Subhasis Panda wrote:
Can we study MoS2 polymer (PVDF) nano-composite in the purpose of 
resistive switching using Wien2k?


Nobody can answer, because it depends on many factors which only you 
know (or should know).
Leaving apart the problem of calculation of the "resistive switching" 
itself (I do not know its nature in details), one of the points: WIEN2k 
allows to calculate an ordered compound that consists of infinitely 
translated cells. The size of the cells and their symmetry are crucial 
because of computer facilities. I'd say that if you can simulate your 
task with a cell of a hundred atoms - you can consider this further. If 
you need much more atoms the calculation is very problematic even in 
large computer centers.


Best wishes
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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