how to calculate LMD energy

Posted on : March 28, 2017 (Tue) 08:10:49

by Karima

dear users,

how to calculate LMD energy for KMnf3 PEROVSKITE

[Re:12] how to calculate LMD energy

Posted on : April 01, 2017 (Sat) 09:26:27

by Karima

Dear KKR administrator,


Thank you very much for you detailed explanation.

[Re:11] how to calculate LMD energy

Posted on : April 01, 2017 (Sat) 09:10:24

by Administrator

Dear Karim,

The input for fmg

../data/KMnF3 1 2 3
../data/KMnF3_LMD 1 2 -2 3

is suitable. If you got ELMD<Eferro while you obtained ferromagnetic ground state, it simply means that the ferromagnetism is not the ground state. Maybe antiferromagnetic state is the real ground states.

KKR administrator

[Re:10] how to calculate LMD energy

Posted on : March 31, 2017 (Fri) 23:00:15

by Karima

Hello Hitoshi,

Thanks a lot for your help and the problem was fixed it was just an error in the atomic positions of the LMD structure file

[Re:09] how to calculate LMD energy

Posted on : March 31, 2017 (Fri) 13:29:31

by Hitoshi GOMI

Hello Karima,

It is strange. If you do not mind, please show me your input file.

Hitoshi

[Re:08] how to calculate LMD energy

Posted on : March 31, 2017 (Fri) 08:14:42

by Karima

Hello Hitoshi,

I used the configuration;
../data/KMnF3 1 2 3
../data/KMnF3_LMD 1 2 -2 3
but I found a negative Curie temperature although the material is ferromagnetic (ELMD<EFerro)

[Re:07] how to calculate LMD energy

Posted on : March 31, 2017 (Fri) 02:43:27

by Hitoshi GOMI

Hello Karima,

> 1-Is the energy in the <out> file in Rydberg?

Yes, the unit is Ry.

> 2-Can we calculate the energy in the LMD phase of a semiconductor

I have never tried the LMD calculation on semiconductor.
Practically speaking, LMD solution could be obtained. But I do not know how realistic it is.

> 3-for the materials KMnF3 I created two files KMnF3-LMD.fmg so which is corect:

I think "File 1" is correct:
../data/KMnF3 1 2 3
../data/KMnF3_LMD 1 2 -2 3

Hitoshi

[Re:06] how to calculate LMD energy

Posted on : March 31, 2017 (Fri) 01:45:12

by Karima

Hello Hitoshi,

Thank you for the answers, really you helped me a lot and I have other questions;
1-Is the energy in the <out> file in Rydberg?
2-Can we calculate the energy in the LMD phase of a semiconductor because I have read that this method is used only for metals
3-for the materials KMnF3 I created two files KMnF3-LMD.fmg so which is corect:
File 1
../data/KMnF3 1 2 3
../data/KMnF3_LMD 1 2 -2 3
File 2
../data/KMnF3 1
../data/KMnF3_LMD 1 -1
Knowing that the magnetic atom is Mn and its position in the input file is 2
thank you in advance

[Re:05] how to calculate LMD energy

Posted on : March 30, 2017 (Thu) 23:16:51

by Hitoshi GOMI

Hello Karima,

I have never seen the error.
When did you get?


The fmg program generates a new initial potential file for lmd calculation from the potential file generated by the ferromagnetic calculation.

Hitoshi

[Re:04] how to calculate LMD energy

Posted on : March 30, 2017 (Thu) 19:14:31

by Karima

Hello Hitoshi,
thank you for your answer


I tried the indicated steps but I had this error:

***err in rmesha...odd meshr =*****

How to solve it

I have a question: 'What is the role of the fmg program.?

thank you in advance

[Re:03] how to calculate LMD energy

Posted on : March 30, 2017 (Thu) 11:10:26

by Hitoshi GOMI

Hello Karima,

First of all, please try the LMD sample for bcc Fe for your practice.
Following thread may help you.

http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=115

Hitoshi

[Re:02] how to calculate LMD energy

Posted on : March 30, 2017 (Thu) 05:24:03

by Karima

Hello Hitoshi,

I want to calculate the curie temperature for a perovskite compound KMnF3 and I have no idea about the LMD structure and how to introduce it into the Akai-KKR code.

Can you help me to calculate it?

[Re:01] how to calculate LMD energy

Posted on : March 29, 2017 (Wed) 18:13:36

by Hitoshi GOMI

Hello Karima,

What is your problem?
Have you tried the input sample for the LMD energy of bcc Fe?

Hitoshi