About non-collinear magnetism

Posted on : September 13, 2016 (Tue) 18:55:56

by DUONG, DINH LOC

Dear Hitoshi,

Is it possible to do a noncollinear magnetic in Akai-KKR? I can not find the tag to control this option.

With many thanks,
Loc

[Re:06] About non-collinear magnetism

Posted on : September 20, 2016 (Tue) 18:18:17

by Hitoshi GOMI

Hello Loc,

I am not sure whether spc mode supports aux (and other low-symmetry brvtyp) or not...

Hitoshi

[Re:05] About non-collinear magnetism

Posted on : September 20, 2016 (Tue) 16:17:46

by DUONG, DINH LOC

Hi Hitoshi,

I follow your input (with small modification in exchange correlation and spin-orbit coupling). The scf (go) is runnning well but the spc return zero results (all value of the matrix is zero).

Below is the input file.

Could you help me to check it again?

With many thanks,
Loc

GO:
c--------------------WSe2------------------------------------
go data/auxWSe2
c------------------------------------------------------------
aux
1.000000 0.00000 0.00000
-0.50000 0.86603 0.00000
0.00000 0.00000 3.94880
6.2021
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 srals gga91 mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update h 200 0.03
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
W 1 1 0 2 74 100
Se 1 1 0 2 34 100
c------------------------------------------------------------
c natm
6
c------------------------------------------------------------
c atmicx atmtyp
1/3a 2/3b 1/4c W
2/3a 1/3b 3/4c W
1/3a 2/3b 0.6211c Se
2/3a 1/3b 0.3789c Se
2/3a 1/3b 0.1211c Se
1/3a 2/3b 0.8789c Se
c------------------------------------------------------------

SPC:
c--------------------WSe2------------------------------------
spc data/auxWSe2
c------------------------------------------------------------
aux
1.000000 0.00000 0.00000
-0.50000 0.86603 0.00000
0.00000 0.00000 3.94880
6.2021
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.5 srals gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update h 200 0.03
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
W 1 1 0 2 74 100
Se 1 1 0 2 34 100
c------------------------------------------------------------
c natm
6
c------------------------------------------------------------
c atmicx atmtyp
1/3a 2/3b 1/4c W
2/3a 1/3b 3/4c W
1/3a 2/3b 0.6211c Se
2/3a 1/3b 0.3789c Se
2/3a 1/3b 0.1211c Se
1/3a 2/3b 0.8789c Se
200
0.0000000 0.0000000 0.0
0.0000000 0.5773503 0.0
0.3333333 0.5773503 0.0
0.0000000 0.0000000 0.0
0.0000000 0.0000000 0.5
0.0000000 0.5773503 0.5
0.3333333 0.5773503 0.5
0.0000000 0.0000000 0.5
c------------------------------------------------------------

[Re:04] About non-collinear magnetism

Posted on : September 19, 2016 (Mon) 15:26:05

by DUONG, DINH LOC

Thanks so much, Hitoshi.

I will check it and let you know the results.

With best wishes,
Loc

[Re:03] About non-collinear magnetism

Posted on : September 14, 2016 (Wed) 01:19:47

by Hitoshi GOMI

Hello Loc,

You can use "aux" instead of brvtyp to represent the primitive translation vectors. Then you can rotate by applying rotation matrix. Following is the sample.

Hitoshi

c--------------------WSe2------------------------------------
go data/auxWSe2
c------------------------------------------------------------
aux
0.50000 -0.86603 0.00000
0.50000 0.86603 0.00000
0.00000 0.00000 3.94880
6.2021
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.03
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
W 1 1 0 2 74 100
Se 1 1 0 2 34 100
c------------------------------------------------------------
c natm
6
c------------------------------------------------------------
c atmicx atmtyp
1/3a 2/3b 1/4c W
2/3a 1/3b 3/4c W
1/3a 2/3b 0.6211c Se
2/3a 1/3b 0.3789c Se
2/3a 1/3b 0.1211c Se
1/3a 2/3b 0.8789c Se
c------------------------------------------------------------

[Re:02] About non-collinear magnetism

Posted on : September 13, 2016 (Tue) 21:11:37

by DUONG, DINH LOC

HI Hitoshi,

If I want study the magnetic anisotropy, do you think it is possible to rotate the crystal at different angle along z-axis (I assume the spin-up and spin-down is define along z-axis)?

Just a stupid question!

With many thanks,
Loc

[Re:01] About non-collinear magnetism

Posted on : September 13, 2016 (Tue) 20:19:03

by Hitoshi GOMI

Hi Loc,

AkaiKKR does not support noncollinear calculations.

Hitoshi