[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------------------------------------------------------------