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