[Re:02] Bug report

Posted on : September 13, 2016 (Tue) 18:51:35

by DUONG, DINH LOC

Dear Hitoshi,

This is my input file.
For scf:
c--------------------WSe2-from Hitoshi------------------------------------
go data/WSe2_bulk_nosoc_radius$rmt
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.2021, 3.9488, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra gga91 mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update h 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
W 1 1 0 3 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---------------------------------------------------------


For spc: c--------------------WSe2-Hitoshi------------------------------------
spc data/WSe2_bulk_nosoc_radius$rmt
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.2021, 3.9488, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.5 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
quit 8 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
W 1 1 0 3 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------------------------------------------------------------
300
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------------------------------------------------------------

Thank you for all in advance.

With best wishes,
Loc