[Re:07] I want to calculate DOS

Posted on : January 24, 2017 (Tue) 19:52:32

by Hitoshi GOMI

Hello ARUON,

(1) Increase or decrease ewidth to avoid the core state located at about -1.5 Ry
(2) Decrease mxl of Dy to 2. See also the following thread.
ttp://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=82

Hitoshi

c------------------------------------------------------------
go data/DyNi4Si
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bso 9.53915, 0.78248, 1.62454, , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.9 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 3 200 0.020
c------------------------------------------------------------
c ntyp
6
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Dy 1 1 0 2 66 100
Ni_1 1 1 0 2 28 100
Ni_2 1 1 0 2 28 100
Ni_3 1 1 0 2 28 100
Ni_4 1 1 0 2 28 100
Si 1 1 0 2 14 100
c------------------------------------------------------------
c natm
6
c------------------------------------------------------------
c atmicx atmtyp
0.00000000 0.00000000 0.00000000 Dy
0.00000000 0.55477936 0.00000000 Ni_1
0.00000000 1.06975757 0.00000000 Ni_2
0.25000000 0.40613423 0.39124190 Ni_3
-0.25000000 0.40613423 0.39124190 Ni_4
0.00000000 0.81226847 0.39124190 Si
c------------------------------------------------------------