[Re:02] No energy minimum lattice in some Cd and Hg alloys

Posted on : July 01, 2018 (Sun) 02:22:56

by Hitoshi GOMI

Dear Taewon Jin,

I got the energy minimum for Ni0.75Hg0.25 with ewidth=1.5 Ry.
Maybe ewidth=1.0 is too small.

P.S. You had better to use the exact chemical formula, at least in this BBS, to avoid confusions. Initially, you wrote "the Cd and Hg alloys", therefore I (and possibly administrator) think that you want to calculate the Cd-Hg alloys. But in you input, you use "FeCo" for the name of a site. Furthermore, the atomic numbers indicate NiHg...

5.6 -12093.500777588
5.7 -12093.511469699
5.8 -12093.516626013
5.9 -12093.520453600
6.0 -12093.519590076
6.1 -12093.517866629
6.2 -12093.512589122
6.3 -12093.506225466
6.4 -12093.499628281
6.5 -12093.490923955
6.6 -12093.484210413
6.7 -12093.474396396
6.8 -12093.467190239
6.9 -12093.459533942
7.0 -12093.453083208


c---------------------NiHg----------------------------------
go data/bccNiHg
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.6, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 500 0.01
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
NiHg 2 0 0.0 2
28 75
80 25
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 NiHg
c------------------------------------------------------------