"Unit" of the total energy

Posted on : April 29, 2017 (Sat) 03:12:13

by 池田敦俊

Dear AkaiKKR users,

When I calculate the electronic state of tin
(http://som.web.cmu.edu/structures/S018-beta-Sn.html)
with the following input, what is the "unit" of the total energy in the .info file?
Is it Ry per ONE tin atom, Ry per TWO tin atoms, or Ry per FOUR tin atoms?
This calculation is about ONE element (tin), but the primitive cell includes TWO atoms (natm=2), and the conventional cell consists of FOUR atoms.

c---------------------------Sn-------------------------------
go Sn/Sn
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bct 11.0203 , 0.545518, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2 srals pbe mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 500 0.03
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sn 1 1 0.0 2 50 100
c------------------------------------------------------------
c natm
2
c------------------------------------------------------------
c atmicx atmtyp
0x 0y 0z Sn
0x 0.5y 0.25z Sn
c------------------------------------------------------------

Sincerely,
Ikeda

[Re:02] "Unit" of the total energy

Posted on : April 30, 2017 (Sun) 19:24:04

by 池田敦俊

Dear Dr. Gomi,

Thank you for the quick answer.
I now understand that the "calculation cell" is related to natm and not equal to the conventional cell.

Sincerely,
Ikeda

[Re:01] "Unit" of the total energy

Posted on : April 29, 2017 (Sat) 09:47:35

by Hitoshi GOMI

Hello Ikeda,

It is per calculation cell.
In your input file, natm=2, so that the total energy is Ry per TWO atoms .

Hitoshi GOMI