[Re:02] Error of data of Sb2Te3

Posted on : July 06, 2016 (Wed) 09:41:17

by Hitoshi GOMI

Hello Senna,

Just comment for Sb2Te3 input.
Te1 and Te2 should be treated separately.

Hitoshi

c----------------------sb2te3--------------------------------
go data/sb2te3-test
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
rhb 19.714 , , , 23.42 , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.9 srals pbe nmag 2nd
c----------------------------------- -------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.015
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sb 1 1 0.000 2 51 100
Te1 1 1 0.000 2 52 100
Te2 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
5
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c Te2
0.40046a 0.40046b 0.40046c Sb
0.59954a 0.59954b 0.59954c Sb
0.2097a 0.2097b 0.2097c Te1
0.7903a 0.7903b 0.7903c Te1
c------------------------------------------------------------