Error of data of Sb2Te3

Posted on : July 01, 2016 (Fri) 13:07:27

by Senna

Dear Professor,

I want to calculate the total energy of Sb2Te3 by using the below information.

Sb2Te3 R-3m(166)
a=4.235Å, c=30.4249Å(in hexagonal axis)
Te1 (6c) 0, 0, 0.2097
Te2 (3a) 0, 0, 0
Sb1 (6c) 0, 0, 0.40046

I changed the above hexagonal axis to rhombohedral one and made the below file.
When I ran the program, the error message of “ err in genrpt…nrpt too large” appeared.
I think the value of natmnx and/or ncnpmx in specx.f might be incorrect, and I checked them but I think there would be no problem.
In my specx.f, natmnx=8 and ncnpmx=6 (my structure contains 5 atoms and types of atoms are 2 in rhombohedral unit cell, I think)

Could you tell me where I should check to fix the problem?



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
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sb 1 1 0.000 2 51 100
Te 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
5
c------------------------------------------------------------
c atmicx atmtyp
0x 0y 0z Te
0.40046x 0.40046y 0.40046z Sb
0.59954x 0.59954y 0.59954z Sb
0.2097x 0.2097y 0.2097z Te
0.7903x 0.7903y 0.7903z Te
c------------------------------------------------------------