[Re:03] Error of data of Sb2Te3

Posted on : July 07, 2016 (Thu) 11:09:31

by Senna

Dear Hitoshi,

Thank you for your comment to the input file of Sb2Te3.
It becomes very helpful for me.
According to your comment, I revised the input file of GeSb6Te10 as well, and tried to do calculation, but I’ve met the same error message of “ err in genrpt…nrpt too large”.
The below is the input and specx.f files.
I would be very happy if you could give further advice for me.
Best regards,
Senna


c---------------------GeSb6Te10--------------------------------
go data/gesb6te10
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
rhb 64.2518 , , , 7.2 , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.9 srals pbe nmag 2nd
c----------------------------------- -------------------------
c outtyp bzqlty maxitr pmix
update 2 200 0.015
c------------------------------------------------------------
c ntyp
9
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ge1 1 1 0.000 2 32 100
Sb1 1 1 0.000 2 51 100
Sb2 1 1 0.000 2 51 100
Sb3 1 1 0.000 2 51 100
Te1 1 1 0.000 2 52 100
Te2 1 1 0.000 2 52 100
Te3 1 1 0.000 2 52 100
Te4 1 1 0.000 2 52 100
Te5 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
17
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c Ge1
0.05608a 0.05608b 0.05608c Te1
0.94393a 0.94393b 0.94393c Te1
0.11707a 0.11707b 0.11707c Te2
0.88293a 0.88293b 0.88293c Te2
0.18020a 0.18020b 0.18020c Te3
0.81980a 0.81980b 0.81980c Te3
0.23344a 0.23344b 0.23344c Sb1
0.76656a 0.76656b 0.76656c Sb1
0.29500a 0.29500b 0.29500c Sb2
0.70500a 0.70500b 0.70500c Sb2
0.35215a 0.35215b 0.35215c Te4
0.64785a 0.64785b 0.64785c Te4
0.41499a 0.41499b 0.41499c Te5
0.58501a 0.58501b 0.58501c Te5
0.47284a 0.47284b 0.47284c Sb3
0.52716a 0.52716b 0.52716c Sb3
c------------------------------------------------------------

natmmx=20, ncmpmx=20, msizmx=200, mxlmx=4, nk1x=1000, nk3x=500,
& msex=2001, ngmx=15, nrpmx=650, ngpmx=650, npmx=500, msr=400