[Re:01] Error of data of Sb2Te3

Posted on : July 02, 2016 (Sat) 22:59:20

by Senna

Dear Professor,

I’ve cleared up my problem.
I used (x, y, z) coordinate in my input file, but actual coordinate was set by primitive vector (a, b, c), so I changed them, then the program ran successfully.

But, I have another problem to calculate GeSb6Te10, which is the similar structure of that of Sb2Te3, but has much larger unit cell (a=4.2Å, c=101Å in a hexagonal cell) and more atoms in the unit cell.
When I ran the program, the error message of “ err in genrpt…nrpt too large” appeared again, even after I used (a, b, c)corrdinate and tried to change the parameters of specx.f in several times.
I guess another problem would occur when changing the materials with larger unit cell than Sb2Te3.

The below is its input file and specx.f file.
I would be very happy if you could give me advice for run the program successfully.

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 init
c----------------------------------- -------------------------
c outtyp bzqlty maxitr pmix
update 2 200 0.015
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ge 1 1 0.000 2 32 100
Sb 1 1 0.000 2 51 100
Te 1 1 0.000 2 52 100
c------------------------------------------------------------
c natm
17
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c Ge
0.05608a 0.05608b 0.05608c Te
0.94393a 0.94393b 0.94393c Te
0.11707a 0.11707b 0.11707c Te
0.88293a 0.88293b 0.88293c Te
0.18020a 0.18020b 0.18020c Te
0.81980a 0.81980b 0.81980c Te
0.23344a 0.23344b 0.23344c Sb
0.76656a 0.76656b 0.76656c Sb
0.29500a 0.29500b 0.29500c Sb
0.70500a 0.70500b 0.70500c Sb
0.35215a 0.35215b 0.35215c Te
0.64785a 0.64785b 0.64785c Te
0.41499a 0.41499b 0.41499c Te
0.58501a 0.58501b 0.58501c Te
0.47284a 0.47284b 0.47284c Sb
0.52716a 0.52716b 0.52716c Sb
c------------------------------------------------------------

natmmx=17, ncmpmx=3, msizmx=153, mxlmx=3, nk1x=40, nk3x=21,
& msex=201, ngmx=15, nrpmx=250, ngpmx=250, npmx=100, msr=400