error message ( ***wrn in readin...illegal input: check the following or preceding cards c--- L-point Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL)

Posted on : September 02, 2021 (Thu) 22:16:22

by Yauheni Talochka

Good day!

I tried to calculate the spectral function for GaAs like a example, but I have this problem.
I haven't found a description for a spc input file, and I don't know how one can describe a k-path.
My input file looks like

c----------------------GaAs----------------------------------
spc data/gaas
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.684 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
quit 8 100 0.035
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 2 1 0.0 2 31 90
49 10
As 1 1 0.0 2 33 100
Vc1 1 1 0.0 0 0 100
Vc2 1 1 0.0 0 0 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ga
0.25 0.25 0.25 As
0.5 0.5 0.5 Vc1
0.75 0.75 0.75 Vc2
c------------------------------------------------------------
c k-vectors
110
c--- W-point
1.000 0.500 0.000
c--- L-point
0.500 0.500 0.500
c--- Gamma point
0.000 0.000 0.000
c--- X-point
1.000 0.000 0.000
c--- W-point
1.000 0.500 0.000
c--- K-point
0.750 0.750 0.000

Could you help me to understand a mistake with the syntax?

Thank you!