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!

[Re:01] 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 03, 2021 (Fri) 18:06:46

by Hitoshi GOMI

Hello Yauheni Talochka,

I tried your input file.
And, I confirmed that the calculation completes correctly without any errors.
There is nothing wrong with your input file.

Are you using the latest version of AkaiKKR?
Do the go and dos calculations give you the correct results?

Hitoshi GOMI