Band structure

Posted on : January 26, 2016 (Tue) 00:27:00

by Goumrhar Faycal

Dear,

I want to calculate the band structure with the code Akai-kkr, but when i use the spc in the input of GaAs i meet this problem, who says that :

" At line 377 of file source/spain.f
Fortran runtime error : Bad value during floating point read".

i don't know what can i do with it?

Thanks for helping.
Sincerly yours.

Goumrhar Faycal
Laboratory of the high energy, Simulation and Modelisation
of University Mohamed V
Faculty of science of Rabat, Morocco

[Re:01] Band structure

Posted on : January 26, 2016 (Tue) 14:59:54

by Hitoshi

Hello Goumrhar Faycal,

Please show me your input file for spc calculation.

Hitoshi

[Re:02] Band structure

Posted on : January 27, 2016 (Wed) 06:05:32

by Goumrhar Faycal

Hello Hitoshi, thanks for your help.


spc GaAs fcc 10.685,,,,,,
0.001 1.5 nrl mjw mag 2nd
update 2 300 0.024

4
Ga 1 1 0 2 31 100
As 1 1 0 2 33 100
Vc1 1 1 0 0 0 100
Vc2 1 1 0 0 0 100

4
0.0 0.0 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 kvector
0.0.0.0.0.0


Goumrhar Faycal

[Re:03] Band structure

Posted on : January 27, 2016 (Wed) 10:19:47

by Hitoshi

Hello Goumrhar Faycal,

"Dot" is not a separator for AkaiKKR, you should use "comma" or "space".
Therefore, k-vector should be given as follows:

c kvector
0.0,0.0,0.0

or

c kvector
0.0 0.0 0.0






By the way, I guess you are using the second latest (May 22, 2015) or older version.
Actually, spc mode is improved in the latest (August 26, 2015) version.
So, if you do not mind, please upgrade and follow the instruction written in the ReleaseNoteV009c.

Hitoshi