Problem in go

Posted on : May 09, 2018 (Wed) 15:59:43

by ali

Hello Dear Professor,
I want to calculate the energy of the GaAs, I use this input, but I have this message of error.
***err in rmesha...odd meshr =*****
c----------------------GaAs----------------------------------
go 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
update 4 50 0.035
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 1 1 0.0 2 31 100
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------------------------------------------------------------
Thank you for your help

[Re:01] Problem in go

Posted on : May 09, 2018 (Wed) 16:24:44

by Administrator

Dear Ali,

confirm the value of parameter "meshr" in the main program specx.f. The value of meshr is normally set meshr=400 (even number). If you changed it and it was odd number, you will have this error.

KKR administrators