Using AkaiKKR for the first time

Posted on : May 14, 2017 (Sun) 18:06:34

by mariam

Dear Professor,

I am using AkaiKKR for the first time, i have do the examples in the input file and it works.
Now i am trying to use AkaiKKR for LiFePO4 but i have this :

At line 177 of file source/readin.f
Fortran runtime error: Bad integer for item 1 in list input


My input file is:


go data/lifepo4
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
so 19.48 , 0.4543 , 0.5818, 90 , 90 , 90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 nrl mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 50 0.01
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 4 1 0.000 2 26 100
P 4 1 0.000 2 15 100
O 16 1 0.000 2 8 100
Li 3 1 0.000 2 3 100
c------------------------------------------------------------
c natm
30
c------------------------------------------------------------
c atmicx atmtyp
0.282201 , 0.25 , 0.97474 , Fe
0.0.094860 , 0.25 , 0.41822 , P
0.09695 , 0.25 , 0.74277 , O
0.45715 , 0.25 , 0.20605 , O
0.16556 , 0.04652 , 0.28486 , O
0 , 0 , 0 , Li
c------------------------------------------------------


Can you help me please?

Thank you