[Re:05] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 26, 2014 (Wed) 20:09:10

by Hitoshi GOMI

Hi Bibicha,

Now I understood the crystal structure of two-dimensional pentagonal Fe2S. The structure is illustrated in Tang et al. (2014, Journal of applied physics), right?

But, I have never tried to calculate 2d crystals...

As far as I know, AkaiKKR is assuming the periodic boundary condition. Thus, it can not treat single 2D-crystal layer. Instead, the following input file describes periodically-repeated layers. I hope it will help you, but not certain. If you will use this, you would have to do more improvement...

go data/fe2s
sc 10.05, , , , , ,
0.001 2.5 nrl mjw mag init
update 5 200 0.02
6
FeA 1 0 0 2 26 100
FeB 1 0 0 2 26 100
FeC 1 0 0 2 26 100
FeD 1 0 0 2 26 100
SI 1 0 0 2 16 100
SJ 1 0 0 2 16 100
6
0.3531x 0.6448y 0.0000z FeA
0.6483x 0.3525y 0.0000z FeB
0.1475x 0.1475y 0.0000z FeC
0.8525x 0.8525y 0.0000z FeD
0.0000x 0.5000y 0.0000z SI
0.5000x 0.0000y 0.0000z SJ

Hitoshi