[Re:04] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : November 26, 2014 (Wed) 02:52:26

by bibicha

hi Hitoshi

the structure is a two-dimensional pentagonal crystal (pentagon Fe2S), and "square" means a cubic lattice sorry for my english.

I calculated the coordinates in angstrom I have converted them to crystal?

In the article on which I work I have the distance and angle between Atoms I based on this data to calculated the coordinates I dont know if there is a another method to do this calculation.

thanks for your help

Bibicha