[Re:06] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : December 09, 2014 (Tue) 20:58:14

by bibicha

hi Hitoshi,
thank you
the article is "two dimensional pentagonal crystals and possible spin-polarized Dirac dispersion relations" JOURNAL OF APPLIED PHYSICS 115, 113702 (2014), the article gives 5.32 as a value for the lattice constant why do you put 10.05?
i understood why there are just 6 coordinates but How did you calculate the coordinates??
there is a software which calculates the exact coordinates of the stucture from the parameter and the given angle in the article? I already have a lot of software such as xcrysden you must already have the input and whta im trying to do, for exemple the software "Diamand" ..... there is any software can just designed the structure from the parameter and the angles that are already given in the article ??
I have already done touring the code I have this error I have not Understood what it is?

nl cnf energy
-----------------------------------
1s 2.000 -175.6955
2s 2.000 -15.5141
2p 6.000 -11.6175
3s 2.000 -1.3486
3p 4.000 -0.6185



***wrn in mkemap...type not appears
type= 6
***err in potenv...type not found

sorry for the inconvenience and thank you for your help

Bibicha