[Re:07] i got this error (rr in genrpt...nrpt too large) how can i fix it ?

Posted on : December 17, 2014 (Wed) 00:56:15

by Hitoshi GOMI

Hi Bibicha,

> why do you put 10.05?

The lattice parameter should be given in the atomic units (1 bohr = 0.529 Angstrom).
5.32 / 0.529 = 10.05671

> i understood why there are just 6 coordinates but How did you calculate the coordinates??

I used your value, i.e., 0.3531 = 1.8783 / 5.32, 0.6483 = 3.4490 / 5.32, and ...

> Is there any software, which calculates the exact coordinates of the stucture from the parameter and the given angle in the article?

I do not know.
I have not calculated the crystal with complicated structure.

> I have this error I have not Understood what it is?
For example, in the following wrong input file, Cu2 "type" is defined, but not appears in any "position". You can find the correct input file for cu in the in directory of your system.

go data/cu
fcc 6.76 1.0 1.0, , , ,
0.001 1.0 sra gga91 nmag 2nd
update 4 40 0.02
2
Cu1 1 0 0 3 29 100
Cu2 1 0 0 3 29 100
1
0.00000 0.00000 0.00000 Cu1

Hitoshi