Hi Gleb,
I too used to get the same error when I was generating GGA pseudo for
gold atom and then figured out it was a formatting error.
For ex., this input will generate pseudopotential but siesta will spit
out the error
--------------------------------------
#
# Au
#
pg Au
tm2 2.50
Au pbr 0.0
12 4
6 0 1.00 0.00
6 1 0.00 0.00
5 2 10.00 0.00
5 3 0.00 0.00
2.28 2.28 1.48 1.48
#23456789012345678901234567890123456789012345678901234567890
------------------------------------
whereas this input will not (note: no line break between "valence"
occupations and their r_c's
--------------------------------------
#
# Au
#
pg Au
tm2 2.50
Au pbr 0.0
12 4
6 0 1.00 0.00
6 1 0.00 0.00
5 2 10.00 0.00
5 3 0.00 0.00
2.28 2.28 1.48 1.48
#23456789012345678901234567890123456789012345678901234567890
------------------------------------
Best,
Mohan
Caution: input files are strictly examples only! I myself have never
tested them.
Gleb Ganeline wrote:
Greetings, Siesta users!
Does anyone know how to deal with "You are using an old psedopotential
file. Siesta needs a newer version." error message? I am using
siesta-2.0.1 version and generated my pseudopotential files for Ge and
H using this version.
Thank you :)
--
Mohan P J
PhD Student
Department of Chemistry
University of Glasgow
Glasgow, UK
