Hi Ma Xiao,
Mind the spacing. You can take a pseudo file from the examples directory and
replace the numbers and labels you want. That way you ensure having a *format*
the ATOM program will understand: ATOM does not have the FDF features that
SIESTA has, so you have to not add a single more nor a single less space in the
inp file.
Now, if you are certain you are complying with the proper format of the inp
file, get into the directory pg.sh has generated for you, and look inside the
OUT file in there. That file will provide you with more info on where the
problem is coming from.
Best regards.
-Salvador.
----- Original Message -----
From: max...@umich.edu
To: siesta-l@uam.es
Sent: Wednesday, February 24, 2010 5:24:25 PM GMT -05:00 US/Canada Eastern
Subject: [SIESTA-L] Error for pseudopotential generation
Hi, all:
When I run the program to get the pseudopotential of Au atom, I found
the error below.
cp: cannot stat `VPSOUT': No such file or directory
cp: cannot stat `VPSFMT': No such file or directory
==> Output data in directory Au.tm2
==> Pseudopotential in Au.tm2.vps and Au.tm2.psf (and maybe in
Au.tm2.xml)
I cannot find the files of Au.tm2.vps and Au.tm2.psf. Here's my input
file. Does anyone know the reason?
#
# Au pseudopotential generation
#
pg gold
tm2 1.44
n=Au c=ca
0.0 0.0 0.0 0.0 0.0 0.0
12 4
5 2 10.00 0.00
5 3 0.00 0.00
6 0 1.00 0.00
6 1 0.00 0.00
2.59 2.59 2.59 2.71 0.0 0.0
#23456789012345678901234567890123456789012345678901234567890
