Dear siesta users;
I have a problem with generation of pseudopotential when van der Waals is
included.
I tried to check one of the examples - Argon.
The input file was as following:
*#
# Pseudopotential generation for Ar
# pg: simple generation -- Vdw functional
#
**pe Argon
tm2 3.0 # PS flavor, logder R
n=Ar c=vwr # Symbol, XC flavor,{ |r|s}
0.0 0.0 0.0 0.0 0.0 0.0
3 4 # norbs_core, norbs_valence
3 0 2.00 0.00 # 3s2
3 1 6.00 0.00 # 3p6
3 2 0.00 0.00 # 3d0
4 3 0.00 0.00 # 4f0
1.60 1.60 1.90 1.90 0.00 1.90
#
# Last line (above):
# rc(s) rc(p) rc(d) rc(f) rcore_flag rcore
#
#23456789012345678901234567890123456789012345678901234567890
*Then I typed :* sh ../../Utils/pg.sh Ar.vdw.inp*
and received:
*
../../Utils/pg.sh: line 44: 23001infringement** protection of memory $prog
cp: you cannot execute stat on `VPSOUT': there is no file or folder
cp: nie można wykonać stat na `VPSFMT': Nie ma takiego pliku ani katalogu
==> Output data in directory Ar.vdw
==> Pseudopotential in Ar.vdw.vps and Ar.vdw.psf (and maybe in Ar.vdw.xml)
*
Two files should have appeared: Ar.vdw.vps and Ar.vdw.psf, but I only got a
folder Ar.vdw.
The other examples of generation of pseudopotentials works correctly, only
when van der Waals is included I get a problem.
I used siesta-3.0b version (I downloaded siesta-trunk-301.tgz)
Many thanks in advance for your help.
Cheers;
Magda
