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I want good pseudopotential for Sn

From: Salima Saib <saibsalima@yahoo.fr>
To: forum@abinit.org
Subject: I want good pseudopotential for Sn
Date: Mon, 19 Nov 2007 15:03:53 +0100 (CET)
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hello
ScN crystallises in nacl structure, the file input is
included the problem that the pseudopotentials
included in abinit page give large lattice parameter
for the unit cell , the experimental one is 4.5
angstrom
the smallest parameter i got it using the
pseudopotentials of the abinit page, 50sn_pspnc for sn
and 7n_pspnc,and it 4.59 angstrom, and it is so large
the other pseudopotentials of the abinit page give
larger than this value
I ask if any body was working with this Sn
pseudopotential and find a better pseudopotential for
sn,please if is it possible to send me the file.
best regards
salima

optcell 1
ionmov 3
ntime 10
dilatmx 1.1
ecutsm 0.5

kptopt 1 # Option for the automatic
generation of k points, taking
# into account the symmetry
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt 8 8 8 #

getwfk -1
acell 3*8.5066
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ntypat 2 # There is only one type of atom
znucl 50 7
natom 2 #
typat 1 2
xred
0.0 0.0 0.0 #
1/2 1/2 1/2 #
ecut 80
nstep 20 # Maximal number of SCF cycles
toldfe 1.0d-6
diemac 14.0

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I want good pseudopotential for Sn, Salima Saib, 11/19/2007
- Re: [abinit-forum] I want good pseudopotential for Sn, Anglade Pierre-Matthieu, 11/19/2007