The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <masayoshi.mikami@gmail.com>]

Dear Rick,

There are several errors in the input. I have corrected it, as shown below.
(Other parameters may be tuned... but they are not the problems here.) You
might want to check test cases using "spgroup" "natrd" in ~ABINIT/tests/*. 

Good continuation,
Masayoshi

# CIF block 9011998 converted by cif2abin.py
ixc         11
ecut        8.0
toldfe      1.0d-6
diemac      12.0

acell       5.430941 5.430941 5.430941 angstrom # default (a.u.), not 
angstrom 

angdeg      90 90 90
spgroup     227
brvltt      -1 

kptopt      1
ngkpt       3 3 3

ntypat      1
znucl       14
#natom   1  (2 atoms in the primitive unit cell )
natom    2
typat       1
natrd       1  # to be added 
xred
0.00000 0.00000 0.00000