The ABINIT Users Mailing List ( CLOSED )

["Rick Muller" <rmuller@sandia.gov>]

On Wednesday, June 9, 2004, at 11:12  PM, Xavier Gonze wrote:

Xavier,

Thanks for the reply. I'm really having fun playing around with 
everything that's in abinit now. You and the other developers have put 
together a really remarkable program.

> If you are not using "npwXXX", you should send us an example input 
> file ...

I'm not using npwXXX. Here's my input file. I'm sure I'm doing many 
things incorrectly, and I apologize if my mistakes are documented 
elsewhere.

# H4 molecule in Hexagonal symmetry:

acell 5.500000 5.500000 8.626200
angdeg 90 90 60

ecut 10

ixc 11  # PBE

#ionmov 2  # Optimize the ion positions

ntypat 1
znucl 1

natom 4
typat 1 1 1 1

xred   0.0 0.0  0.0
       0.0 0.0  0.162600
       0.333333333333 0.33333333333  0.5
       0.333333333333 0.33333333333  0.662600

kptopt 1
ngkpt  4 4 3

nstep  10
toldfe 1.0d-6
diemac 1.0
diemix 0.5

nsym 1   # No symmetry
###################################
# Here are the additional lines required to do the GW correction
ndtset 3

nbandkss1  -1
nband1      4

optdriver2 3
getkss2    -1
nband2      20
ecutwfn2    20
ecuteps2    30
ppmfrq2     12.833 eV

optdriver3  4
getkss3     -2
#geteps3     -1
getscr3     -1
nband3      80
ecutwfn3    20
ecutsigx3    20
bdgw3       2 3