The ABINIT Users Mailing List ( CLOSED )

[devidas@met.iitb.ac.in]

Dear friends

We are new user of ABINIT.
To acquaint with code we are trying few well reported systems, we are facing 
one problem with Na2SO4(Fddd)
There are 8 formula units of Na2SO4 in Fddd and total 56 atoms.
fractional coordinates and site are as follows reported by Nord et al)

Na2SO4
Space group Fddd(70)origin choice-2 

S (8a)  1/8, 1/8, 1/8
Na (16g)1/8 , 1/8 , z=0.44
O 32(h) x=-0.019,y=0.057,z=0.2

But it lead to error in log file that, there are 96 atoms in unit cell, and 
stops there. 


The input file is as follows
------------------------------------------------------------------------
natom 56
natrd 3
ntypat 3
typat 1 2 3
brvlatt 3
acell 11.07 23.24 18.55
angdeg 90 90 90
chkprim 0
znucl 11 16 8
xred 
1/8 1/8 0.44
1/8 1/8 1/8
-0.019 0.057 0.2
ecut 20
spgroup 70
toldfe 1.0d-6
dimac 1.0
diemix 0.5
-----------------------------------------------------------------------------
Actual number of atom in unit cell is 56, but prog. is calculating 96 
atoms(mostly by considering the 32h site for all atoms even if Na and S are 
on special position.) but we could not workout this problem. 
Please help us to workout this error.

with regards
Santosh & Devidas