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[Miguel Angel Salvado Sanchez <mass@sauron.quimica.uniovi.es>]

        Hello,

        I have located a bug in the subroutine symsgortho.f (v4.0.4).
        The lines about Fddd space group (case(70)) must be substituted by:

-------------------------------------------------------------------------
  case (70)             !Fddd
   symrel(:,:,3) = genmpm(:,:)
   symrel(:,:,4) = genpmm(:,:)
   symrel(:,:,5) = genmmm(:,:)
   symrel(:,:,6) = genppm(:,:)
   symrel(:,:,7) = genpmp(:,:)
   symrel(:,:,8) = genmpp(:,:)
   if (spgorig==1) then
    tnons(:,5)=(/0.25d0,0.25d0,0.25d0/)
    tnons(:,6)=(/0.25d0,0.25d0,0.25d0/)
    tnons(:,7)=(/0.25d0,0.25d0,0.25d0/)
    tnons(:,8)=(/0.25d0,0.25d0,0.25d0/)
   else
    tnons(:,2)=(/0.75d0,0.75d0,0.d0/)
    tnons(:,3)=(/0.75d0,0.d0,0.75d0/)
    tnons(:,4)=(/0.d0,0.75d0,0.75d0/)
    tnons(:,6)=(/0.25d0,0.25d0,0.d0/)
    tnons(:,7)=(/0.25d0,0.d0,0.25d0/)
    tnons(:,8)=(/0.d0,0.25d0,0.25d0/)
   endif
---------------------------------------------------------------------------

        I have test your input with spgorig 2 and it seems to work fine now.
        You can do the change yourself or wait for a version corrected.

        Miguel


Miguel Angel Salvadó Sánchez
Dpto. Química Física y Analítica
Universidad de Oviedo (Spain)
E-mail: mass@sauron.quimica.uniovi.es



-----Mensaje original-----
De: devidas@met.iitb.ac.in [mailto:devidas@met.iitb.ac.in]
Enviado el: miércoles, 22 de octubre de 2003 9:52
Para: forum@abinit.org
Asunto: [abinit-forum] Problem about Fddd Please help us


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