The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hello, ("Na-ma-steh")

Although I noticed that the option "spgorig 2" was missing
in the original input (and no chkprim needed), it did not solve the  
problem.
(For the detail of "spgorig" and the other spg* options, kindly see
 http://www.abinit.org/ABINIT/Infos_v4.1/vargeo.htm#spgorig
 http://www.abinit.org/ABINIT/Infos_v4.1/spacegrouphelpfile.htm
 and the links therein (specifically, "content"),
 http://www.abinit.org/ABINIT/Infos_v4.1/spgrdescription.htm )

WhenI added  "spgorig 2", I got the message :
-----
 operat : ERROR -
  The number of atoms obtained from symmetries,  76
  is greater than the input number of atoms, natom=     56
  This is not allowed.
  Action : modify natom or the symmetry data in the input file.
-----

What is going on ?!
Although the problem is not solved (less time to look into now...),
how about the assignment of all the atoms (without spg*, natrd, brvlatt  
....) ?
Just for check of the geometry, could you see
if the xred data given below is all right  for the Na2SO4 ?
I just made a full internal coordinates of the atoms therein
with a graphic interface ("Cerius2").
(NB: This "xred" would need one more option " chkprim 0",
 so the primitive cell should be smaller ...)

If I would misunderstand anything, I would appreciate the corrections.

Regards,
Masayoshi
----- (Na2SO4 internal coordinates) -----
typat 16*1 8*2 32*3  # 16 Na, 8 S, 32 O
xred
    0.12500    0.12500    0.44000
    0.62500    0.62500    0.44000
    0.62500    0.12500    0.31000
    0.12500    0.62500    0.31000
    0.87500    0.87500    0.56000
    0.37500    0.37500    0.56000
    0.37500    0.87500    0.69000
    0.87500    0.37500    0.69000
    0.12500    0.62500    0.94000
    0.62500    0.12500    0.94000
    0.62500    0.62500    0.81000
    0.12500    0.12500    0.81000
    0.87500    0.37500    0.06000
    0.37500    0.87500    0.06000
    0.37500    0.37500    0.19000
    0.87500    0.87500    0.19000
    0.12500    0.12500    0.12500
    0.62500    0.62500    0.12500
    0.62500    0.12500    0.62500
    0.12500    0.62500    0.62500
    0.87500    0.87500    0.87500
    0.37500    0.37500    0.87500
    0.37500    0.87500    0.37500
    0.87500    0.37500    0.37500
    0.98100    0.05700    0.20000
    0.76900    0.69300    0.20000
    0.76900    0.05700    0.55000
    0.98100    0.69300    0.55000
    0.01900    0.94300    0.80000
    0.23100    0.30700    0.80000
    0.23100    0.94300    0.45000
    0.01900    0.30700    0.45000
    0.98100    0.55700    0.70000
    0.76900    0.19300    0.70000
    0.76900    0.55700    0.05000
    0.98100    0.19300    0.05000
    0.01900    0.44300    0.30000
    0.23100    0.80700    0.30000
    0.23100    0.44300    0.95000
    0.01900    0.80700    0.95000
    0.48100    0.05700    0.70000
    0.26900    0.69300    0.70000
    0.26900    0.05700    0.05000
    0.48100    0.69300    0.05000
    0.51900    0.94300    0.30000
    0.73100    0.30700    0.30000
    0.73100    0.94300    0.95000
    0.51900    0.30700    0.95000
    0.48100    0.55700    0.20000
    0.26900    0.19300    0.20000
    0.26900    0.55700    0.55000
    0.48100    0.19300    0.55000
    0.51900    0.44300    0.80000
    0.73100    0.80700    0.80000
    0.73100    0.44300    0.45000
    0.51900    0.80700    0.45000
----- (end of Na2SO4 internal coordinates) -----

On 2003.10.22, at 16:51 Asia/Tokyo, devidas@met.iitb.ac.in wrote:

> 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