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[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Sudhir Kumar Pandey,

A rather common error  : in order to set up your input file, you interpreted acell as being the scaling factor of the conventional cell

vectors, while they are scaling factors for the primitive vectors defined by rprim (read the input variable documentation !).

So, your acell and rprim are wrong. 

In order to deal with body-centered tetragonal materials, in the present status of ABINIT, the best is to 

set acell to 3*1, and define your primitive vectors directly in rprim.

Good luck,

Xavier

On 22 Jan 2009, at 13:37, Sudhir Kumar Pandey wrote:

Dear All,

 

I am trying to calculate the electronic structute of Sr2CoO4 using abinit 5.6.4. The space group of the compound is I4/mmm (No-139). However, the output file of is showing  following mesaage

space group C2/m (# 12); Bravais mC (1-face-center monocl.)

 

I am attaching the input file for your perusal. The Wycoff positions are also given below 

Sr (4e) (0,0,z), (0,0,-z)  [z=0.3591]

Co (2a) (0,0,0) 

O1 (4c) (0,0.5,0), (0.5,0,0)

O2 (4e) (0,0,z), (0,0,-z)    [0.1596]

 

I would like to know the reason for this discrepancy.

 

Thanking you

 

Sudhir

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