The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

Hello,

You might have left the definition of the unit cell unchanged ?
(I am guessing ... the entire input file would be more helpful ...)
------------
#Definition of the unit cell
acell 3*10.18          # This is equivalent to   10.18 10.18 10.18
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5   
       0.5  0.5  0.0
------------

This is the parameter set for the primitive cell, 
not the conventional cell ... So the parameter "rprim"
should be "1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0" 
for the conventional cell; in this case, chkprim should be 0.
(Other parameters (nshiftk, shiftk,...) should be modified 
 also, but they will not stop your job ...)

Good continuation,
Masayoshi

From: ariesto@physik.rwth-aachen.de
Subject: [abinit-forum] change number of atom
Date: Thu, 04 Dec 2003 12:28:06 +0100
Message-ID: <1a43bd19f390.19f3901a43bd@post.rwth-aachen.de>

> Dear abinit user
> 
> as a new user ,I have a question which is probably very simple for you.
> I tried to modify t34.in (in tutorial).I only changed definition of atom.I 
> wrote complete   number atom and coordinat of atom silicon. why it can not 
> run?
> 
> natom 8
> typat 8*1    
> xred 
>      0.0 0.0 0.0
>      0.25 0.25 0.25
>      0.0 0.5 0.5
>      0.5 0.0 0.5
>      0.5 0.5 0.0
>      0.25 0.75 0.75
>      0.75 0.25 0.75
>      0.75 0.75 0.25