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[alexbh@universia.net.mx]

        Dear all:

        I am intersting on ideal strength in cystals, on <111> direction
and shear strength in bcc structure. Can you help me on the construction
of unit cells?

        Thanks in advance, 


------------------------------------
Alejandro Bautista
IFUAP
Universidad Autonoma de Puebla
Av. San Claudio y 18 Sur
CP 72570, Puebla, Pue., México
Tel. (22) 2 29 55 00 Ext. 2044
------------------------------------

----- Mensaje Original -----
De: Narayani Choudhury <n.choudhury@gl.ciw.edu>
Fecha: Saturday, February 21, 2004 3:59 pm
Asunto: [abinit-forum] [Fwd: Re: Pressure Convergence]

> 
> -------- Original Message --------
> Subject: Re: Pressure Convergence
> From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
> Date: Sat, February 21, 2004 10:49 am
> To: n.choudhury@gl.ciw.edu
> 
> Dear Narayani Choudhury,
> 
> Narayani Choudhury wrote:
> > Dear Xavier,
> >
> > I have used ABINIT for studies with P (both bulk and uniaxial).
> >
> > (i) Recently, at a conference I heard that
> > ABINIT does not incoporate finite basis set correction to the stress
> > tensor as for eg. in CASTEP.
> 
> This is wrong : as mentioned in the tutorial, and in the 
> description of
> the "optcell" variable,
> one can use a non-zero value of the input variable "ecutsm" (0.5 
> Ha is
> fine) to incorporate them.
> 
> One might, alternatively
> use the "dedlnn" input variable, but this correction is less automatic
> than the one provided by "optcell".
> 
> I realize that the description of the "ecutsm" input variable is
> somewhat obscure. This will be changed in the next release of ABINIT.
> 
> 
> > I find the stress tensor to be very sensitive to both ecut and k-pt
> > and its convergence is quite difficult. I recently had a problem in
> > agreement of ABINIT with calculations using PWSCF, but by increasing
> > the ecut  and k-pts, I could resolve that. Are there plans to put
> > these basis set corrections in?
> 
> 
> > Thanks in advance! I really like ABINIT and wish you every success,
> Thank you very much for the appreciation of the work !
> 
> Best regards,
> Xavier
> 
> > Narayani
> ------------------------------------------
> Narayani Choudhury
> Geophysical laboratory,
> Carnegie Institution of Washington,
> 5251, Broad Branch Road, N.W.,
> Washington D.C. 20015
> Phone: +1-202-478-8945
> email: n.choudhury@gl.ciw.edu
> 
> 
>