[Wien] cucle 1 LAPW2 not finished

[Kevin Jorissen]

Hi Zahia,

The program writes a lot of output.  When something goes wrong, start by
looking at the last things it writes.  Does it crash in LAPW2 step?  What
is the error message?  Is there anything in the output of lapw2
(SrTiO2Ni.output2 or SrTiO2Ni.scf2) that looks interesting?  Are all the
input files there?

I tested your struct file on my computer and the SCF calculation converges
without errors.

Cheers,


Kevin Jorissen




On Wed, Oct 15, 2014 at 1:55 PM, Zahia Aboub <aboubz at yahoo.com> wrote:

> I use calcul simple for propreté structural at Ni doped SrTiO3,
> I used the structure to attached  and in initialisation utilise separation
> energie=-6,  Rmt*Kmax=7 and K
> piont =1, but at scf (cucle 1 LAPW2 not finished )please halps mi
>
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