Dear Colleagues:
I tried to compile espresso-3.0 with PGI compilor 5.1 under RedHatWS-4.0 ,and
the CPUs are AMD operon 248.
When i ran the shell command ./configure within ~/espresso-3.0/, and it gave
information below:
The following libraries have been found:
BLAS_LIBS=-lblas
LAPACK_LIBS
Thank you Stefano for your prompt advise.
I repeated the CP minimization commenting qcutz=150., q2sigma=2.0, ecfixed=24.0.
I read that default value is ecfixed=40, which is larger than my cutoff for the
wavefunction, then I guess that this does not affect the calculation. There is
no much differe
Now it works. Thanks!
On 2/16/06, Andrea Dal Corso wrote:
> On Wed, 2006-02-15 at 19:17 +0100, Lucas Fernandez Seivane wrote:
> > Hi to all
> >
> > I am trying to relax a system of 2 atoms, but each time I do it I get
> > IOS = 39
> >
> > 2
> >
> > %
dear all,
I will very appreciate the one who help me about following question,
the ph.x is not convergence when I calculate the second order response.
the message is like this:
Computing Second order response
kpoint 4 ibnd 41 pcgreen: root not converged 0.274E+01
kpoint 4 ib
On Wed, 2006-02-15 at 19:17 +0100, Lucas Fernandez Seivane wrote:
> Hi to all
>
> I am trying to relax a system of 2 atoms, but each time I do it I get
> IOS = 39
>
> 2
>
> %%
> from davcio : error #10
>
Dear all,
I also think that it is probably a typo. I corrected it in the CVS
version.
stefano
Matteo Cococcioni wrote:
> Dear Huiqun,
>
> I think you are right: the number of d electrons for Co should be set
> to 7, not 9. Unless this was changed for some particular reason (that
> I don
