On Tuesday 11 July 2006 04:29, Sigifredo Sanchez-Carrera wrote:
> I compiled espresso-3.1 using an intel fortran compiler (IFC) on a
> machine that has intel xeon processors. I had no problem with pw.x
> using MPI for parallel use, but whe I try to use the ph.x program
> after a few seconds the
On Tuesday 11 July 2006 10:59, Ezad Shojaee wrote:
> i have made a phonon calculation with a small grid (221) [...]
> when i want to calculate the IFC's in the real space with q2r.x ,
> there is no dielectric tensor
this is normal, if you do not explicitly require its calculation
by ph.x (epsi
On Wednesday 12 July 2006 09:00, Alain Allouche wrote:
> Running PROJWFC I often get the message:
> from davcio : error #10
> i/o error in davcio
> although the pw.x step worked allright, what is the problem ?
it depends. The above error means that the code could not read
s
Dear PWSCF users and developers:
In running post-processing pp.x, I got an error message "from
local_dos : error # 1
k must be zero" when calculating |psi|^2 for a non-zero K point.
I've searched the code "local_dos.F90" and find that the non-zero K
point does not seem to be a
Hello all.
Thank you in advance for your time.
I have been trying to get a C or Si (111) 2x1 surface to work in cp
for some time. I am using a small cluster, Intel processors (Itanium
32bit I think), IFC 9.0 with MKL. The version of cp.x I am working
with is from ESPRESSO 3.1.1, although I have h
Dear all,
Running PROJWFC I often get the message:
%%
from davcio : error #10
i/o error in davcio
%%
although the
your scf convergence threshold (10^-4) looks very lousy to me.
In particular it's larger than the required energy convergence
in the bfgs relaxation (10^-5) !!
Lousy self consitency affects the quality of the computed forces ...
indeed the "scf correction" is larger that the force itself.
stefan
