Hi Derek,
I haven't tried with lam-mpi, but with intel mpi there are problems
if you link with a blacs compiled for mpi 1.2 while using mpi 2
(lam-mpi implements almost all of mpi 2). The problem is in one
of the include files of the c interface of blacs, so it can be really
difficult to detect
Hi Derek,
Did you try to use scalapack/blacs shipped with CMKL library?
sergey
Hi everyone,
Just a quick follow up on the NaN errors I have been running into with
Siesta 2.0. It looks like the error occurs in the cdiag subroutine
(cdiag.F) when pzheevd is called to solve the standard
Hi,
I would add the following option to what Marcos says:
You can start with a standard atom inp file. See the atom manual for
details. Then do an all electron calculation with atm. So you really want an
ae.inp kind of file.
Keep in mind, atm, unlike siesta, has a very *rigid* readout
| Error in Cholesky factorisation in rdiag
| Stopping Program from Node:0
|
| I don't know what is exactly the problem ?
A good chance that it is due to an error in input,
e.g. two atoms at the same place
Good luck,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873
Dear SIESTA users,
I'm a new user of SIESTA and I try to run some little input in order to learn
SIESTA.
I have a problem with a calculation of a phenol molecule.
Here is the end of my output :
outcell: Unit cell vectors (Ang):
11.6817490.000.00
Hi Bozidar,
That really depends on the kind of error you are obtaining on the reading
of the pesudo by siesta. There are several points in which your e-mail
provides incomplete information:
1) Have you downloaded the pseudopotential itself? If it's giving an
error, then it might be corrupted.
Dear Siesta users
I started calculation about Bismuth in Silicon. I downloaded
pseudopotential for Bi from the SIESTA webpage, but after siesta reads
input file, the calculation suddenly stops when the pseudopotentil for
Bi is being read.
I know that pseudopotential for Si is ok, because I did
7 matches
Mail list logo
