[Pw_forum] pw.x diagonalization (DSYGV*) failed
Carlo Nervi
carlo.nervi at unito.it
Thu Mar 11 19:39:16 CET 2010
Dear all,
I generated paw PP-US using ld1.x of QE412, following some examples
given by Lorenzo Paulatto in the paw directory.
A simple scf calculation run with the mpirun command exits with:
from pdpotrf : error # 82
problems computing cholesky decomposition
After reading the forum I followed the suggestion given by Paolo
Giannozzi and used "pw.x -ndiag 1" and the error is now:
from rdiaghg : error # 503
diagonalization (DSYGV*) failed
Anyone could give me a hint where I'm wrong?
Wrong Pseudopotentials?
I tried also to use the example given in
espresso-4.1.2/atomic_doc/paw_library/input/S.in
however, ld1.x exit with error
from new_paw_hamiltonian : error # 1
negative rho
Thank you,
Carlo
--
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Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855 - Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy
http://lem.ch.unito.it/
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