[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
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