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 -- ------------------------------------------------------ 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/