Replying to message "[Pw_forum] pw.x diagonalization (DSYGV*) failed" from Carlo Nervi (11/03/10): > Anyone could give me a hint where I'm wrong? > Wrong Pseudopotentials?
Probably, I would bet you have ghost states. > 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 Remove the input parameter rmatch_augfun and it will work (already fixed in CVS). cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
