[Pw_forum] pw.x diagonalization (DSYGV*) failed

[Lorenzo Paulatto]

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

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Lorenzo Paulatto
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