[Pw_forum] pw.x diagonalization (DSYGV*) failed
Carlo Nervi
carlo.nervi at unito.it
Fri Mar 12 10:50:43 CET 2010
Dear Lorenzo,
thank you for the suggestions.
Finally I decided to use your PP (I'm using C, H, N, O and S).
The generation of paw PP now apparently goes smoothly.
However, a simple scf calculation on my system (52 atoms in the cell)
cannot reach self-consistency: the energy continue to oscillate even
after 200 scf cycles... (I tried with a couple of ecutoff, i.e. 40).
Sorry to ask again... do you have any hints?
Should I roll back to non-paw PP (I was using rrkjus)?
Should I update to the latest CVS?
Thanks,
Carlo
Lorenzo Paulatto ha scritto:
> 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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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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