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

[Carlo Nervi]

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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