[Pw_forum] output error

[Paolo Giannozzi]

Hi Sergei

> the code is not able to approach self-consistency and gets increasingly
> crazy in the diagonalization step.
> The default value of the mixing parameter mixing_beta=0.7 is probably
> too large. reduce it until you see that the estimated scf accuracy
> decreases as iterations proceeds.

this might be the problem, but the reason for self-consistency going
bananas might also be that the atomic positions you give as input 
are not what the code expects. The value of the energy at the first 
step of self-consistency:

>      total energy              =  1800.56572720 ryd

is very suspicious. Verify also the pseudopotential.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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