[Pw_forum] Recurring problem when starting "from_scratch" with pw.x

[Paolo Giannozzi]

On Wednesday 13 April 2005 19:40, Alcantara Ortigoza, Marisol wrote:

>      Initial potential from superposition of free atoms
>
>   Warning: negative or imaginary starting charge   -35.934602 0.000000  1

doesn't look good. If the starting charge is messed up, and maybe
starting wavefunctions as well (both are calculated from atomic
data contained in the pseudopotential file) the first diagonalization 
may have trouble in converging

Paolo

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