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

[Alcantara Ortigoza, Marisol]

Dear Paolo,

Thank you very much for replying. 

I understand that the imaginary charge may be the problem but what is strange is that I have tried to run the calculation for over 30 times, starting "from_scratch" and getting the same warning and the same result. And it is independent of the system. Do you know what could be causing that the starting charge, suddenly, is messed up every time for every system?, What could I do then?

Thank you very much.

Marisol.   

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf Of Paolo Giannozzi
Sent: Thursday, April 14, 2005 4:29 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Recurring problem when starting "from_scratch" with pw.x


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

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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