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

[Alcantara Ortigoza, Marisol]

The directory files are being read from the right directory. I deleted
those PP files and got a new copy of these PP files from the pwscf web
page. Nothing changed, the same problem appears.

So, I tried a scf calculation for a simpler system (only one atom). 

The WARNING "Warning: negative or imaginary starting charge" also
appeared there. 

In the first and second iteration it shows:

 "estimated scf accuracy    <*************** ryd"

But it could go on. Only after 50 iterations convergence was achieved.

Yet, the systems for which I need to do 'scf' calculation present these
convergence problems. It is clear that the PP files are not the problem.
So, please let me know what else you think could be the problem.

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 5:43 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Recurring problem when starting "from_scratch"
with pw.x


On Thursday 14 April 2005 16:33, Alcantara Ortigoza, Marisol wrote:

> 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. 

so don't insist: if it happens 30 times in a row, it is clearly
reproducible!

> 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?

messed up pseudopotential files?

> What could I do then?

submit a test job, with indication of where your PP files come from

P.

-- 
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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