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

[Axel Kohlmeyer]

On Fri, 15 Apr 2005, Alcantara Ortigoza, Marisol wrote:

MAO> The directory files are being read from the right directory. I deleted
MAO> those PP files and got a new copy of these PP files from the pwscf web
MAO> page. Nothing changed, the same problem appears.
MAO> 
MAO> So, I tried a scf calculation for a simpler system (only one atom). 

do you get the same problem with the examples provided with the
espresso package? that would mean that your binaries are either
miscompiled or your machines has a problem or something not related
to the espresso software, that i cannot think of.

if they don't, please post an example input, so we can try
to locate the problem. error/typo in the input or a real bug.

regards,
	axel.

MAO> 
MAO> The WARNING "Warning: negative or imaginary starting charge" also
MAO> appeared there. 
MAO> 
MAO> In the first and second iteration it shows:
MAO> 
MAO>  "estimated scf accuracy    <*************** ryd"
MAO> 
MAO> But it could go on. Only after 50 iterations convergence was achieved.
MAO> 
MAO> Yet, the systems for which I need to do 'scf' calculation present these
MAO> convergence problems. It is clear that the PP files are not the problem.
MAO> So, please let me know what else you think could be the problem.
MAO> 
MAO> Thank you very much.
MAO> 
MAO> Marisol.
MAO> 
MAO>  
MAO> 
MAO> 
MAO> 
MAO> -----Original Message-----
MAO> From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
MAO> Behalf Of Paolo Giannozzi
MAO> Sent: Thursday, April 14, 2005 5:43 PM
MAO> To: pw_forum at pwscf.org
MAO> Subject: Re: [Pw_forum] Recurring problem when starting "from_scratch"
MAO> with pw.x
MAO> 
MAO> 
MAO> On Thursday 14 April 2005 16:33, Alcantara Ortigoza, Marisol wrote:
MAO> 
MAO> > I understand that the imaginary charge may be the problem but
MAO> > what is strange is that I have tried to run the calculation for over
MAO> > 30 times, starting "from_scratch" and getting the same warning
MAO> > and the same result. 
MAO> 
MAO> so don't insist: if it happens 30 times in a row, it is clearly
MAO> reproducible!
MAO> 
MAO> > And it is independent of the system. Do you know what could be causing
MAO> 
MAO> > that the starting charge, suddenly, is messed up every time for every 
MAO> > system?
MAO> 
MAO> messed up pseudopotential files?
MAO> 
MAO> > What could I do then?
MAO> 
MAO> submit a test job, with indication of where your PP files come from
MAO> 
MAO> P.
MAO> 
MAO> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.