[Pw_forum] error got by using program pp.x to deal with the input file

[Axel Kohlmeyer]

On Thu, 22 Jan 2009, Weiguang Chen wrote:

WC> Hi,
WC> Thanks for your respondence quickly.
WC> But there is no tag to set gaussian broadening in the input-file of
WC> pp.x .   Is this mean that I should set this value in scf calculation?

where else?

WC> In fact,  I have used gaussian broadening in scf calculation.
WC> 
WC> I set the gaussian broadening in scf calculation as follows:
WC>                      occupations='smearing',
WC> smearing='gauss',
WC> degauss=0.01,

please provide a complete script or set of inputs that 
reproduces this behavior, without requiring access to
a supercomputer. perhaps then somebody can tell you
what went wrong.

i just slapped together a stupid example and "it works for me(tm)"

have you run some other calculation in between that 
would modify the saved wavefunction?

axel.


WC> 
WC> Thanks
WC> Chen Weiguang
WC> On Thu, Jan 22, 2009 at 2:55 AM,  <giannozz at democritos.it> wrote:
WC> > Quoting Weiguang Chen <chenweiguang82 at gmail.com>:
WC> >
WC> >> I am a newbie about pwscf and i want to know what parameter should
WC> >> been modified. Could you tell me more detail why this problem happen?
WC> >
WC> > documentation in Doc/INPUT_PP.*
WC> >
WC> > Paolo
WC> >
WC> >
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WC> >
WC> 
WC> 
WC> 
WC> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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