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

[Axel Kohlmeyer]

On Thu, 22 Jan 2009, Stefano Baroni wrote:

SB> PS: broadening is not the only way to obtain DOS's. In a periodic system the
SB> tetrahedron method does it better, but I am not sure that this method is
SB> used by pp.x in you case. In any event, google "tetrahedron" and "density of

for the sake of completeness:

what stefano describes here is implemented in dos.x and 
an example for using it can be found in examples/example08

cheers,
   axel.

SB> states" and get an idea of what the method is/does.




SB> 
SB> On Jan 22, 2009, at 4:40 AM, Axel Kohlmeyer wrote:
SB> 
SB> >On Thu, 22 Jan 2009, Weiguang Chen wrote:
SB> >
SB> > WC> Hi,
SB> > WC> Thanks for your respondence quickly.
SB> > WC> But there is no tag to set gaussian broadening in the input-file of
SB> > WC> pp.x .   Is this mean that I should set this value in scf calculation?
SB> >
SB> >where else?
SB> >
SB> > WC> In fact,  I have used gaussian broadening in scf calculation.
SB> > WC>
SB> > WC> I set the gaussian broadening in scf calculation as follows:
SB> > WC>                      occupations='smearing',
SB> > WC> smearing='gauss',
SB> > WC> degauss=0.01,
SB> >
SB> >please provide a complete script or set of inputs that
SB> >reproduces this behavior, without requiring access to
SB> >a supercomputer. perhaps then somebody can tell you
SB> >what went wrong.
SB> >
SB> >i just slapped together a stupid example and "it works for me(tm)"
SB> >
SB> >have you run some other calculation in between that
SB> >would modify the saved wavefunction?
SB> >
SB> >axel.
SB> >
SB> >
SB> > WC>
SB> > WC> Thanks
SB> > WC> Chen Weiguang
SB> > WC> On Thu, Jan 22, 2009 at 2:55 AM,  <giannozz at democritos.it> wrote:
SB> > WC> > Quoting Weiguang Chen <chenweiguang82 at gmail.com>:
SB> > WC> >
SB> > WC> > > I am a newbie about pwscf and i want to know what parameter should
SB> > WC> > > been modified. Could you tell me more detail why this problem
SB> > WC> > > happen?
SB> > WC> >
SB> > WC> > documentation in Doc/INPUT_PP.*
SB> > WC> >
SB> > WC> > Paolo
SB> > WC> >
SB> > WC> >
SB> > WC> > ----------------------------------------------------------------
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SB> > WC> >
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SB> > WC>
SB> > WC>
SB> > WC>
SB> > WC>
SB> >
SB> >-- 
SB> >=======================================================================
SB> >Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
SB> >  Center for Molecular Modeling   --   University of Pennsylvania
SB> >Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
SB> >tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
SB> >=======================================================================
SB> >If you make something idiot-proof, the universe creates a better idiot.
SB> >_______________________________________________
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SB> 
SB> ---
SB> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
SB> http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /
SB> stefanobaroni (skype)
SB> 
SB> La morale est une logique de l'action comme la logique est une morale de la
SB> pensée - Jean Piaget
SB> 
SB> Please, if possible, don't  send me MS Word or PowerPoint attachments
SB> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
SB> 
SB> 
SB> 
SB> 
SB> 
SB> 
SB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.