[Pw_forum] error in the phonon calculation! (the 19th phonon problem)

[xu yuehua]

hi all :
i face a problem during calculation phonon at G point process. the
error  is following :

  Representation # 19 mode #  19
 Self-consistent Calculation
  iter #   1 total cpu time :  3876.6 secs   av.it.:   3.9
  thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.412E-07
  iter #   2 total cpu time :  3896.1 secs   av.it.:  10.3
  thresh= 0.203E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.891E-09
  iter #   3 total cpu time :  3918.1 secs   av.it.:  12.9
  thresh= 0.298E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-08
  iter #   4 total cpu time :  3939.5 secs   av.it.:  11.9
  thresh= 0.394E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.415E-11
 kpoint   7 ibnd  17 solve_linter: root not converged  NaN
 %%
 from broyden : error # 3
 factorization
 %%
 stopping ...
 %%
 from broyden : error # 3
 factorization
 %%
 stopping ...
 %%
 from broyden : error # 3
 factorization
 %%
 stopping ...
the error is in the 19th phonon calculation ,before is OK.
SO i do not know what happened. i need your help.

-- 
Xu Yuehua
physics Department of Nanjing university
China
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[Pw_forum] Effective Charges and US-PP

[Paolo Giannozzi]

On Friday 19 December 2008 01:08, Adam Jacobsson wrote:

> Is that a coincidence given the information from
> http://www.pwscf.org/pseudo.html?

since some time the contents of www.pwscf.org is no
longer updated, only www.quantum-espresso.org is updated.
Sorry about that, sooner or later this will be fixed for good.

Paolo
-- 
Paolo Giannozzi, Democritos and Udine University

[Pw_forum] Effective Charges and US-PP

[Adam Jacobsson]

Hi,
 
Thanks to Stefano and Eyvaz for clarifying the status of the code! 
 
God Jul!
Adam> Date: Fri, 19 Dec 2008 15:47:12 +0100> From: degironc at sissa.it> To: 
pw_forum at pwscf.org> Subject: Re: [Pw_forum] Effective Charges and US-PP> > 
Dear Adam Jacobsson,> in fact, effectve charges with USPP are implemented in 
the QE.> stefano de Gironcoli> > Adam Jacobsson wrote:> > Hi everyone!> >> > 
I'm doing some phonon calculations with espresso right now. The > > available 
pseudo potentials for the atoms in the material I'm > > interested in are of 
the US kind so I was thinking about how to get > > the correct LO/TO splitting. 
As a test I run a calculation with > > .epsil. true for BaTiO3 using US PP and 
got a quite good agreement for > > the effective charges with the litterature 
(Zhong, King-Smith and > > Vanderbilt 1993) .> >> > Is that a coincidence given 
the information from > > http://www.pwscf.org/pseudo.html?> >> > Best,> > Adam 
Jacobsson,> > Diploma student> > The theoretical magnetism group> > Uppsala 
University> >> >> >> > 
> > 
Best?ll bl?ck f?re 19 f?r leverans n?sta vardag inkClub > > 
<http://www.inkclub.com/msn8>> > 
> >> > 
___> > Pw_forum mailing list> > 
Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum> > 
> > ___> Pw_forum mailing list> 
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[Pw_forum] Effective Charges and US-PP

[Stefano de Gironcoli]

Dear Adam Jacobsson,
  in fact,  effectve charges with USPP are implemented in the QE.
  stefano de Gironcoli

Adam Jacobsson wrote:
> Hi everyone!
>
> I'm doing some phonon calculations with espresso right now. The 
> available pseudo potentials for the atoms in the material I'm 
> interested in are of the US kind so I was thinking about how to get 
> the correct LO/TO splitting. As a test I run a calculation with 
> .epsil. true for BaTiO3 using US PP and got a quite good agreement for 
> the effective charges with the litterature (Zhong, King-Smith and 
> Vanderbilt 1993) .
>
> Is that a coincidence given the information from 
> http://www.pwscf.org/pseudo.html?
>
> Best,
> Adam Jacobsson,
> Diploma student
> The theoretical magnetism group
> Uppsala University
>
>
>
> 
> Best?ll bl?ck f?re 19 f?r leverans n?sta vardag inkClub 
> 
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

[Pw_forum] calculation about isotope substitution

[li niu]

Dear Stefano de Gironcoli and L.F.Huang,

  Thank you so much for your help and quick reply. I understand your mean and I 
will do it right now. Thanks again for your kind help.

Wishing you a sparkling Christmas and bright happy New Year!

Best Regards,

Li Niu
Ph.D. Candidate,
Center for Composite Materials,
Harbin Institute of Technology,
Harbin, Heilongjiang, 150080, China



  ___ 
  ? 
http://card.mail.cn.yahoo.com/

[Pw_forum] Effective Charges and US-PP

[Adam Jacobsson]

Hi everyone!

I'm doing some phonon calculations with espresso right now. The available 
pseudo potentials for the atoms in the material I'm interested in are of the US 
kind so I was thinking about how to get the correct LO/TO splitting. As a test 
I run a calculation with .epsil. true for BaTiO3 using US PP and got a quite 
good agreement for the effective charges with the litterature (Zhong, 
King-Smith and Vanderbilt 1993) .

Is that a coincidence given the information from 
http://www.pwscf.org/pseudo.html?

Best,
Adam Jacobsson,
Diploma student
The theoretical magnetism group
Uppsala University



_
Var sommaren f?r kort? H?r hittar du solen!
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