.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Hui Wang
School of physics, Fudan University, Shanghai, China
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On Sun, 2011-04-10 at 16:13 -0500, Laurence Marks wrote:
> Another quick one: line 1766 of install/configure.ac nulls out
> scalapack_libs and the lines below look like they are special tests,
> which seems to be inconsistent with line 150 and standard protocols of
> letting the user define input
On Tue, 2011-04-12 at 14:34 +0800, GAO Zhe wrote:
> from sym_rho_init_shell : error # 2
> lone vector
this is a consequence of non-local interactions between recent
changes to the way G-vectors are computed and the final scf step,
performed in variable-cell optimization only, wi
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0 0 0
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P.S.: I have not found this problem in both of QE 4.2 and 4.2.1, which was in
the same computer and software environment. What should I do to overcome this
problem?
Looking forward to your reply and help, thanks very much.
--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea
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On Tue, Apr 12, 2011 at 2:52 AM, Stefano de Gironcoli
wrote:
> change the format statements in electrons (label? 9060 and the like) and
> converge energy accordingly.
Is this true? This solution will give you number of digits but how
about the accuracy as Shyam asked? Due to the numerical error,
> hi, Paolo,
> Thank Matteo and you very much! Well, I got some similar reading
> error when I tried to do XSpectra calculation with my own input file.
> Could you please see the post
> http://www.democritos.it/pipermail/pw_forum/2011-April/020020.html
> for me (I apologize if you've alre
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It has been there for some time, didn't seem to have any relevant effect.
do you have evidence of the contrary?
stefano
On 04/11/2011 05:25 PM, Laurence Marks wrote:
> Thanks.
>
> Another question if I may. From the looks of PW/mix_rho.f90 you do not
> use the weights in the Johnson paper, just a
56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/%7Eemenendez
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rks
>>>>>> Department of Materials Science and Engineering
>>>>>> MSE Rm 2036 Cook Hall
>>>>>> 2220 N Campus Drive
>>>>>> Northwestern University
>>>>>> Evanston, IL 60208, USA
>>>>>> Tel: (847) 491-3996 Fax: (847) 491-7820
>>>>>> email: L-marks at northwestern dot edu
>>>>>> Web: www.numis.northwestern.edu
>>>>>> Chair, Commission on Electron Crystallography of IUCR
>>>>>> www.numis.northwestern.edu/
>>>>>> Research is to see what everybody else has seen, and to think what
>>>>>> nobody else has thought
>>>>>> Albert Szent-Gyorgi
>>>>>>
>>>>>
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