; Dept. of Physics
> > Michigan Technological University
> > 1400 Townsend Drive, Houghton
> > MI 49931, USA
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
--
Hui Wang
School of physics, Fudan University, Shanghai, China
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>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> With Best Regards,
>
>
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
>
>
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Hui Wang
School of physics, Fudan University, Shanghai, China
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On Thu, 2013-05-30 at 16:39 +0200, yelena wrote:
> ATOMIC_POSITIONS crystal
> C 0.00 0.00 0.00
> C 0.33 -0.3 0.00
> Li 0.66 0.33 0.00
all these atoms are in the same plane (xy). Is this what you want?
P.
--
Paolo Giannozzi, Dept. Chemistry&Physics&Envi
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On 05/30/2013 05:29 PM, xirainbow wrote:
> I changes the pseudopotential from "C.pw-mt_fhi.UPF" to
> "C.pz-hgh.UPF" and get the expected "Raman activity" for different
> ecutwfc. However, the results of "ecutwfc=110" are still higher than
> others.
>
Compare the output of pw.x at diffe
ETER card?
>>
>> Looking forward to your answers,
>>
>> Jelena Pesic
>> PhD Student,
>> Institute of Physics Belgrade, Serbia
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--
Mr. Filippo SPIGA, M.Sc.
http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga
?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
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aradise.? ~ David Hilbert
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On Wed, 2013-05-29 at 18:48 -0700, Yantao Wu wrote:
> But I have difficulty in the scf convergence
you haven't read the FAQ, have you?
P.
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
On Tue, 2013-05-21 at 21:34 -0400, Alexey Akimov wrote:
> when PW (with the input for nscf calculations for neutral system)
> tries to read the wavefunction/charge density for the charged system
> it crashes, because the expected charge is different from the one
> deduced from the wfc files
I am
> --
> With Best Regards,
>
>
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
>
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Hui Wang
School of physics, Fudan University, Shanghai, China
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