On Jan 5, 2012, at 22:00 , Payam Norouzzadeh wrote:
> I'm interested to know if QE can recognize the space groups of
> structures or not?
it recognizes the symmetry (if present) but it doesn't associate it to a
specific space group
> if no how the structural symmetries of crystals are kept du
s.
Please do share the files for BaTiO3 as well, if available.
Thanking you all,
Yours sincerely,
Suza
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On Fri, 2011-12-30 at 14:41 +0100, Suza W wrote:
> Since eigen displacements are more useful than phonon eigenvectors,
> it would be better if QE rather prints eigen-displacements
IIRC the phonon code, and all other auxiliary codes, always print
displacement patterns, not phonon eigenvectors
P.
ation process change the space group number?
Best regards,Payam Norouzzadeh
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Dear Gabriele,
Thank you for your answer.
I use version 4.2.1 and the input I used works for this version. For
the 4.3.2 vesion the input should be as you mentioned
tot_magnetization = some_number;. The results obtained with both
version are the same.
The output from 4.2.1 version has value of "c
On Jan 4, 2012, at 11:17 , Lorenzo Paulatto wrote:
> In principle, if you set ntyp=0, nat=0 and nelec>0
tot_charge: nelec is obsolete. The number of bands nbnd is also needed.
> and input_dft='whatever' the code will perform a calculation for a
> free electron
> gas in the unit cell you spec
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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