Vedo che nessuno ti si ? filato...
In attesa della poppata (ma non ti ci abituare...:-)) ti segnalo che
xspectra.x fa assorbimento di raggi X (XAS, o XANES, o NEXAFS), ma non
diffrazione (XRD).
Ciao
G.
Quoting Tommy :
> Dear all QE user,
> I'd like to calculate the XRD spectra of a zirconia
Dear Prof. Paolo Giannozzi,
Thank you for the quick reply. The workaround of setting initial spin
polarization works.
It seems if we let the code self consistently to get the result that
BCC-Cu is nonmagnetic with a non zero starting_magnetization at the very
beginning, the final scf check w
s&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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It is actually a bug, during the check for the unlikely
but not impossible case of a structural optimization
where the magnetization is lost during the process,
leading to a final nonmagnetic ground state, in a
system whose final configuration is instead magnetic.
Workaround: restart from the
ersion 5.1 and 5.0.2. The results are all the same.
Thank you in advance.
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On Thu, 2014-06-26 at 16:05 -0800, flying_lw at yeah.net wrote:
> While you say the occupation numbers are not actually used, do you
> mean that they have no effect to the integrated electron phonon
> coupling coefficient? Or you mean the contribution from the k points
> that show "NAN" occupation
On Thu, 2014-06-26 at 18:48 -0700, weeliat wrote:
>
> phcg.x:69448 terminated with signal 11 at PC=4bf379 SP=7fffa63067a0.
> Backtrace:
> /home-research/espresso/bin/phcg.x(gradrho_+0x3c9)[0x4bf379]
> The scf calculation run well with no errors. I wonder if it is a PP
> problem or out of memory
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On Sun, 2014-06-29 at 10:56 +0600, Khalid Ibne Masood Khalid wrote:
> Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor."
restart from the last coordinates and cell (they are reprinted in a
format that can be directly used in input)
> I would like to men
Hello,
MAIN PROBLEM:
I want to use thermo_pw code but it does not allow to use of ibrav=0.
STORY:
The conventional cell of crystalline interested is monoclinic type with
Beta angle (ibrav=-12). In order to find primitive cell I used pymatgen
code and then aconvasp-online. The final cell is MCL
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