Dear Users,
I am using the pwscf package to calculate the Tc and phonon dispersion.
To analyse more details, I need some help.
Can any one give idea how to get phonon linewidth ?
I have done the superconducting transition temperature calculation and
from that I have got Tc and Wln (K) valu
aolo Giannozzi, IOM-Democritos and University of Udine, Italy
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Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (B?timent MXC)
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CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
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> Not sure what the problem with the "cube" file is.
> FFT arrays obey periodic boundary conditions: the
> index runs from 1 to nr, and f(nr+1) => f(1) . Is
> this the problem?
Yes this is the problem. In the cube file the last data point should be
the same like the first one (cell boundry), as
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, Monastir, Tunisia
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Dear Sakhraoui,
eg and t2g are the two groups of states that form when d states split
in a cubic crystal field. you can find this explained in many
condensed matter text books and even a more complete collection of
cases in chemistry text books where ligand field theory is
illustrated.
Matteo
O
On Feb 19, 2013, at 13:23 , Thomas Gruber wrote:
> I can note find the "voronoy.f90".
it is present only in older versions
> When using nx,ny,nz for a plane oder orthorhombic box,
> is it also an interpolation in real space?
no, it is done in G-space and takes approximately forever.
>
P.
--
123
Si 0.623 0.123 0.623
Si 0.123 0.623 0.623
K_POINTS {automatic}
1 1 1 0 0 0
Thanks in advance
Devan
PhD student
UMD
College Park
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,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
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