Additionally I would suggest having a look at an introduction into
phonons and phonontheory, which is eg available by A. Togo:
http://icms3.weebly.com/uploads/3/5/9/0/3590130/version2.pdf
In this slides both phonon theory and the workflow of phonopy (including
the creation of the supercells) are
I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m
space group whose atomic position are
A (0.25 0.25 0.25)
B (0 0 0.5)
B' (0 0 0)
O (0 0 0.2376)
when i create the super cell and make the displacement on that atom
then it gives like this
Number of non-equivalent atoms in BP
Dear Wien2k Users,
I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m space
group whose atomic position are
A (0.25 0.25 0.25)
B (0 0 0.5)
B' (0 0 0)
O (0 0 0.2376)
when i create the super cell and make the displacement on that atom then it
gives like this
Number of non-equival
Take NaCl for example.
Its cubic unit cell (alpha = beta = gamma = 90 deg) has space group 225,
a lattice constant (a = b = c) of about 5.6 ang, and two nonequivalent
positions (Cl: 0, 0, 0; Na: 0.5, 0.5, 0.5) [
http://www.ilpi.com/inorganic/structures/nacl/ ].
First, do it the wrong way usi
Dear Gavin,
Are you sure that after changing the space group of material it will not
effect the phonon calculation.
because after changing the space group of crystal structure all the atom
position changes and calculate forces on that atoms will not be same as the
previous one space group.
I have v
initially my space group is Fm3m => Phonopy needs case.struct with P
lattice to work correctly [1, 2].
[1] https://sourceforge.net/p/phonopy/mailman/message/25001819/
[2] http://atztogo.github.io/phonopy/wien2k.html
On 4/27/2016 2:59 AM, Rajneesh Chaurasiya wrote:
Dear Sir,
I have computed t
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