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)
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
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
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
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
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
Dear Sir,
I have computed the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that calculation i
construct the case.struct file and after initialization i make a supercell
(2 2 2) and create a displacement then it change change the space
Dear Sir,
I have computed the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that calculation i
construct the case.struct file and after initialization i make a supercell
(2 2 2) and create a displacement then it change change the space
Dear gavin,
I have modified the .bashrc file, which i am attaching through this mail
and also the some one image file which contains the file inside the python
folder.
please find the attached files and give your suggestions..
bashrc
Description: Binary data
Dear WIEN2k community,
I am trying to use PHONOPY to calculate phonon dispersion curves for InP
in the zincblend phase as a test. I used an optimized structural parameter
to build a 3x3x3 supercell using the supercell utility program. After
that, PHONOPY built two other supercells displacing
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