-
IUPAC regularly update the masses of the elements based on the precision with which isotope masses and their abundance can be measured. Recently, ase adopted the most recent published values, and for …
tdaff updated
7 years ago
-
Dear Atz Togo,
I installed phono3py successfully and tried the example/Si-PBE (in the exaples folder). I obtained the FORCES_FC3 file also successfully. In the next step however (for the calculatio…
-
Originally reported by: **Andrea Cepellotti (Bitbucket: [acepellotti](https://bitbucket.org/acepellotti), GitHub: [cepellotti](https://github.com/cepellotti))**
--------------------------------------…
-
@venkatkapil24 : It seems that dynmatrix is the up-to-date, working, and more complete version of the phonons branch. Is that true? And can the phonons branch then be deleted? If so please give an ok …
-
After comparing Daniele Dragoni's commandline for phonons with mine, it seemed like the behaviour `phonon_supercell` is causing issues. Running the following with recent versions of quippy gives nonze…
tdaff updated
8 years ago
-
See ~linjiao/research/Si/100cube for a prototype
-
Explain how to set up PYTHONPATH for ascii_phonons library.
-
My version of default values
``` ini
;; Probability
[probability]
output = data/prob.dat
probability_error = 1e-5 ; relative error
energy_samples = 20
threads = 1
;; Current…
-
Very minor nitpick, but the example command:
`python blend_ascii.py /path/to/my/phonons.ascii -m 1 --gif -o pretty`
Doesn't produce anything and gives no warnings if Imagemagick isn't installed.
-
This seems like a good opportunity to learn the Sphinx/Readthedocs workflow