Search found 6 matches

by jackbaker
Fri Feb 19, 2021 4:59 am
Forum: Response calculations
Topic: Calculation of dynamical matrix from single q-point after mrgddb
Replies: 0
Views: 838

Calculation of dynamical matrix from single q-point after mrgddb

Hi everyone. I hope this will be a simple question but I cannot find anything on the forum about it. How does one calculate all of the mode frequencies/the dynamical matrix (with either anaddb or abinit) from a single q-vector when you did the calculation in parts? I.e, the cell was so large that a ...
by jackbaker
Thu Jan 21, 2021 1:12 am
Forum: Input file
Topic: Energy barrier between two crystal polymorphs (NEB)
Replies: 0
Views: 1486

Energy barrier between two crystal polymorphs (NEB)

Hi there, I've been looking at the documentation (and posts on this forum) and have not been able to find a clear answer to the below questions: Is it possible to perform NEB (or any other method for calculation energy barriers) on a crystal where the initial and final images have different lattice ...
by jackbaker
Thu Nov 05, 2020 4:46 am
Forum: Platform specific questions
Topic: CCE + Cray Libsci build
Replies: 1
Views: 719

CCE + Cray Libsci build

Hi there,

has anybody managed to build Abinit (v>8) using CCE and Cray libsci? Perhaps even GNU + Cray libsci?

Is this possible via custom linalg settings on ./configure?

I'm just a little stumped as the only high performance math libraries on a machine i'm working on are Cray libsci!

Best,
by jackbaker
Sat Sep 26, 2020 6:09 pm
Forum: Response calculations
Topic: Best parallelism for 1st order response calculations.
Replies: 3
Views: 803

Re: Best parallelism for 1st order response calculations.

Hi Eric, Thanks a lot. This now makes a lot of sense. Just to clarify though: 1) For best performance, I need to just set Nproc = Nkpt*B, where B is an integer, and find the value of B with the most efficient speed-up (which will drop off at large B)? 2) Does this value of B in anyway need to line u...
by jackbaker
Sat Sep 26, 2020 12:26 am
Forum: Response calculations
Topic: symmetry of phonon modes
Replies: 17
Views: 31514

Re: symmetry of phonon modes

Hi all, My work flow for dealing with phonon symmetries is below. I hope it can help some people. 1) Perform your Abinit DFPT phonon calculation and calculate the band structure with anaddb, using a version with NetCDF. 2) Load the *PHBST.nc and anaddb.nc into Abipy (all the Abipy functionality you ...
by jackbaker
Fri Sep 25, 2020 4:33 am
Forum: Response calculations
Topic: Best parallelism for 1st order response calculations.
Replies: 3
Views: 803

Best parallelism for 1st order response calculations.

Hi everyone, I am planning to do some parallel response function calculations (for the phonon dispersions) on a large(ish) system of 80 atoms (352 bands) a 5x3x2 K-point grid (30kpts when kptopt = 3) and a 25Ha cutoff using PAWs and the LDA. The most time consuming part of this calculation is the fi...