[Phonopy-users] phono3py and large systems

[cammaant <cam...@fe...>]

Dear all,

I am trying to calculate the linewidht of only one band at 50K of a 
384-atoms system at a specific k-point using a 6x6x6 mesh. I do the 
calculation on a 2x16-cores computation node with Intel Xeon E5-2682 v4 
and 128GB RAM. I used the --cutoff-pair option with 8A cutoff, obtaining 
5159 displacements. phono3py has been compiled with multithreding 
support and it works properly on a 96-atoms system with P1 symmetry and 
no cutoff-pair set. The last lines of the standard output are the following

--------------------------------- Settings ---------------------------------
Mesh sampling: [ 6 6 6 ]
Band indices: [ [1152] ]
BZ integration: Tetrahedron-method
Temperature:  50.0
Grid point to be calculated: 0 108 122 14 111 3
Cutoff frequency: 0.01

after printing these, phono3py keeps running without producing any 
output then it stops due to wallclock limit (4 days). I'm writing to 
kindly ask:

1) is there any limitation on the number of atoms and/or the number of 
displacements beyond which the computation hangs?
2) is it possible to compile phono3py with some options which allow to 
print extra debugging messages and produce more output on the partial 
progress of the computation?

Thanks a lot in advance for your kind reply.

My best regards

Antonio Cammarata

-- 
_______________________________________________
Antonio Cammarata, PhD in Physics
Assistant Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:E-s136
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 7442
Fax:   +420 224 91 8646