[Pw_forum] Appliance of ph.x

Иван Булдашев buldashev.ivan at mail.ru
Fri Jul 18 19:35:10 CEST 2014


Dear QE users,
I have a question about phonon procedure ph.x
As I understood from manual and tutorial, ph.x use linear response method (DPFT). But computational efforts of this method are very sense to quantity of atoms in supercell. Can I use ph.x for phonons calculation of frequencies for system Fe-V with 54 atoms (full interval of different concentrations)? Or should I use another additional program, for example, using small displacement method?
What about hardware parameters, I work on «Tornado SUSU» Supercomputer ( http://supercomputer.susu.ac.ru/en/computers/tornado/ ). Quantity of computing units/processors/cores:	480/960/384/29184
Type of processor:	Intel Xeon X5680 (Gulftown, 6 cores with frequency 3.33 GHz) — 960 pcs.
Type of coprocessor:	Intel Xeon Phi SE10X (61 cores with frequency 1.1 GHz) — pcs.
RAM:	16.9 TB
Thank you.
Buldashev Ivan, student.
South Ural State University.
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