Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Thermo_pw a FORTRAN driver for QuantumESPRESSO routines: progress report 2018

Andrea Dal Corso

SISSA, CNR-IOM, and MaXTrieste (Italy)

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Outline

1 Introduction

2 thermo_pw speed-up for phonon calculations

3 thermo_pw speed-up for frequency dependent calculations

4 thermo_pw as a post-processing tool

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

thermo_pw: What is it?

It is a Fortran driver of the Quantum ESPRESSO (QE)routines that allows the simplification of the calculation ofselected material properties.It is a Fortran driver that calls pw.x and ph.x or any QEroutine exploiting the image parallelization. The imagescan communicate in an asynchronous way so thework-load distribution can be done during the run.It is a set of pre-processing tools for reducing the numberof information that must be provided by the user.It is a set of post-processing tools to produce plots directlycomparable with experiments.

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Master/Slave approach to asynchronous control

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Phonons and quasi-harmonic thermodynamic

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Speed-up of the phonon dispersion calculationswith images

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Speed-up of the thermodynamic propertycalculation with images

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Speed-up of the thermodynamic propertycalculation with images

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Speed-up of the thermodynamic propertycalculation with images

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Speed-up of the thermodynamic propertycalculation with images

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Miscellaneous improvements

Possibility to recover the phonon calculations even withimages.max_seconds global variable now can control theasynchronous driver so the master stops all images if themaximum cpu time has elapsed.Several bug fix in the bands plots.

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Examples of works made using thequasi-harmonic approximation

See also:M. Palumbo and A. Dal Corso, J. of Phys.: Condens. Matter 29, 395401 (2017).M. Palumbo and A. Dal Corso, Phys. Status Solidi B: Basic Solid State Physics 254, 1700101 (2017).

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Bismuth loss function: a comparison ofturboEELS and thermo_pw

In collaboration with O. Motornyi, M. Raynaud, and N. Vast.Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Speed-up for frequency dependent calculations

Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

thermo_pw as a post-processing toolFully relativistic surface band structure of Os(0001):

A. Urru and A. Dal Corso, surface science to appear.Andrea Dal Corso Thermo_pw

Introductionthermo_pw speed-up for phonon calculations

thermo_pw speed-up for frequency dependent calculationsthermo_pw as a post-processing tool

Conclusions

The master/slave approach allows the increase of thespeed-up of the phonon dispersions and thermodynamiccalculations when the standard parallelization strategiescannot scale further due to the small size of the system.The master/slave approach has also several otherapplications. I have explored the possibility to parallelizethe Sternheimer equation over the frequencies, with verygood results. This approach, while not competitive with theLanczos scheme, can be useful in cases in which the lattercannot be applied.Several other applications can be envisaged for the nextyears.

Andrea Dal Corso Thermo_pw