GPAW calculator in ss-dimer

Python framework for working with atomic configurations, potentials, and algorithms.

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Aniekan
Posts: 3
Joined: Tue Jun 02, 2015 8:25 am

GPAW calculator in ss-dimer

Post by Aniekan » Fri Jul 03, 2015 1:28 pm

I have managed to get the ssdimer code to work using GPAW as the calculator. However, I find that using the lcao mode of GPAW, the code works well but with the PW mode of GPAW, it does not. Curiously, there is no error message when it fails - the calculation simply dies. Has anybody experienced this behavior before, and if so, what can be done to correct this?

xph
Posts: 38
Joined: Tue Mar 13, 2012 9:33 pm

Re: GPAW calculator in ss-dimer

Post by xph » Fri Jul 03, 2015 9:39 pm

Usually the ss-dimer part is independent of the calculator. What is the difference between the two modes in GPAW? Do they both have the same format of stress in the output?

Aniekan
Posts: 3
Joined: Tue Jun 02, 2015 8:25 am

Re: GPAW calculator in ss-dimer

Post by Aniekan » Wed Jul 08, 2015 1:56 pm

LCAO mode is not capable of calculating stresses. In fact, only the PW mode can be used for calculating the stress-tensor.

xph
Posts: 38
Joined: Tue Mar 13, 2012 9:33 pm

Re: GPAW calculator in ss-dimer

Post by xph » Thu Jul 09, 2015 4:59 pm

The ssdimer module needs atoms.get_cell() and atoms.get_stresses(). If the calculator does not support stress calculation, the program dies when calling atoms.get_stresses().

Can you post the results of atoms.get_stresses() for these two modes?

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