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GPAW calculator in ss-dimer

Posted: Fri Jul 03, 2015 1:28 pm
by Aniekan
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?

Re: GPAW calculator in ss-dimer

Posted: Fri Jul 03, 2015 9:39 pm
by xph
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?

Re: GPAW calculator in ss-dimer

Posted: Wed Jul 08, 2015 1:56 pm
by Aniekan
LCAO mode is not capable of calculating stresses. In fact, only the PW mode can be used for calculating the stress-tensor.

Re: GPAW calculator in ss-dimer

Posted: Thu Jul 09, 2015 4:59 pm
by xph
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?