Phonon transport calculation- ERROR: Dimension mismatch

[baizq]

Hi All,

I was trying to do a phonon transport calculation on a gold/vacuum/carbon system while encountering an error at the phonon transport step after dynamic matrix calculation had been done:

** Back Engine Exception : Dimension mismatch
** Location of Exception : complexmatrix.cpp:319

1. Does anyone have an idea what the problem is? I tried a similar system of gold/vacuum/gold and the problem did not appear.

2. How could one resume a phonon calculation from the previous calculation where the dynamic matrix is available?

I have attached the phonon transport script for your reference.

Thanks,
baizq

[Jess Wellendorff]

We are looking into this...

[baizq]

Thank you, Jess. Looking forward to your reply.

baizq

[Anders Blom]

Just a note about the 2nd question: you can always "nlread" the DynamicalMatrix from the NC file where it's stored, and use it for the following steps.

[baizq]

Thank you, Anders. What would be the exact nlread command? I used the nlread but the program complained that there is no dynamic matrix read in.

baizq

[Anders Blom]

Start by checking the NC in VNL,  to see if there really is a DynamicalMatrix object. Then you should be able to do

dm = nlread("file.nc", DynamicalMatrix)[0]

Do you get an error on that?