Problem with mumber of kpts for crystal2qmc

[Joshua Schiller]

Hello,

I am getting the following error from crystal2qmc:

Assertion failed: (nkpts%2==0), function read_crystal_orbital_all, file /usr/local/bin/qwalk/src/converter/crystal2qmc.cpp, line 1978.

The inputted properties-output file appears to be error free. This is also a 2x2x2 supercell. The 1x1x1 worked perfectly fine with all the same parameters.

Best,

Joshua Schiller

[Lucas Wagner]

Hi Josh,

Could you share your crystal output and properties file?

Lucas

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[Joshua Schiller]

I can't share the properties output as it is too large. Do you want the fort.9 instead?

[Lucas Wagner]

Josh,

Can you try using
NEWK
2 16
1 1
67 999
END

for prop.in?

[Joshua Schiller]

I get the same issue. The properties calculation appears to have finished properly too. It should be noted I am using Pproperties. Could that interfere somehow?

[Lucas Wagner]

Hi Josh,

Did you try to use regular properties? One of the reasons that we use properties instead of crystal to print out the wf coefficients is that there's a bug when crystal runs in parallel.

Lucas

[Joshua Schiller]

I initially did run locally serially, but had memory issues. I switched to parallel when I ran it on the cluster. I will resubmit with serial properties.

[Joshua Schiller]

The problem turned out to be an external issue and is now resolved.