| 2:23:10 AM PST - Fri, Feb 24th 2017 |
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We are using NWchem on regular basis and in ordinary calculations with gaussian basis it replaces Gaussian perfectly for us. It is also much more convenient in terms of input and output, so we really love it.
However the PSPW code seems to be completely broken - it fails to optimize the simple unit cell of MoS2 and produces different results depending on how we provide atomic coordinates (absolute or fractional) which is obviously a nonsense. In addition the code is doing something very weird when working with fractional coordinates - the unit cell becomes rotate by 90deg on output with no reason. The same system optimizes perfectly fine in espresso, so the problem is not system-related.
We also failed to understand the status of 2D and 1D periodicity - does it work or not? If not why to keep surface and polymer keywords?
My suggestion is to mark PSPW module and other similar work in progress parts as unstable in documentation. The users like us are spending a lot of time trying to understand what's wrong until realize that the code is just unstable and not production-ready.
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