how can I generate the pwfn.data in parallel mode?

External optional components of Abinit (BigDFT, Wannier90, ...) and codes using / providing data from / to Abinit (AtomPAW, EXC, DP, SAX, WanT, Yambo, ...).

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fanCy
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Joined: Tue Sep 20, 2016 1:31 pm

how can I generate the pwfn.data in parallel mode?

Post by fanCy » Tue Sep 20, 2016 1:51 pm

The exporter does not currently work when ABINIT is used in parallel mode on multiple processors if k-point parallelism is chosen. ABINIT does not store the full wave function on each processor but rather splits the k-points between the processors, so no one processor could write out the whole file. Clearly this could be fixed but we have not done it yet. The sort of plane wave DFT calculations usually required to generate QMC trial wave functions execute very rapidly anyway and will generally not require a parallel machines. The outqmc routine currently bails out with an error if this combination of modes is selected - this will hopefully be fixed later. 
I can't get a full QMC trial wave function when I calculate crystal on a parallel machines. If there hasn't been any version to address this problem yet, how can I do?

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