Cell slab bad truncation error

Submitted by elchatz on Mon, 07/17/2017 - 03:35

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I am getting the following error during the espilon run:

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load BerkeleyGW 1.2.0 (PATH BGW)
WARNING: cell_slab truncation should not be done with k-sampling in the z-direction.

WARNING: The number of cpus does not divide evenly in the optimal number of pools.
1cpus are doing no work

WARNING: cell_slab truncation should not be done with k-sampling in the z-direction.
You asked for cell slab truncation but have more q-points in z direction than qz=0!!

ERROR: Bad Truncation
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I am not sure what I should change.

What happens to the q-shift in slabs?

Thank you.

Submitted by babarker on Tue, 07/18/2017 - 16:34

Hello Elchatz,

Your small q-shift should entirely be in-plane.

Best,
Brad

Submitted by elchatz on Mon, 09/04/2017 - 08:58

You mean, something like this in the kgrid.x input file?:

24 24 1 ! numbers of k-points in crystal coordinates (b1,b2,b3)
0.0 0.0 0.0 ! k-grid offset (0.0 unshifted, 1.0 shifted by bj/nkj)
0.0 0.001 0.0 ! a small q-shift (0.0 unshifted, 1.0 shifted by bj)
[...]