Two comments in addition to what Stefan said:
i) You started with a P cell, and want a 2x2x1 supercell. With such a
cell a F-centering is not possible (and supercell neglects your request
and creates a P cell anyway). (You would need 2x2x2 to allow for F-cells)
ii) Since you got 8
Your warnings are completely natural. The initial set of equivalent
atoms will be broken by defects introduced. My suggestion will be
(1) run x nn and accept the structure file it proposes instead of the
original one, then
(2) run x sgroup and accept the structure file in case there will be
Dear Prof. Marks,
First of all, thank you very much for your help !
Unfortunately, your suggestions did not work in my SGI system. Despite
of this, I have now WIEN2k working in parallel even when more than one node
is used. My solution where to install OpenMPI with ifort and icc in the SGI
What you write makes complete sense. I have seen too many times now
expectations for what users will do set by sys_admins and one has to
fight around it. One of the worst was when on a cluster that will
remain nameless it was decided that users should not be allowed to
change the resources they
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