In your post below, however, it says the nlvdw portion of the
calculation is running serial not parallel (i.e., running nlvdw in
single mode).
The .machinenlvdw being empty is most likely because the nlvdw line
explained in the WIEN2k 18.2 usersguide is missing in your .machines file.
Hii Tran,
Sorry for the late reply.
Yes, I see the problem is in parallel calculation only.
.machine file for nlvdw is empty while other machine files looks okay.
Kind
Bhamu
On Sat, Sep 29, 2018 at 6:10 PM wrote:
> I don't know what could be the problem. Does it occur only in parallel
>
You are probably correct, if I understand you correctly.
From the scf-file you can see EF and also the "Band-ranges". These
numbers are in Ry and HOMO/LUMO as well as the gap (HOMO-LUMO) can be
obtained from them and is even printed explicitly under the label :GAP.
Note: This gap is only
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