Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and
without DFT-D3 corrections as a proof of concept (to reproduce the
example on page 20 of F. Tran's presentation at the 22nd WIEN2k
workshop). I'm using WIEN2k 14.2, and the most recent version of DFTD3,
both complied with ifort. If I run:
run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)
cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)
> lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7% 0+0k 0+584io 0pf+0w
> struct2poscar (18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> dftd3 (18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> stop error
No .error files are generated. STDOUT also says
LAPW0 END
> stop error
Running without the -dftd3 option gives no problems, as does x lapw0, x
lapw1, x dftd3. I'm at a bit of a loss as to why this might be the
case. Does anyone have any suggestions or things I could test to get to
the bottom of this?
Regards,
Tristan
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