OOT and run in a terminal:
>
> patch -b testpara1_lapw testpara1_lapw.patch
>
> Best regards.
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There is a bug which can be patched (in a way that I don't like as it
is inefficient) by changing runsp_c to
lapw2:
if ( "$so" == "-so" ) goto lapw2c
testinput $file.in2 error_input
if ( -e dnlapw2.error ) rm dnlapw2.error
total_exec lapw2 -up $para $vresp $in1orig
#LDM change
if ( $?e
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D
I don't think there was any change in the last version.
For "shallow semicore" states (like O-2s, -1.5 Ry) we take this as
APW+lo and put a "local orbital" at higher energies.
However, for "deep semicore" states (eg. at -4 Ry) we reverse the order.
The philosophy is that these deep lying states
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Divide-conquer methods need a "localized" basis set (like a short range
LCAO). Plane wave methods cannot do this.
One can probably do 3000 atoms/cell on a machine with 1000 cores.
It depends on the type of atoms/systems.
However, you should think twice about your specific system and which
metho
Thanks. I guess there was a change somewhere between 9.1 and 11.1 in
terms of which states were APW+lo and which were lo -- I just did not
notice.
On Thu, Mar 14, 2013 at 4:26 AM, Peter Blaha
wrote:
> I don't think there was any change in the last version.
>
> For "shallow semicore" states (like
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