All,
First off, thank you all for your help. I did go in and replace that file
in SRC_lapwso and then recompiled. I still had some issues, but it seems
that including the -eece flag has resolved the issues.
Thanks so much,
Matt
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Looking at the vector files, it appears as though the sto.vectorup is about
595.9 MB and the sto.vectorsoup is about 305.9 MB, so I don't know whether
or not the size of the file is the issue. I have, however noticed that
sometimes the compiler gives this issue. I recently had the 2018 compilers
do
As was discussed before on the mailinglist:
When using a more recent ifort version (don't know exactly, probably
since 2016 ?), you should replace
get_noat.f in SRC_lapwso by a modified version (attached) and recompile.
Regards
On 04/12/2018 02:36 PM, Matthew D Redell wrote:
Hello,
I am cu
While I don't know the solution to that error, I can provide some comments.
If I remember correctly, I think the "error during read" means one of
two things. Either the stoso.vectorsoup was partially written in the
previous scf step or the stoso.vectorsoup was fully written but the
lapw2 read
I will not comment on the physical validity of adding oxygen vacancies to
STO surfaces.
I will say that correcting the over bonding of Ti-O with -eece is more
important than -so
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thou
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