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
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
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
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
Hello,
I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7 with
Intel Parallel Studio XE 2017.6.064. I have been studying supercell
structures of SrTi O3 with oxygen vacancies on the surface. I am able to
run the calculation without spin orbit coupling just fine, but when I go
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