Hello all,
I'm encountering the following issue when specifying LOCPROJ using a range specification of sites, i.e.,
Code: Select all
LOCPROJ = 1-6 : s p : Hy
As opposed to
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LOCPROJ = 1 2 3 4 5 6 ...
.
Specifying using 1-6 returns
LPRJ_READER: ERROR: site index of function: 9 out of range: -6
While the latter works (apparently).
Any advice? POSCAR and INCAR are attached.
Please upload all necessary files according to the forum guidelines.
See the attached.
Thanks for reporting that. I could reproduce the behavior with VASP.6.5.1 and also with our latest development version.
I see the LOCPROJ description says that "1-6" should be a permitted way of setting the atomic sites.
I will report this problem to a colleague who works on the LOCPROJ file. He is now on christmas holidays so it will take a while until he will be able to work on a fix.
Until that please specify each atomic site explicitely.
Sorry for my delayed answer.
Indeed this is wrong behaviour from our parser.
We will try to fix it as soon as possible.
In the meantime a workaround is to use (add spaces around the dash):
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LOCPROJ = 1 - 6 : s p : Hy