LOCPROJ in v6.5.1

[daniel_kaplan]

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.

[ferenc_karsai]

Please upload all necessary files according to the forum guidelines.

[daniel_kaplan]

See the attached.

[ferenc_karsai]

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.

[henrique_miranda]

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