INCAR continuation

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paulfons
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INCAR continuation

#1 Post by paulfons » Sun Aug 04, 2013 5:17 am

In the VASP manual it states that input lines can be continued by using the continuation "\" at the end of an input line in INCAR. The manual further states that this can be continued to 32,768 characters. In my experiments, this worked as advertised, but the total line length could not apparently exceed 256 characters.

I need a long input line to specify band occupation which I would like to fix. I have a small unit cell so I would like to us a MP mesh on the order of 8x8x8 and I have to specify the occupation for all 48 bands for each k-point. Even with a contracted notation such as "25*1 5*0 5*1 13*1", many lines of input will be need to do this. It would be lovely if I could specify this in the format 48*(25*1 5*0 5*1 13*1)", but this is appears not be available.

In looking at the vasp sources, I see that in the vasp.5.lib folder a function in drdatab.F that understands continuation symbols, but it has a buffer size of only 255 so it seems unlikely that this can actually read in longer total lines.

My question is then, how can specify band occupancies for 512 bands (the 8x8x8 MP grid) using the contracted notation. What sources do I need to modify to get the INCAR input reading to work as advertised in the manual?

Thanks in advance for any help that can be offered.

Paul Fons
Last edited by paulfons on Sun Aug 04, 2013 5:17 am, edited 1 time in total.

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INCAR continuation

#2 Post by admin » Thu Aug 29, 2013 10:39 am

256 characters is the default lengh maximum for any input strings.
If a line (array) in INCAR is longer, please
-- please set
#define LONGCHAR
in subroutine RDATAB (drdatab.F) (in vasp.5.lib)
and re-compile the library and vasp
then the sting length is increased to 32767 characters
Last edited by admin on Thu Aug 29, 2013 10:39 am, edited 1 time in total.

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