Compilation VASP with higher nearest neighbor precision

Questions regarding compilation of VASP on various platforms.

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bandri
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Compilation VASP with higher nearest neighbor precision

#1 Post by bandri » Fri Aug 02, 2019 9:48 pm

Dear Admin,
please instruct me how to compile the vasp.5.4.1 version with higher nearest neighbor precision than 0.01. I need the nearest neighbor distances with the precision of 0.001. Thank you in advance for your reply.
Best regards,
Bohdan

merzuk.kaltak
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Re: Compilation VASP with higher nearest neighbor precision

#2 Post by merzuk.kaltak » Mon Mar 23, 2020 3:16 pm

Look in src/poscar.F and search for the subroutine NEAREST_NEIGHBOR. In line 1002 and 1003 you find the format that specifies the output of the nearest neighbor:

Code: Select all

 11      FORMAT(I4,3F7.3,'-',8(I4,F5.2),(/,26X,8(I4,F5.2)))
 111     FORMAT(I6,3F7.3,'-',8(I6,F5.2),(/,26X,8(I6,F5.2)))
You'll need to change the entries

Code: Select all

 F5.2
to something like

Code: Select all

F10.4
or similar, depending on how many digits you want to print.

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