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
Compilation VASP with higher nearest neighbor precision
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Re: Compilation VASP with higher nearest neighbor precision
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:
You'll need to change the entries to something like or similar, depending on how many digits you want to print.
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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)))
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F5.2
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F10.4