NDOS >= 10000 Breaks Doscar Formatting

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graham_pritchard
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NDOS >= 10000 Breaks Doscar Formatting

#1 Post by graham_pritchard » Tue Oct 11, 2022 7:52 pm

When using VASP 6.2.0, setting NDOS = 10000 leads to the following lines in the doscar file:

14 14 1 0
0.1266643E+02 0.6256425E-09 0.7406997E-09 0.3826607E-09 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
14.36230513 -35.2677775710000 4.07619041 1.00000000

I highlighted the line where the bug is located. Thus parsing ndos from the doscar file can no longer be done by splitting the line up by whitespace breaks.

fabien_tran1
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Re: NDOS >= 10000 Breaks Doscar Formatting

#2 Post by fabien_tran1 » Thu Oct 13, 2022 12:12 pm

Yes, but knowing the format of the columns (2F16.8,I5,2F16.8, see main.F) should be helpful for parsing.

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