typos

Problems running VASP: crashes, internal errors, "wrong" results.


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lahaye
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typos

#1 Post by lahaye » Thu May 04, 2006 11:21 am

Hello,

1. Add space between components of k-vectors in OUTCAR:

k-point 1 : 0.12500.12500.1250 plane waves: 25775
k-point 2 : 0.37500.12500.1250 plane waves: 25751
k-point 3 : -.37500.12500.1250 plane waves: 25751
k-point 4 : -.12500.12500.1250 plane waves: 25775

possibly line 1598 in wave.F.

2. to small -> too small
line 686 in electron.F

R.
Last edited by lahaye on Thu May 04, 2006 11:21 am, edited 1 time in total.

Veronika
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typos

#2 Post by Veronika » Fri May 05, 2006 6:55 am

Don't be picky!
The program works, so what.
Last edited by Veronika on Fri May 05, 2006 6:55 am, edited 1 time in total.

tjf
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typos

#3 Post by tjf » Fri May 05, 2006 2:58 pm

Nah, I have to get behind lahaye on this one. The k-point formatting is just plain and simple sloppy coding, and bloody annoying.
Last edited by tjf on Fri May 05, 2006 2:58 pm, edited 1 time in total.

admin
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typos

#4 Post by admin » Tue May 09, 2006 10:09 am

I will ask Georg Kresse to change that format in the future releases of VASP..
In the meantime, please change the format in line 1598 of wave.F
(vasp.4.6) from
10 FORMAT(' k-point ',I2,' : ',3F6.4,' plane waves: ',I6)
to
10 FORMAT(' k-point ',I2,' : ',3F10.4,' plane waves: ',I6)
and recompile
Last edited by admin on Tue May 09, 2006 10:09 am, edited 1 time in total.

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