hi,
I am tring to calculate elastic constants using a bash program. The POSCAR is shown below
1.000000000
-1.474616530 2.554110751 0.000000000
2.949233060 0.000000000 0.000000000
0.000000000 0.000000000 2.730772200
1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.6666666666666643 0.3333333333333357 0.5000000000000000
VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3
Any Ideas? I don't know whats happening. I would appreciate any help
internal error in subroutine LATTYP
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yunfan
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internal error in subroutine LATTYP
Last edited by yunfan on Mon Apr 13, 2009 2:27 am, edited 1 time in total.
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admin
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internal error in subroutine LATTYP
the order of the lattice vectors given in the Bravais matrix has to follow the right-hand rule. interchange the first 2 lines or replace the - by a +
Last edited by admin on Mon Apr 13, 2009 4:50 pm, edited 1 time in total.