[DFTB-Plus-User] a problem in version 4

[Bálint Aradi]

Dear Zhenhao XU,

> ERROR!
> -> Nr. of species and nr. of specified elements do not match.
> Path: dftb_in/Geometry/GenFormat
> Line: 1-17 (File: dftb_in.hsd)
> "
> 
> and my genformat is like that: "
> 
> Geometry = GenFormat {
> 13  C
> H C N O S
> 1 2 0 0 0
> 2 2 -0.523 1.42 0
> 3 3 -0.539 -0.761 -1.152
> 4 1 -0.231 -0.349 -2.033
> 5 1 -1.56 -0.757 -1.125
> 6 1 -0.22 -1.729 -1.112
> 7 2 1.552 0 0
> 8 4 -0.335 2.161 -0.965
> 9 4 -1.18 1.838 0.953
> 10 1 -0.335 -0.492 0.919
> 11 1 1.932 0.467 -0.91
> 12 1 1.922 -1.025 0.054
> 13 1 1.923 0.553 0.865
> }
> 

 You've specified 5 species (H, C, N, O, S) in the 2nd line, but you use
only four of them below (type index only takes values 1, 2, 3, 4). As
this usually indicates an error in the input, DFTB+ stops at this point.
Just delete the appropriate species name from line 2.

  Best regards

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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