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

[B.O.A xu]

hello users

 

Here i meet a problem with the following err log written like: "


================================================================================
==
==   Density Functional based Tight Binding with a lot of extensions (DFTB+)    
==
==                          Unofficial release (r3446)
==
==                            (ParserVersion = 4)
==
================================================================================


********************************************************************************
** Parsing and initializing
********************************************************************************

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
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
}

"

If anyone has an idea, i would be grateful to be informed.

 

Thx a lot

 

Best,


Zhenhao XU
Department of Bioinformatics and Biostatistics
School of Life Sciences and Biotechnology
Shanghai Jiao Tong University
D26-626, 800 Dongchuan Road, Minhang District Shanghai, 200240, China



 		 	   		  
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