[Pw_forum] Problem in bader charge analyses

Bibhas Manna mannabibhas at gmail.com
Fri Aug 25 10:01:09 CEST 2017

Dear all users,

I am trying to compute the Bader charge analyses with a Gaussian cube file
generated from pp.x (Plot_num = 17 and output_format = 6). However, I am
getting an error during the execution of Bader program as follows:

GRID BASED BADER ANALYSIS  (Version 1.0 01/11/17)

  OPEN ... G_HCHO.charge
*forrtl: severe (59): list-directed I/O syntax error, unit 100,*

It seems like that the error is coming from my input cube file header.
Should I have to edit this pp.x generated cubic file before applying it to
Bader program?
Please suggest me to resolve this problem.

I am attaching the charge density file in Gaussian Cube format for your
kind consideration.

With thanks and regards,
Bibhas Manna​
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