[Pw_forum] Problem in bader charge analyses
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
GAUSSIAN-STYLE INPUT FILE
*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
Please suggest me to resolve this problem.
I am attaching the charge density file in Gaussian Cube format for your
With thanks and regards,
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