Search found 5 matches

by Bibhas Manna
Sun Aug 27, 2017 2:10 pm
Forum: Bader
Topic: About Bader charge analysis in Quantum Espresso
Replies: 16
Views: 30560

Re: About Bader charge analysis in Quantum Espresso

Dear Graeme, I am now able to run bader analysis successfully. The problem was with the selection of output file type and grid options. Could you please tell me about the term 'VACUUM CHARGE' in ACF.dat file and its probable effect in the charge transfer calculations between an adsorbate molecule an...
by Bibhas Manna
Sat Aug 26, 2017 5:15 pm
Forum: Bader
Topic: About Bader charge analysis in Quantum Espresso
Replies: 16
Views: 30560

Re: About Bader charge analysis in Quantum Espresso

Dear Graeme,
Thank you very much.
Let me try to edit my pwscf generated cubefile as per your suggestions.


With thanks and regards,
Bibhas Manna
by Bibhas Manna
Fri Aug 25, 2017 7:36 pm
Forum: Bader
Topic: About Bader charge analysis in Quantum Espresso
Replies: 16
Views: 30560

Re: About Bader charge analysis in Quantum Espresso

Dear Graeme,
Sorry for my mistake. I am sending you the charge file in .zip format. I have copied and pasted my original cube file data in a ms word which you can find in the zip file attached.

Thanking you once again.

With thanks and regards,
Bibhas Manna
by Bibhas Manna
Fri Aug 25, 2017 1:15 pm
Forum: Bader
Topic: About Bader charge analysis in Quantum Espresso
Replies: 16
Views: 30560

Re: About Bader charge analysis in Quantum Espresso

Dear Graeme, Thank you very much for your kind reply. I am attaching the charge density file generated from Quantum Espresso (pp.x ) in cube format. A Brief summary of my structure specifications: Number of atoms: 36 (Carbon = 33, Hydrogen=2 and Oxygen=1). Types of atom= 3 Lattice constant= 18.6669 ...
by Bibhas Manna
Fri Aug 25, 2017 5:20 am
Forum: Bader
Topic: About Bader charge analysis in Quantum Espresso
Replies: 16
Views: 30560

Re: About Bader charge analysis in Quantum Espresso

Dear All, I am very new to bader charge analysis. I am using Quantum Espresso to produce the charge density cube file (Plot_num= 17 and output_format = 6 in pp.x ) which is probably suitable as bader input file as per your conversations. However, I got an error while executing the program: forrtl: s...