Search found 5 matches

by lmehdizadegannam
Thu Jan 28, 2016 6:39 pm
Forum: Bader
Topic: Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons
Replies: 2
Views: 7787

Re: Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons

Thank you very much Professor for your reply. I try this and let you know of the results.

Best regards,
Lida
by lmehdizadegannam
Thu Jan 28, 2016 5:25 pm
Forum: Bader
Topic: Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons
Replies: 2
Views: 7787

Getting slightly (0.2 eV) different charge when adding individual charges compared to the number of electrons

Hi, I am using Bader Analysis for the Pt-SnO2 system with VASP. I could not include core charges with CP2K. So I used the optimized geometries obtained from CP2K and performed single point calculations with VASP 5.3. When doing the bader analysis I have two problems regarding old and new baders. Whe...
by lmehdizadegannam
Wed Dec 16, 2015 12:03 am
Forum: Bader
Topic: Getting Zero charges in Bader analysis
Replies: 4
Views: 11137

Re: Getting Zero charges in Bader analysis

Thank you Professor. I really appreciate your time. I will try these.

Best,
Lida
by lmehdizadegannam
Tue Dec 15, 2015 3:25 am
Forum: Bader
Topic: Getting Zero charges in Bader analysis
Replies: 4
Views: 11137

Re: Getting Zero charges in Bader analysis

Hi Professor,

Thank you very much for your respond. I attached the input file, cube file and ACF.dat file here.

This is also the link to these files:
https://www.dropbox.com/sh/0cwmj8zcwxqz ... ULBza?dl=0

I really appreciate your time.
Best,
Lida
by lmehdizadegannam
Mon Dec 14, 2015 3:56 pm
Forum: Bader
Topic: Getting Zero charges in Bader analysis
Replies: 0
Views: 18846

Getting Zero charges in Bader analysis

Hi, I am trying to do bader analysis..I used cp2k to create a cube file to run the bader file. When I do bader analysis, I get Zero charges. I am modeling Pt-SnO2 system. 3layer SnO2 with Pt cluster on top of it. I also tried really high cutoffs such as 1800 Hartree and less( 300 Hartee to 1800 Hart...