no words for your patience graeme ........now its time to generate Gaussian cube file......
Once again Thanks a lot......If any doubt I will contact you....
Regards
Phanikumar
Search found 4 matches
- Fri Aug 28, 2015 6:51 pm
- Forum: Bader
- Topic: About Bader charge analysis in Quantum Espresso
- Replies: 16
- Views: 59135
- Fri Aug 28, 2015 6:26 pm
- Forum: Bader
- Topic: About Bader charge analysis in Quantum Espresso
- Replies: 16
- Views: 59135
Re: About Bader charge analysis in Quantum Espresso
My doubt was if you take 9 electrons in Na and 7 electrons for Cl, There will be chance of showing more charge on Na atom or not ?? Suppose if our material contain following five atoms Mg (2), Al (3), Si (4), P (5) , S (6) having less valance for what value of valance (like previous Na (1) you added...
- Fri Aug 28, 2015 12:48 pm
- Forum: Bader
- Topic: About Bader charge analysis in Quantum Espresso
- Replies: 16
- Views: 59135
Re: About Bader charge analysis in Quantum Espresso
Thank you graeme and jijum for your reply I found answer in pw.x forum for number in pp.x that is 17 we have to put for charge density extraction. But type of output form (weather it is applicable for PAW or not) I am not sure....... I have some more doubts regarding Bader analysis My FFT Grid size ...
- Wed Aug 19, 2015 10:18 am
- Forum: Bader
- Topic: About Bader charge analysis in Quantum Espresso
- Replies: 16
- Views: 59135
About Bader charge analysis in Quantum Espresso
Hello my dear colleagues .... I am working on Quantum Espresso. Is it possible to find out Bader charge analysis after relax calculations from Quantum Espresso (i.e creation of charge density file) ?? because except VASP and GAUSSIAN I found only 4 posts related to Quantum Espresso. If it is......Pl...