Dear Professor,
Using Valence Charge density only , I don't get the value of charge transfer as accurate as found in literature. So, I will let you know how I will go doing with fine grid convergence.
Sincerely,
Search found 18 matches
- Wed Dec 04, 2019 3:50 am
- Forum: Bader
- Topic: Bader Charge analysis
- Replies: 27
- Views: 101381
- Wed Dec 04, 2019 3:12 am
- Forum: Bader
- Topic: Bader Charge analysis
- Replies: 27
- Views: 101381
Re: Bader Charge analysis
Dear Professor, Thank you so much for your quick reply. So I will do SC calculation using _sv or _pv potential. Is it that the correct way of Choosing NG(X, Y, Z)F value is to take from optimized OUTCAR or CHGCAR. I will definitely do few calculations for Valence charge integration.Is it that each t...
- Tue Dec 03, 2019 11:58 pm
- Forum: Bader
- Topic: Bader Charge analysis
- Replies: 27
- Views: 101381
Bader Charge analysis
Dear Users, I have been trying to calculate charge transfer using bader program so many times but could not get success. I keep on increasing FFT grid NG(X,Y,Z)F values and run SCF calculation each time in order to achieve fine grid convergence. In this way i have wasted my time doing so many calcul...