Search found 4 matches

by zhibin
Thu Sep 21, 2017 4:42 am
Forum: Bader
Topic: Why total charge calculating by hand is quite different from my system?
Replies: 2
Views: 6654

Re: Why total charge calculating by hand is quite different from my system?

You should divide the qgrid in FFT. Then you will get the right value.
by zhibin
Wed Sep 20, 2017 1:17 am
Forum: VTSTTools
Topic: How to calculate dipole matrix element in VASP
Replies: 2
Views: 9177

Re: How to calculate dipole matrix element in VASP

I have a similar question, how to calculate dipole moment in VASP? Could you give me some suggestions?
Thanks!
by zhibin
Tue Sep 19, 2017 10:40 pm
Forum: Bader
Topic: Why total charge calculating by hand is quite different from my system?
Replies: 2
Views: 6654

Why total charge calculating by hand is quite different from my system?

Dear VASP users and admin, In CHGCAR file, the format is: WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,NGXC),NY=1,NGYZ),NZ=1,NGZC) according to the manual. However, I made a summation of the total charge is largely different from the electrons in my system. My script is: c--- read the charge density open(4,fi...