Search found 4 matches
- 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: 19614
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.
- Wed Sep 20, 2017 2:26 am
- Forum: Bader
- Topic: Why total charge calculating by hand is quite different from my system?
- Replies: 2
- Views: 19614
Re: Why total charge calculating by hand is quite different from my system?
I have solved it. Thanks a lot.
- Wed Sep 20, 2017 1:17 am
- Forum: VTSTTools
- Topic: How to calculate dipole matrix element in VASP
- Replies: 2
- Views: 20326
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!
Thanks!
- 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: 19614
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 ...
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 ...