 Re: unit of cube file ( No.1 ) |
- Date: 2014/01/03 09:21
- Name: T. Ozaki
- Hi,
> 1. what is the unit of v0.cube, vhart.cube, pden.cube, tden.cube and dden.cube files?
The unit used for all the files is atomic unit, i.e., Hartree and electron/Bohr^3.
> 2. if I wanna plot effective potential, is v0.cube the right file?
Yes it is. But the v0.cube does not include the non-local part of pseudopotentianl.
> 3. if I wanna see the vaccum level, is vhart.cube the right file?
Yes it is. By using the vhart.cube file, one can calculate the work function.
However, one has to allocate basis functions in the vacuum region using empty atoms,
where just adding one layer consisting of basis functions from the top most layer is
enough to reproduce the corresponding plane-wave result.
Regards,
TO
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| Re: unit of cube file ( No.2 ) |
- Date: 2014/01/03 09:36
- Name: J <wony65@gmail.com>
- Thanks Dr. Ozaki.
Then, regarding the question 1, 'the sum of number in pden.cube' x 'volume of supercell' should be the total number of the electrons in the supercell, right?
Thanks
J
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| Re: unit of cube file ( No.3 ) |
- Date: 2014/01/28 09:27
- Name: T. Ozaki
- Hi,
> Then, regarding the question 1, 'the sum of number in pden.cube' x 'volume of supercell'
> should be the total number of the electrons in the supercell, right?
No, it isn't. pden.cube contains only a part of charge density calculated in the energy window.
Regards,
TO
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unit of cube file