Comments (4)
Hi
-
I'm not sure what you mean by "the exact form of the wavefunction". As is well known, VASP WAVECAR file stores the plane-wave coefficients of the PSEUDO-wavefunction, which can be easily obtained with my code, e.g.
#/usr/bin/env python from vaspwfc import vaspwfc pswfc = vaspwfc('./examples/wfc_r/WAVECAR') # Cg now contains the plane-wave coefficients of the selected KS states Cg = pswfc.readBandCoeff(ispin=1, ikpt=1, iband=1)
On the other hand, should one need the PSEUDO-wavefunction in real-space, one can also do it with my code. See to the examples of README for more informations.
-
I am not aware of your exact form of the matrix element, therefore I can not comment on this point.
Best
Qijing
from vaspbandunfolding.
- I'm not sure what you mean by "the exact form of the wavefunction". As is well known, VASP WAVECAR file stores the plane-wave coefficients of the PSEUDO-wavefunction, which can be easily obtained with my code, e.g.
The PSEUDO-wavefunction is the basis set, and the plane-wave coefficients are the superposition coefficient of states using this basis set. So, by saying "the exact form of the wavefunction", I mean that whether these coefficients are complete relative to the base set, i.e., there are no omissions.
- I am not aware of your exact form of the matrix element, therefore I can not comment on this point.
Sorry, my description is not very clear here. More specifically, I want to implement the things described here based on the WAVECAR analysis:
Regarding your wording of exact form of the matrix element, I'm not sure whether you mean the matrix elements of the point group or the space group of the computed system in question.
If I have any incorrect description or misunderstanding, please do not hesitate to correct me.
BTW, both your version and the method implemented in pymatgen are based on the algorithm developed in WaveTrans, so what are the differences between them?
Regards,
Zhao
from vaspbandunfolding.
-
The pseudo-wavefunctions are expanded by plane-waves, i.e.
\psi_nk(r) = \sum_{G} Cg * exp(-G r)
where Cg are the plane-waves coefficients written in WAVECAR. As I understand it, the plane-waves are always orthogonal and you can always increase
ENCUT
to increase the completeness of the plane-waves. I'm not sure if this answer your questions. -
The algorithm implemented in my code and pymatgen are NOT based on that in WaveTrans, where the latter just use brute force summation over all the plane-waves to do the Fourier transform, while the former two codes use FFT which is significantly faster and efficient.
Best
Qijing
from vaspbandunfolding.
It seems that for now, regarding your explanations and comments, I can't point out any further points that are not quite reasonable. Therefore, I can only say that perhaps we'll need to discuss it further when there are additional questions and clues.
BTW, I noticed the following description here:
I'm not sure if you have any understanding of the corresponding impact of the above-mentioned settings and modifications on the generated WAVRCAR file in a specific calculation.
Regards,
Zhao
from vaspbandunfolding.
Related Issues (19)
- Installation HOT 16
- band unfolding with spinor HOT 1
- Problem in testing the unfold example
- Warning and error about dtype
- elf_test error
- Deal with situation: no space between signed numbers in PROCAR
- Unfolding not working fo Si 4x4x4
- Wave function in real space can't reproduce charge density from CHGCAR HOT 2
- dtype=int is not enough? (readWFHeader in vaspwfc) HOT 3
- Assumption of lattice vectors HOT 2
- Confusion about the installation
- Confusion about transformation matrix HOT 3
- How can I obtain the inverse participation ratio (IPR) value from the WAVECAR of vasp?
- How to cite this repository HOT 1
- `save2vesta` did not multiply the cell volume
- No module named 'pysbt' HOT 2
- usage for hybrid/metagga bandstructure unfolding HOT 1
- Raw data HOT 1
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from vaspbandunfolding.