Comments (16)
I found a way to install it but now i get the following error:
phi = wav.wfc_r(ikpt=2, iband=72, ngrid=wav._ngrid * 2)
Traceback (most recent call last):
File "", line 1, in
File "vaspwfc.py", line 258, in wfc_r
gvec = self.gvectors(ikpt)
File "vaspwfc.py", line 195, in gvectors
(Gvec.shape[0], self._nplws[ikpt -1], np.prod(self._ngrid))
AssertionError: No. of planewaves not consistent! 6788 13576 17595
from vaspbandunfolding.
from vaspbandunfolding.
Thank you very much for your answer.
Your code works fine when i tried it on your example. But when i try to apply it in my case, i get the following error:
phi = wav.wfc_r(ikpt=1, iband=72, ngrid=wav._ngrid * 2)
Traceback (most recent call last):
File "", line 1, in
File "/home/dimoulas/.local/lib/python2.7/site-packages/vaspwfc.py", line 258, in wfc_r
gvec = self.gvectors(ikpt)
File "/home/dimoulas/.local/lib/python2.7/site-packages/vaspwfc.py", line 195, in gvectors
(Gvec.shape[0], self._nplws[ikpt -1], np.prod(self._ngrid))
AssertionError: No. of planewaves not consistent! 6821 13642 17595
Do you know how can i fix this? what is ngrid? and what should be my KPOINTS file format?
Thanks again!!!
from vaspbandunfolding.
from vaspbandunfolding.
Hi Qijing
Because I'm new in DFT and i dont understand much yet, I attach you my INCAR KPOINTS and POSCAR files. I used 2 different types of KPOINTS file as you will see. What their format should be?
I tried to turn off SOC, and this error didnt appear this time, but when i used wav.save2vesta(phi, poscar='/my_dir_to_/POSCAR') the wfc_i.vasp wfc_r.vasp file didn't appear (but it work for your example).
Thanks for your patient!
from vaspbandunfolding.
system = MoTe2
ISTART = 0
ICHARG = 1
LCHARG = .TRUE.
ENCUT = 450
ISMEAR = 0
SIGMA = 0.1
POTIM = 0.5
ISYM = 2
#ISPIN = 2
NSW = 0
ISIF = 2
EDIFF = 1E-6
EDIFFG = -0.001
IBRION = -1
#LWAVE = .TRUE.
LORBIT = 0
LNONCOLLINEAR = .TRUE.
LSORBIT = .TRUE.
LPLANE = .TRUE.
NPAR = 4
NSIM = 4
KPOINTS v1
kmesh
0
Monkhorst Pack
12 10 6
0 0 0
KPOINTS v2
kmesh
1
reciprocal
0 0 0 6.
from vaspbandunfolding.
from vaspbandunfolding.
Ok Qijing thank you very much!
One last question. If i want to plot the wavefuntions at the Γ point, what ikpt should be equal to?
from vaspbandunfolding.
The ikpt is the index of the k-point that you are interested in, starting from 1.
Check OUTCAR and search the line containing "k-points in reciprocal lattice and weights:", where the k-points coordinates follows.
from vaspbandunfolding.
Thanks for everything! need any citation for using your code?
from vaspbandunfolding.
It is not mandatory, but I am glad if you could cite my code so that more people will know it and it may help them with their problems.
from vaspbandunfolding.
Ok, how should I write the citation?
I have also one more question, the fact that SOC wasnt included in these calculations, what effect could have to the way the wavefunctions look? ( the calculations were actually for Td-MoTe2 at Γ point and not for 1T' )
from vaspbandunfolding.
I don't know, maybe just a link to the code is ok...
By including SOC in VASP calculations, the wavefunctions then become a spinor \phi -> (\phi^+, \phi^-), i.e. a two-component function. Note that I add a plus/minus sign in the superscript, however , there are no spin up/down for a spinor.
Check these sites for more information:
https://github.com/rubel75/fold2Bloch-VASP
http://www.andrew.cmu.edu/user/feenstra/wavetrans/
from vaspbandunfolding.
Hi Qijing,
What is unit of transition dipole moment calculated in your code? Is it in Debye?
from vaspbandunfolding.
Another question: The "WAVECAR" used for transition dipole moment (TDM) calcualtion should be taken from "scf" calculation or from "band" calculation? I want to calculate the TDM for a particular "K " point (not at Gamma). So the KPOINT value I should give from the OUTCAR of my band calculation. Thats why my doubt is which WAVECAR I should use?
from vaspbandunfolding.
Hi
-
I think I convert the TDM in Debye, but I am not so sure about the conversion. Anyway, one usually concerns the relative intensity of the TDM.
-
Either WAVECAR is OK, depending on which k-point you are interested in.
Best
Qijing
from vaspbandunfolding.
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