Dear QijingZheng,
I tried to run the example folder named as "unfold". With in this folder primitive calculations went fine. In sup_3x3x1 folder i have observed that the given POTCAR is incorrect. It is having other atoms also as shown below.
VRHFIN =Mo: 4p5s4d
VRHFIN =S : s2p4
VRHFIN =Se: s2p4
VRHFIN =W : 6s5d
I have created the supoer cell with 3x3x1 with the primitive POSCAR which is given in primitive folder.
i can able to get the converted KPOINTS file which is exactly same as in your example folder of sup_3x3x1.
After completion of the non-scf calculation i tried to run the below code for band sructure but ending with following error.
Processing k-point -0.4667 -0.4667 0.0000
Traceback (most recent call last):
File "band.py", line 39, in
sw = WaveSuper.spectral_weight(kpath)
File "/usr/local/lib/python2.7/dist-packages/unfold.py", line 454, in spectral_weight
for ik in range(NKPTS)])
File "/usr/local/lib/python2.7/dist-packages/unfold.py", line 344, in spectral_weight_k
ikpt = self.find_K_index(K0)
File "/usr/local/lib/python2.7/dist-packages/unfold.py", line 322, in find_K_index
'Cannot find the corresponding K-points in WAVECAR!'
ValueError: Cannot find the corresponding K-points in WAVECAR!
I did find any WAVECAR file in your sup_3x3x1 example folder to check the band part.
Dear QijingZheng, I tried to run the example folder named as "unfold". With in this folder primitive calculations went fine. In sup_3x3x1 folder i have observed that the given POTCAR is incorrect. It is having other atoms also as shown below. VRHFIN =Mo: 4p5s4d VRHFIN =S : s2p4 VRHFIN =Se: s2p4 VRHFIN =W : 6s5d I have created the supoer cell with 3x3x1 with the primitive POSCAR which is given in primitive folder.
i can able to get the converted KPOINTS file which is exactly same as in your example folder of sup_3x3x1.
After completion of the non-scf calculation i tried to run the below code for band sructure but ending with following error.
Processing k-point -0.4667 -0.4667 0.0000 Traceback (most recent call last): File "band.py", line 39, in
sw = WaveSuper.spectral_weight(kpath)
File "/usr/local/lib/python2.7/dist-packages/unfold.py", line 454, in spectral_weight
for ik in range(NKPTS)])
File "/usr/local/lib/python2.7/dist-packages/unfold.py", line 344, in spectral_weight_k
ikpt = self.find_K_index(K0)
File "/usr/local/lib/python2.7/dist-packages/unfold.py", line 322, in find_K_index
'Cannot find the corresponding K-points in WAVECAR!'
ValueError: Cannot find the corresponding K-points in WAVECAR!
I did find any WAVECAR file in your sup_3x3x1 example folder to check the band part.
Please correct me where i went wrong.
Thanking you