QijingZheng VaspBandUnfolding issues

QijingZheng / VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

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issues

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Calculate Coulomb Integrals from VASP output

#27 reda-moukaouine opened 1 month ago
4
Raw data

#26 MNovotny2 closed 8 months ago
1
Update procar.py

#25 bluehope closed 12 months ago
0
Add calculation of PAW contribution on coulomb interactions, using GPAW's implementation

#24 Ionizing closed 1 year ago
0
Read wavefunction from WAVRCAR for some specific purposes.

#23 hongyi-zhao opened 1 year ago
4
Add calculation of PAW contribution on coulomb interactions

#22 Ionizing closed 1 year ago
0
Change np.float and np.complex type

#21 boyoungzheng closed 1 year ago
0
usage for hybrid/metagga bandstructure unfolding

#20 alpinnovianus opened 1 year ago
1
No module named 'pysbt'

#19 byunghoETRI closed 2 years ago
2
[vaspwfc] fix save2vesta volume factor bug

#18 Ionizing closed 2 years ago
0
`save2vesta` did not multiply the cell volume

#17 Ionizing closed 2 years ago
0
How to cite this repository

#16 ywuenthought closed 2 years ago
1
How can I obtain the inverse participation ratio (IPR) value from the WAVECAR of vasp?

#15 wxsongsh opened 3 years ago
0
Fix ax.scatter for atom-project band unfolding

#14 kavanase closed 3 years ago
2
Confusion about transformation matrix

#13 chengyangXu opened 4 years ago
3
Confusion about the installation

#12 Matephysics opened 4 years ago
0
Assumption of lattice vectors

#11 atbug closed 4 years ago
2
dtype=int is not enough? (readWFHeader in vaspwfc)

#10 mr-j-s opened 4 years ago
3
Wave function in real space can't reproduce charge density from CHGCAR

#9 QianM-19 opened 4 years ago
2
Update README.md

#8 Ionizing closed 2 years ago
0
Unfolding not working fo Si 4x4x4

#7 igorfirebolt opened 5 years ago
0
Deal with situation: no space between signed numbers in PROCAR

#6 niasw opened 5 years ago
0
elf_test error

#5 giorn opened 5 years ago
0
Warning and error about dtype

#4 yingxiangcai opened 6 years ago
0
Problem in testing the unfold example

#3 SreenivasIKST opened 6 years ago
0
band unfolding with spinor

#2 anhph opened 6 years ago
1
Installation

#1 sfragkos closed 8 months ago
16