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hungpham2017
Modeling and Crystallographic Utilities
Traceback (most recent call last): File "/media/polyucmp/DATA/BIAN_Tieyuan/yinjun/plot/mcu/test/original+LORBIT/ICHARG2/plot.py", line 6, in mymcu.plot_pband(style=1) TypeError: main.plot_pband() got an unexpected keyword argument 'style'
Hi, I have tried to use mcu to plot spin polarized band structure. My vasprun.xml and OUTCAR were generated with VASP 5.4.4. When I type `import mcu` `mymcu=mcu.VASP()` It showed...
I faced the following error while trying to use mcu utility for plotting the electrostatic potential: locpot_data = np.float64(locpot_data).reshape(ngxyz, order='F') ValueError: cannot reshape array of size 24883344 into shape (240,240,216)...
Hi! First of all, this is **not an issue** report, but an improvement suggestion. I find `mcu` very useful for quick plots of PDOS obtained from VASP calculations. However, as...
For the cell-periodic parts `|m>, |n>` of Bloch wavefunctions, along some custom k-space path, I want to calculate the matrix element ` = /Enm` (where `Enm = En - Em`...
Do you have any advice on mitigating the following error? Code (from [https://hungqpham.com/mcu/plottingwfn.html](https://hungqpham.com/mcu/plottingwfn.html)): `import mcu mymcu = mcu.WAVECAR() unk = mymcu.get_unk() # Generate the unk` Error: `unk = mymcu.get_unk() #...
How to plot optical transition probability from WAVEDER file obtained during optical run in VASP?
Dear Quang Pham, I installed the "NumPy, matplotlib, spglib, scipy" libraries in the Anaconda environment. When I run the mcu / mcu / vasp / utils.py program to process WAVEDER...
Hello, I've been trying to calculate the spin-texture using mcu. I've followed what Is presented in the page for the MoS2 case but when I try to run my case...
- Band structures for up and down states on the same plot. - Band structures of different materials with the same BZ?
