quantumnerd / quantum-espresso-tutorial-2019-projects

Quantum-Espresso-Tutorial-2019-Projects

Here are the input and output files of the Quantum Espresso tutorial in youtube channel "QuantumNerd". You are very welcome to visit the channel: https://www.youtube.com/channel/UCgQPek4ZSo_yL7wEjIhxvfA

The structure may be a little bit different than in the youtube playlist, but it should not be difficult to find the corresponding project according to the title of the folder. If you cannot find a certain file or you find some mistake, please feel free to comment in my youtube tutorial.

Some utility tools can be found in the folder tools, including:

1. cp2xsf.f90 for outputing .asxf animation in a cp.x simulation
2. Bands.py for plotting the band structure

quantum-espresso-tutorial-2019-projects's Issues

QE issue in terminal

hi every body . can you help me solve this?

**user1@user1-ThinkPad-E520:$ cd /home/user1/Desktop/qe/SCF
user1@user1-ThinkPad-E520:/Desktop/qe/SCF$ mpirun -np 2 pw.x < Sample-1.pw.in > Sample-1.pw.out

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

user1@user1-ThinkPad-E520:~/Desktop/qe/SCF$**

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NiO band structure caculation pbe+U

I tried NiO band structure calculation by using PBE+U but i am not able to complete this tbecause i m facing some issue in bands calculation. The error that i am getting is " The bands code with constrained magnetization has not been tested". I don't understand this error?

NiO _Band_structure_calculation

i tried to calculate the band structure of NiO using LDA+U, but I am facing one issue "The band code with constraint magnetization has not been tested".This error showing when i am doing post-processing calculation.

Quantum espresso series

Hi!

Thanks for sharing your knowledge of quantum espresso! Would you consider expanding the series to add one more episode addressing the issue of imposing magnetic order in systems with spin-orbit coupling?