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
user1@user1-ThinkPad-E520:
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$**
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?
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?
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.
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