A 'nscf' calculation assumes that the k-point grid covers the
Irreducible Brillouin Zone computed with the crystal symmetry. If your
grid covers the IBZ computed for a higher symmetry, the missing k-points
will be added. Use calculation='bands' or disable the symmetry check on
k-points if you w
Dear users,
I am new to qe and w90.
After a scf calculation, I performed a nscf calculation using a 10 10 1
grid.
K_POINTS {crystal}
100
0. 0. 0. 1.00e-02
0. 0.1000 0. 1.00e-02
0. 0.2000 0. 1.00e-02
...
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On 4/14/24 15:25, Bhargab Kakati wrote:
mpirun -np 8 /home/cmsgpu/softwares/qe-7.3-no-openmp/qe-7.3/bin/pw.x
Fe.scf.out | tee error.txt
you should look into the output (Fe.scf.out) in order to figure out the
"true" error. The lines below do not contain any useful information
Paolo
On 4/11/24 20:45, Sitangshu Bhattacharya wrote:
*** An error occurred in MPI_Init_thread
*** on a NULL communicator
*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
***and potentially your MPI job)
Occasionally I also encounter this problem: there is some mismatch
betw
