Dear Gregor,

Thanks for your informative reply.
This is one example of converged n_mmp_mat_out file:
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.9650229579934 0.0000000000000 0.0006921575532 0.0003264847363 -0.0000063916136
0.0000208450048 -0.0171859566023 -0.0000727224231 -0.0000271591657 0.0000460250352 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0006921575532 -0.0003264847363 0.9790484618648 0.0000000000000 -0.0001440115157
-0.0000878947508 -0.0001345577636 -0.0001574148174 0.0171257879093 -0.0000733441570 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0000063916136 -0.0000208450048 -0.0001440115157 0.0000878947508 0.9683307845959
0.0000000000000 -0.0001560166878 -0.0000494300783 0.0000519708568 0.0000073922901 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0171859566023 0.0000727224231 -0.0001345577636 0.0001574148174 -0.0001560166878
0.0000494300783 0.9788307393135 0.0000000000000 0.0006973627978 0.0003192909108 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 -0.0000271591657 -0.0000460250352 0.0171257879093 0.0000733441570 0.0000519708568
-0.0000073922901 0.0006973627978 -0.0003192909108 0.9655559527578 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000

14 lines for spin_up of one atom. I have two questions: 1) why code is occupying the outer column (0.9683307845959) which it should be zero in principle?
2) The sequence of filling d-orbital seems to be like: column3-row3, coulmn5-row5, column7-row7, column2-row10, coulmn4-row12. Could you please tell me which one is dx2-y2 or dz2 or dxy, dxz and dyz?

Thanks for your consideration!

Best regards,
Mohammad

Many thanks for your response. 20 atoms I would say.

Could you please check the attached files?

Dear Daniel,

Many thanks for your reply. I have attached the inp.xml file.
I get two nodes and each node has 12 cores.
#SBATCH -N 2
#SBATCH --ntasks-per-node=12
export OMP_NUM_THREADS=1
srun fleur_MPI_MaXR5_th1

The calculations crash after 2 minutes.

Best,
Mohammad

Dear Daniel,

Many thanks for your reply.

Best,
Mohammad

Dear Gregor,

Many thanks for your reply! It works.

Best,
Mohammad