Posts: 13
| Last online: 10.18.2024
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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
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Many thanks for your response. 20 atoms I would say.
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Could you please check the attached files?
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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
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Dear Daniel,
Many thanks for your reply.
Best, Mohammad
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Dear Gregor,
Many thanks for your reply! It works.
Best, Mohammad
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