Mz11 237

6/16/11
I created the .in file for mz11-237 according to the space group information table on ABINIT's website. However, the program would not accept the job, as the symmetry builder was coming up with 116 atoms in the unit cell, where as I had entered natom 120. This problem was resolved after discussion with Alex, where it was noted that the ABINIT space group table resolved gave a guideline for natom without considering the effects of atom lying on special positions in the unit cell, whereas the internal symmetry builder does, leading to this internal discrepancy. As such, it is recommended that before determining natom using the ABINIT table, the .cif file and atom positions should be checked against the International Tables of Crystallography to ensure the symmetry and thus number of atoms is applied correctly.
6/23/11
I came back to this file, and tried to run it, to no avail. The log file reports a bug where the number of k-points generated is not equal to the nkptlatt*nshiftk. I'll have to ask Josh about this one.

1/6/12
It has been a long time since I updated the Wiki, so I'll begin here. We were able to solve the k-points bug by setting the nshiftk tag to 1, instead of the usual 4. This due to the symmetry relation between the space group and number of grid shifts to fully populate the Monkhorst-Pack grid.

H-I analysis was completed successfully on Carver using the DEN file output by this calculation.

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