Files prepared and density convergence / ELF calculation put into the queue on 32 nodes with 8 ppn and a walltime of 36 hours.

Density successfully converged after 15 SCF steps and ELF printed.
Final etot = -505.40478694000 Hartrees.
Final diff in etot = -1.319E-08.
nkpt = 258.
natom = 80.
nband = 144.
ngfft = 96 60 100.
ecut = 25 Hartrees.
Run on 32 nodes, 8 ppn.
It took 7377.9 seconds per processor = 2 hours 3 minutes
Size of abinit ELF output file: 4.8 mb
Size of ELF vesta file: 13.26 mb

Next step is to change the input file to read in the density, converge the wavefunction, and print the PDOS. I'm going to let iatsph and ratsph be set to default. Default iatsph goes from 1 to natsph, exactly as we want. Default ratsph sets all r to 2.0 Bohr for norm conserving pseudopotentials, which I believe we have. If the calculation is successful, we can tweak the ratsph and see what happens. The calculation is now the queue.

When run on 32 nodes, 8 ppn = 256 processors, calculation runs out of memory. Will rerun it with 64 nodes, 4 ppn = 256 processors while adding #PBS -l pvmem=5GB to the submission file.

The memory problems have been avoided and the PDOS has successfully calculated, however before the calculation can finish, the following error occurs:

At line 121 of file hdr_skip.F90 (unit = 12, file = 'mz133o_DOS_AT0004')
Fortran runtime error: Missing format for FORMATTED data transfer

Furthermore, the PDOS files for atoms 3 (the first of a group of oxygens) and 9 (the first of a group of carbons) are nowhere to be found, though in the log file it says they were written. The other nine printed PDOS files do appear to be good though, therefore I'm trying to rerun the calculation while only printing the PDOS file for atom 3 to see if we can "fill in the gaps", so to speak.

Atom 3 PDOS successfully calculated and printed individually. Here are the specs:
nkpt = 258.
natom = 80.
nband = 180.
ngfft = 96 60 100.
ecut = 25 Hartrees.
Run on 64 nodes, 4 ppn.
It took 11841.7 seconds per processor = 3 hours 17 minutes

I'm now calculating the PDOS for atom 9 too. Furthermore, I'm trying to calculate the PDOS for both atoms 3 and 9 for mz84 to try and reduce the number of steps required to "fill in" the PDOS.

PDOS for atom 9 successfully computed. The PDOS is complete!

Alex took a look at the abinit generated ELFs and the whole induced inert pair stuff is not at all present. Because we trust the ELFs from abinit a lot more than those from LMTO this means that this part of the story is simply gone. Kinda sucks, but it's better to be right.

I haven't really dug into the PDOS yet, however I did use it to calculate the band gap = 3.3599 eV compared to that of mz84 = 3.4022 eV.

Tried to calculate the orbital overlap, however I realized that at the maximum energy density is still nonzero, thus PDOS must be recalculated with more bands.

Finished calculating the PDOS with 200 bands. Here are the specs for the final calculation, whereby I printed PDOS for atoms 3 and 10:
nkpt = 258.
natom = 80.
nband = 200.
ngfft = 96 60 100.
ecut = 25 Hartrees.
Run on 64 nodes, 4 ppn.
It took 13911.0 seconds per processor = 3 hours 52 minutes

Te coordination examined with Shape. See Shape Calculations for more information.

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