Mz83

12/6/10:
Density successfully converged after 14 SCF steps.
Final etot = -2.51525521074887E+02 Hartrees.
Final diff in etot = 1.281e-8.
nkpt = 432.
natom = 38.
ngfft = 60 64 75.
ecut = 25 Hartrees.
Run on 32 nodes, 8 ppn.
It took 1001.66 seconds per processor = 17 minutes.

12/11/10:
Wavefunction successfully converged and ELF printed.
It took 812.9 seconds per processor = 14 minutes
NOTE: It appears that the ELF was written before the WFK was converged. Can I print the ELF in the first step?
Yes, ELF successfully printed in the first step with mz287. Good to know!
Size of abinit ELF output file: 2.5 mb
Size of ELF vesta file: 6.7 mb

3/7/11:

Elf maximum found:

nGrid = < 75 , 64 , 60 >
max ELF = 9.99407278298541E-01
location = < 37 , 14 , 53 >

Therefore fractional coordinates of the maximum = 37/75, 14/64, 53/60 = 0.493333333, 0.21875, 0.883333333

3/29/11:
Calculated I-Hirshfeld charges. For more info, see Hirschfeld-I analysis.

3/30/11:
Reconverged the density with the large-core Te psp in order to allow for I-H charges to be calculated that can be compared to those for 318 and 358 whereby the large-core psp was used. Specs:

Density successfully converged after 16 SCF steps.
Final etot = -413.74031361935 Hartrees.
Final diff in etot = -2.274E-09.
nkpt = 432.
natom = 38.
ngfft = 60 64 75.
ecut = 25 Hartrees.
Run on 32 nodes, 8 ppn.
It took 1327.7 seconds per processor = 22 minutes 8 seconds.

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