Original Calculations Mz10 083

Calculations with the cations required increasing OMMAX1 and OMMAX2 to .18 .20 .22 and .45 .50 .55, respectively.
RMAXS was increased to 5.

Calculations without the cations only required increasing RMAXS to 5.

Issue with finding ELF max:

Three .xsf files were made. One was made (/mz10-083/nc/VESTA2) without setting the STRUC grid to match the PLOT grid in the CTRL file before running ./lm2xsf. This, as expected, resulted in the ELF data not being properly displayed over the structure in VESTA (determined by comparing plotting ELF data in DataExplorer). The second was made (/mz10-083/nc/VESTA) by changing the STRUC grid in the CTRL just prior to running ./lm2xsf. The third was made (/mz10-083/nc_VESTA2) by editing the CTRL before even calculating/creating the ELF file (before running lm.run). Both the second and the third .xsf files produced identical plots in VESTA, which matched with the DataExplorer plot. integrate_charge.pl was run for each of the two ELF/RHO file pairs. The same ELF maximum was found at the same coordinates. The coordinates were plotted as a hydrogen atom in DataExplorer. The ELF maximum found in integrate_charge.pl corresponds to the maximum in the lone pair, however the coordinates given, when plotted in DataExplorer, are not within the lone pair.

Calculations should be run again, so that PLAT in STRUC is fixed, and PLOT and SCELL are set equal to PLAT (mz10-083/nc_VESTA3).

The brute force method may need to be used for this compound.

Unless otherwise stated, the content of this page is licensed under Creative Commons Attribution-ShareAlike 3.0 License