Using Vesta

VESTA is another program (free to download) that can display the structure with the ELF isosurface. With VESTA, you are not limited to showing only one unit cell of your structure. However, VESTA requires the ELF data to be in a different format that the lmto program does not produce. There is a program that can convert the ELF data formatted for DataExplorer into an .xsf file, which can then be read into VESTA. This program can be found at http://nano.tu-dresden.de/~jkunstmann/software.html

Once the software is installed, copy the file lm2xsf into the directory that contains the CTRL and ELF (formatted for DataExplorer) files. Open the CTRL file and reduce VERBOS to 49. Run lmctl.run. Within the CTRL file, there are three grids composed of three vectors, defined under CATERGORIES SCTRUC, PLOT and SCELL. These vectors may or may not be identical in all three grids. In order for the ELF data to be properly aligned with the structure, you must make changes so that all three grids in those three CATEGORIES are identical. Most of the time, the SCTRUC and SCELL matrices will be the same while the PLOT matrix is different. If this is the case, change the PLOT matrix to match the other two. In doing so, the vectors in CATEGORY PLOT might be flipped. If this happens, be sure to also flip the corresponding number of grid points along those vectors, otherwise the resulting ELF data may look skewed. After these changes are made, run lm.run again to regenerate the RHO and ELF files with from the newly updated CTRL file. To avoid wasting computation time needed to re-run the ELF calculations, these matrices can be changed before running lm.run the first time.

The lm2xsf program first reads the RHO file instead of the ELF file. This will result in displaying a charge density isosurface instead of the ELF. To fix this, rename RHO (ex RHO.hidden) so that lm2xsf cannot read the charge density data. Then run the lm2xsf program (type ./lm2xsf). This should produce a file called this.xsf/gzip. This is a condensed file - to unzip it, type gunzip this.xsf. The resulting file, this.xsf can be read into VESTA.

NOTE The .xsf file is fairly large and may take a long time to download remotely. Copying the file locally to a flashdrive to transfer to a computer with VESTA or using a less fine of a grid when running lm.run can save some time.

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