Messages

121

Future Releases / import xyz file in VNL by drag and drop.

« on: February 3, 2009, 03:03 »

I got the request about the function of VNL from my customer.

In current version of VNL, it's only way (?) to import xyz file in VNL as follows:
1. activate "Result Browser",
2. press "Open" button of "Result Browser" window and select xyz file.
It sounds somewhat messy.

If one can import xyz file in VNL by drag and drop directly, it's very  useful.
I guess this improvement is not trivial because xyz format is often used and it's also true for other format like CIF.

122

General Questions and Answers / Re: Some questions about "MolecularEnergySpectrum"

« on: January 6, 2009, 01:58 »

According to the ATK manual, "The energy zero-level for the molecular spectrum is chosen at the vacuum level (so not the Fermi level) ".
(See The ATK manual top/index/calculateMolecularEnergySpectrum)
If you want to know the HOMO and the LUMO level, you should look at the total number of electron or the output of "calculateEigenstateOccupations" in the system.

I show the example, which is the calculation for DTB(see attached).
The total number of electron is 42, so the 20th level( = -4.4699eV) is HOMO and the 21st level( = -1.1254eV) is LUMO.
And the Fermi energy is -2.2612eV, that is between HOMO and LUMO.