6.19. Solid ‣ FDMNES menu

It is a menu related to FDMNES.

The method of installing FDMNES is described in Installing Winmostar and solvers.

6.19.1. Configure

Set the calculation condition of FDMNES. To set up the calculations immediately after setting Run button, once to return to the main window please press OK button.

See Run for behavior when clicking Run.

Return to the default state with Reset button.

Target Atom

Specify the atom (Absorber) of the XANES spectrum measurement target. Clicking the Set Atom button will set the atom with the marker in the main window. .

Edge

Select the electron shell of the XANES spectrum you want to obtain.

Range

Specify the range of the XANES spectrum you want to acquire.

Cluster Radius

Specify the radius of the cluster created by expanding the simulation cell (supercell) inside FDMNES. The larger this value is, the closer the bulk state is, but the processing speed decreases.

Method

Select the calculation method.

Convolution

Obtain convoluted broadened spectrum with Lorentz function.

Calc LDOS

The local density of states (LDOS) is output into a file whose file name suffix is _sd*.txt.

Definition for Energy

Specify the horizontal axis (energy) definition when displaying XANES spectrum.

6.19.2. Run

Run FDMNES.

Following file will be generated with execution. (Only major files are shown) As an example, the file/folder name when the input file is cu.fdmnes is also shown.

type	Description
log file cu.log	Calculation log file.
bat file cu.bat	It is a batch file for running FDMNES.
conv file cu_conv.txt	XANES This is a text file containing data such as spectra.

The job is run through Winmostar Job Manager.

6.19.3. Opem Log File (log)

Open the log file with a text editor.

6.19.4. Analyses

6.19.4.1. XANES Spectrum

Select the conv file ( *_conv.txt ) and display the XANES spectrum.