Project

Input files and output files associated with a structure information file are managed as a “project”.

Open a structure information file in Explorer to launch the new project tab.

Selecting calculation engine

Click Change calculator from the menu on the lower left. Select a calculation engine from available options that you’d like to use for the analysis.

Then, select an editer mode from the menu on the lower right to create the input file which corresponds to the functionality of the selected calculation engine.

Calculation engine	Editor mode
Advance/PHASE	(The PHASE-Viewer is launched to open the project.)
Quantum ESPRESSO	Geometry	atomic/crystal structure / pseudo potential settings
	SCF	self consistent field calculation
	Optimize	first principle structure optimization
	MD	first principle molecular dynamics
	DOS	density of states calculation
	Band	band calculation
	TD-DFT	time dependent density functional theory
	XAFS	X-ray absorption fine structure calculation
	Phonon	phonon calculation
	Ph. Dispersion	phonon density of states / band calculation
	NEB	Nudged Elastic Band method
LAMMPS	Geometry	atomic / crystal structure settings
	Force-Field	force field settings
	Scheme	calculation scheme settings
	Option	optional operations
	User’s	user’s additional commands / variables to output and plot settings
ThreeBodyTB	Geometry	atomic / crystal structure settings
	SCF	SCF calculation (versatile tight-binding method)
	Optimize	structure optimization
	DOS	density of states calculation
	Band	band calculation
Metropolis w/ NNP	generate structures by Metropolis method (cooperation function with Advance/NeuralMD )
SLHMC	create a force field using the self-learning hybrid Monte Carlo method (collaboration function with Advance/NeuralMD )

When you select the calculation engine and the editor mode, corresponding setting items are displayed in editor panel on the right side.

Saving project

A newly opened project is not saved automatically. To save it, click Save from the menu on the lower left, then specify the name and the location for saving. The project name will be displayed on the tab.

You will be prompted to save the project if you attempt to run the calculation in an unsaved project or try to close a tab with unsaved changes.

Note

On Windows, if you perform a Quantum ESPRESSO calculation locally, the project must be saved on the C drive (due to Quantum ESPRESSO’s specifications).

This limitation can be circumvented using a junction. You can set it up by executing commands as shown in the example below. When you save data in the ext folder on NanoLabo, the actual data will be stored in the nanolaboData folder.

Also on Linux, by using simbolic link, you can manege a folder outside of .nanolabo as if it were inside .nanolabo.

Windows

mkdir D:\nanolaboData
mklink /J C:\Users\username\.nanolabo\ext D:\nanolaboData

Linux

mkdir /home/username/nanolaboData
ln -s /home/username/nanolaboData /home/username/.nanolabo/ext

Shortcut keys list

Operation
Save project	Ctrl + S
Go back (arrow button on lower left)	Ctrl + ←
Screenshot (save as image)	PrintScreen

^* For macOS, replace Ctrl → command .