Band structure and charge density in 110 plane of Si

This example illustrates how to use Quantum Espresso and postprocessing codes

to make a contour plot in the [110] plane of the charge density for Si
to plot the band structure of Si.

The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file)

make a self-consistent calculation (input=si.scf.in, output=si.scf.out)
run the postprocessing program pp.x (input=si.pp_rho.in, output=si.pp_rho.out) in order to extract a 2D cut of the charge density. See INPUT_PP for details of the input.
run plotrho.x program (input=si.plotrho.in, output=si.plotrho.out) in order to produce a postscript file: si.rho.ps.
make a non self-consistent calculation including more bands (nbnd=8). (input=si.band.in, output=si.band.out)
run program bands.x that extracts the eigenvalues, tries to determine the correct crossing (based on the character of the bands), writes bands to a file (sibands.dat). (input=si.bands.in, output=si.bands.out)
run program plotband.x that reads the file produced by bands.x and produces a postscript plot file (sibands.ps)

Results

Model New Results

Software Used

Quantum Espresso

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes. The Quantum ESPRESSO distribution consists of a core set of components (e.g. PWscf and CP), and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components.

For more details see Quantum Espresso .

CloudShell

CloudShell allow users to access a bash shell on a terminal emulator or execute a bash shell script either on a cloud based single node high performance computing (HPC) server or on the master node of autoscaling HPC cluster started on Kogence platform.

CloudShell cannot be invoked on the compute nodes of the cluster. Although, CloudShell can be used to run a shell script on the master node of the cluster that in can turn send job to the compute nodes of the cluster. Please see the documentation of relevant software application/simulator/solver on Kogence (Software Library) for the details on how to use CloudShell to schedule jobs on the compute nodes of an autoscaling HPC cluster on Kogence platform.

Using CloudShell on Kogence

To see detailed step-by-step instructions on how to use CloudShell on Kogence free cloud supercomputing platform [click here]. First create or copy an existing Model (see Model Library) on Kogence. Select your cloud cluster hardware on the Cluster tab on the top NavBar. Create your own custom software applications stack by selecting desired software on the Stack tab on the top NavBar. You can search and select CloudShell if you need a shell terminal or if you need to run a shell script. From the dropdown menu, select a binary. CloudShell has 2 binaries:

shell-terminal: On the empty textbox next the binary dropdown menu, type the name of the terminal emulator you want. Currently, Kogence supports following terminal emulators
1. gnome-terminal: You can find more information here.
2. xterm: You can find more information here
bash-shell: On the empty textbox next the binary dropdown menu, type the name of your shell script. Make sure your shell script is available under the Files tab of your Model before you Run your Model.

For more details see CloudShell .

Gnuplot

Gnuplot is a portable command-line driven graphing utility. It is also used as a plotting engine by third-party applications like Octave. Gnuplot supports many different types of 2D and 3D plots. See the representative examples here. On Kogence, Gnuplot is used in several example workflows using Quantum Espresso.

For more details see Gnuplot .

Related Models

Following are some related models available for cloning/copying by anyone: