Difference between revisions of "Tutorial-v.1.0.0"

Revision as of 12:23, 9 November 2017

Getting Started

Welcome to SALMON Tutorial!

In this tutorial, we explain the use of SALMON from the very beginning, taking a few samples that cover applications of SALMON in several directions. We assume that you are in the computational environment of UNIX/Linux OS. First you need to download and install SALMON in your computational environment. If you have not yet done it, do it following the instruction, download-v.1.0.0 and install and Run-v.1.0.0.

As described in Install and Run-v.1.0.0, you are required to prepare at least an input file and pseudopotential files to run SALMON. In the following, we present input files for several sample calculations and provide a brief explanation of the namelist variables that appear in the input files. You may modify the input files to execute for your own calculations. Pseudopotential files of elements that appear in the samples are also attached. We also present explanations of main output files.

We present 6 tutorials.

First 3 tutorials (Tutorial-1 ~ 3) are for an isolated molecule, acetylene C2H2. If you are interested in learning electron dynamics calculations in isolated systems, please look into these tutorials. In SALMON, we usually calculate the ground state solution first. This is illustrated in Tutorial-1. After finishing the ground state calculation, two tutorials of electron dynamics calculations are prepared. Tutorial-2 illustrates the calculation of linear optical responses in real time, obtaining polarizability and photoabsorption of the molecule. Tutorial-3 illustrates the calculation of electron dynamics in the molecule under a pulsed electric field.

Next 2 tutorials (Tutorial-4 ~ 5) are for a crystalline solid, silicon. If you are interested in learning electron dynamics calculations in extended periodic systems, please look into these tutorials. Since ground state calculations of small unit-cell systems are not computationally expensive and a time evolution calculation is usually much more time-consuming than the ground state calculation, we recommend to run the ground and the time evolution calculations as a single job. The following two tutorials are organized in that way. Tutorial-4 illustrates the calculation of linear response properties of crystalline silicon to obtain the dielectric function. Tutorial-5 illustrates the calculation of electron dynamics in the crystalline silicon induced by a pulsed electric field.

The final tutorial (Tutorial-6) is for an irradiation and a propagation of a pulsed light in a bulk silicon, coupling Maxwell equations for the electromagnetic fields of the pulsed light and the electron dynamics in the unit cells. This calculation is quite time-consuming and is recommended to execute using massively parallel supercomputers. Tutorial-6 illustrates the calculation of a pulsed, linearly polarized light irradiating normally on a surface of a bulk silicon.

C2H2 (isolated molecules)

Tutorial-1: Ground state of C2H2 molecule

In this tutorial, we learn the calculation of the ground state solution of acetylene (C2H2) molecule, solving the static Kohn-Sham equation.

Input files

To run the code, following files are used:

• You may download the above 3 files (zipped file) from:

Download zipped input and pseudopotential files

• You can view the input file C2H2_gs.inp:

View C2H2_gs.inp file

• In the input file C2H2_gs.inp, namelists variables are specified.

Most of them are mandatory to execute the ground state calculation. We present explanations of the namelist variables that appear in the input file in:

Explanation of '''C2H2_gs.inp''' file

This will help you to prepare the input file for other systems that you want to calculate. A complete list of the namelist variables that can be used in input files can be found at ???.

Output files

After the calculation, following output files are created in the directory that you run the code,

• You may download the above files (zipped file) from:

Download zipped output files

• Main results of the calculation such as orbital energies are included in C2H2-info.data.

You can see the file:

See C2H2-info.data file

• Explanations of the C2H2-info.data and other output files are described in:

Explanations for '''C2H2-infor.data''' and other output files

Images

We show several image files that are created from the output files. Links to the images are in the table below.

Sample-2: Polarizability and photoabsorption of C2H2 molecule

• input file (C2H2_rt_response.inp, File:C2H2 rt response v1 0 0.zip)
• pseudo potential files (C_rps.data, H_rps.data, File:Pseudopotentials C2H2.zip)
  • Explanations for C2H2_rt_response input files-v.1.0.0
• output files (C2H2-RT.data, C2H2-ALP.data, File:C2H2 response data v1 0 0.zip)
  • Explanations for C2H2_rt_response output files-v.1.0.0

Sample-3: Electron dynamics of C2H2 molecule under a pulsed electric field

• input file (C2H2_rt_pulse.inp, File:C2H2 rt pulse v1 0 0.zip)
• pseudo potential files (C_rps.data, H_rps.data, File:Pseudopotentials C2H2.zip)
  • Explanations for C2H2_rt_pulse input files-v.1.0.0
• output files (C2H2-RT.data, C2H2-ALP.data, File:C2H2 pulse data v1 0 0.zip)
  • Explanations for C2H2_rt_pulse output files-v.1.0.0

Crystalline silicon (periodic solids)

Sample-4: Ground state and dielectric function of crystalline silicon

• input file (Si_sc_response.inp)
• pseudo potential files ( Si_rps.dat)
  • Explanations for Si_response input files-v.1.0.0
• output files
  • Explanations for Si response output files-v.1.0.0

Sample-5: Ground state and electron dynamics in crystalline silicon under a pulsed electric field

• input file ( Si_sc_pulse.inp)
• pseudo potential files ( Si_rps.dat)
  • Explanations for Si_sc_pulse input files-v.1.0.0
• output files ( Si_sc_pulse.out, Si_sc_pulse_j_ac.out
  • Explanations for Si_sc_pulse output files-v.1.0.0

Light propagation in bulk silicon (Maxwell + TDDFT)

Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon

• input file ( Si_ms_pulse.inp)
• pseudo potential files ( Si_rps.dat)
  • Explanations for Si_ms input files-v.1.0.0
• output files(Si_ms_pulse.out, Si_ms_pulse_Ac_000000.out)
  • Explanations for Si_ms output files-v.1.0.0