Difference between revisions of "Tutorial-v.1.0.0"

Revision as of 10:34, 8 November 2017

In this tutorial, we explain the use of SALMON from the very beginning, taking a few examples 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. You may find detailed instruction in 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 input file and pseudopotential files to run SALMON. In the following, we present input files for several example calculations. We provide a brief explanation of the namelists that appear in the input files. Pseudopotential files of elements that appear in the example are also attached. We also present main output files and explain what they include.

You can run SALMON at your own environment just getting files from this page. You may also be able to modify the input file reading the explanation of the namelists.

We present 6 samples. First 3 samples are for an isolated molecule, acetylene C2H2. If you are interested in learning electron dynamics calculations in isolated systems, please look into these samples. In SALMON, we usually calculate the ground state DFT solution first. This is shown in Sample-1. After finishing the ground state calculations, two samples of electron dynamics calculations are prepared. Sample-2 shows the calculation of linear optical responses in real time, getting polarizability and photoabsorption of the molecule.

Sample-1: Ground state of C2H2 molecule

• input file (C2H2_gs.inp, File:C2H2 gs v1 0 0.zip)
• pseudo potential files (C_rps.data, H_rps.data, File:Pseudopotentials C2H2.zip)
  • Explanations for C2H2_gs input files-v.1.0.0
• an output file (C2H2.info, File:C2H2 info v1 0 0.zip) and additional output files (File:C2H2 gs output v1 0 0.zip)
  • Explanations for C2H2_gs output files-v.1.0.0
• images generated by cube files (psi: highest occupied molecular orbital (HOMO), dns: electron density, ELF: electron localization function)

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 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

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 of crystalline silicon under 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

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