Difference between revisions of "Tutorial-v.1.0.0"

Revision as of 14:44, 30 October 2017

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 (psi5.cube, dns.cube, elf.cube, dos.data, pdos1.data)
  • 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 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)
  • 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)
  • 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