Difference between revisions of "Tutorial-v.1.0.0"
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* pseudo potential files ([[C_rps.data]], [[H_rps.data]], [[File:pseudopotentials_C2H2.zip|Pseudopotentials_C2H2.zip]]) | * pseudo potential files ([[C_rps.data]], [[H_rps.data]], [[File:pseudopotentials_C2H2.zip|Pseudopotentials_C2H2.zip]]) | ||
** [[Explanations for C2H2_gs input files-v.1.0.0]] | ** [[Explanations for C2H2_gs input files-v.1.0.0]] | ||
| − | * an output file ([[C2H2_v1_0_0.info|C2H2.info]], [[File:C2H2_info_v1_0_0.zip|C2H2_info_v1_0_0.zip]]) and additional output files ([[ | + | * an output file ([[C2H2_v1_0_0.info|C2H2.info]], [[File:C2H2_info_v1_0_0.zip|C2H2_info_v1_0_0.zip]]) and additional output files ([[File:C2H2_gs_output_v1_0_0.zip|C2H2_gs_output_v1_0_0.zip]]) |
** [[Explanations for C2H2_gs output files-v.1.0.0]] | ** [[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) | * images generated by cube files (psi: highest occupied molecular orbital (HOMO), dns: electron density, ELF: electron localization function) | ||
Revision as of 15:19, 30 October 2017
Contents
- 1 Sample-1: Ground state of C2H2 molecule
- 2 Sample-2: Polarizability of C2H2 molecule
- 3 Sample-3: Electron dynamics of C2H2 molecule under pulsed electric field
- 4 Sample-4: Ground state and dielectric function of crystalline silicon
- 5 Sample-5: Ground state and electron dynamics of crystalline silicon under pulsed electric field
- 6 Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon
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)
- an output file (C2H2.info, File:C2H2 info v1 0 0.zip) and additional output files (File:C2H2 gs output v1 0 0.zip)
- 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)
- output files (C2H2-RT.data, C2H2-ALP.data, File:C2H2 response data v1 0 0.zip)
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)
- output files (C2H2-RT.data, C2H2-ALP.data, File:C2H2 pulse data v1 0 0.zip)
Sample-4: Ground state and dielectric function of crystalline silicon
- input file (Si_sc_response.inp)
- pseudo potential files ( Si_rps.dat)
- output files
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)
- output files ( Si_sc_pulse.out, Si_sc_pulse_j_ac.out
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)
- output files(Si_ms_pulse.out, Si_ms_pulse_Ac_000000.out)
