Difference between revisions of "Samples"
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* output files ([[media:C2H2.info|C2H2.info]], [[media:Psi5.cube|psi5.cube]], [[media:Dns.cube|dns.cube]], [[media:Elf.cube|elf.cube]], [[media:Dos.data|dos.data]], [[media:Pdos1.data|pdos1.data]]) | * output files ([[media:C2H2.info|C2H2.info]], [[media:Psi5.cube|psi5.cube]], [[media:Dns.cube|dns.cube]], [[media:Elf.cube|elf.cube]], [[media:Dos.data|dos.data]], [[media:Pdos1.data|pdos1.data]]) | ||
** [[Explanations for C2H2_gs output files]] | ** [[Explanations for C2H2_gs output files]] | ||
| − | * 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) |
[[File:HOMO.png#file|300px]][[File:Dns.png#file|300px]][[File:Elf.png#file|300px]] | [[File:HOMO.png#file|300px]][[File:Dns.png#file|300px]][[File:Elf.png#file|300px]] | ||
Latest revision as of 16:18, 30 June 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)
- pseudo potential files (C_rps.dat, H_rps.dat)
- output files (C2H2.info, psi5.cube, dns.cube, elf.cube, dos.data, pdos1.data)
- 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)
- pseudo potential files (C_rps.dat, H_rps.dat)
- output files (C2H2-RT.data, C2H2-ALP.data)
Sample-3: Electron dynamics of C2H2 molecule under pulsed electric field
- input file (C2H2_rt_pulse.inp)
- pseudo potential files (C_rps.dat, H_rps.dat)
- output files (C2H2-RT.data, C2H2-ALP.data)
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)
