Difference between revisions of "Samples"
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* output files ([[C2H2.info]], [[dns.cube]], [[elf.cube]], [[psi1.cube]], [[dos.data]], [[pdos1.data]]) | * output files ([[C2H2.info]], [[dns.cube]], [[elf.cube]], [[psi1.cube]], [[dos.data]], [[pdos1.data]]) | ||
** [[Explanations for C2H2_gs output files]] | ** [[Explanations for C2H2_gs output files]] | ||
| − | * images generated by cube files (from left, | + | * images generated by cube files (from left, highest occupied molecular orbital (HOMO), electron density, electron localization function (ELF)) |
[[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]] | ||
Revision as of 20:37, 13 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, dns.cube, elf.cube, psi1.cube, dos.data, pdos1.data)
- images generated by cube files (from left, highest occupied molecular orbital (HOMO), electron density, electron localization function (ELF))
Sample-2: Polarizability of C2H2 molecule
- input file (C2H2_rt_response.inp)
- 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)
- 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 (aaa, bbb, ccc)
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 (aaa, bbb, ccc)
Sample-6: Coupled multiscale calculation of electrons and electromagnetic fields in crystalline silicon
- input file (Si_ms.inp)
- pseudo potential files (Si_rps.dat)
- output files (aaa, bbb, ccc)
