LPHON DISPERSION - Revision history

Tal at 09:16, 20 July 2022

2022-07-20T09:16:37Z

← Older revision		Revision as of 09:16, 20 July 2022
Line 7:		Line 7:
	----		----

	After the computation of the force constants using finite differences ({{TAG\|IBRION}}=5,6) or density functional perturbation theory ({{TAG\|IBRION}}=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting {{TAG\|LPHON_DISPERSION}}=.TRUE.		After the computation of the force constants using finite differences ({{TAG\|IBRION}}=5,6) or density-functional perturbation theory ({{TAG\|IBRION}}=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting {{TAG\|LPHON_DISPERSION}}=.TRUE.
	{{NB\|mind\| Only available as of VASP 6.3.2.}}		{{NB\|mind\| Only available as of VASP 6.3.2.}}

Tal at 09:12, 20 July 2022

2022-07-20T09:12:54Z

← Older revision		Revision as of 09:12, 20 July 2022
Line 7:		Line 7:
	----		----

	After the computation of the force-constants using finite differences ({{TAG\|IBRION}}=5,6) or density functional perturbation theory ({{TAG\|IBRION}}=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting {{TAG\|LPHON_DISPERSION}}=.TRUE.		After the computation of the force constants using finite differences ({{TAG\|IBRION}}=5,6) or density functional perturbation theory ({{TAG\|IBRION}}=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting {{TAG\|LPHON_DISPERSION}}=.TRUE.
	{{NB\|mind\| Only available as of VASP 6.3.2.}}		{{NB\|mind\| Only available as of VASP 6.3.2.}}

Miranda.henrique at 08:26, 20 July 2022

2022-07-20T08:26:11Z

← Older revision		Revision as of 08:26, 20 July 2022
Line 12:		Line 12:
	==Related tags and articles==		==Related tags and articles==
	{{FILE\| QPOINTS}},		{{FILE\| QPOINTS}},
	~~{{TAG \| LPHON_DISPERSION}},~~
	{{TAG \| PHON_NWRITE}},		{{TAG \| PHON_NWRITE}},
	{{TAG \| LPHON_POLAR}},		{{TAG \| LPHON_POLAR}},

Miranda.henrique at 08:25, 20 July 2022

2022-07-20T08:25:00Z

← Older revision		Revision as of 08:25, 20 July 2022
Line 1:		Line 1:
			{{DISPLAYTITLE:LPHON_DISPERSION}}
	{{TAGDEF\|LPHON_DISPERSION\|.TRUE. {{!}} .FALSE. }}		{{TAGDEF\|LPHON_DISPERSION\|.TRUE. {{!}} .FALSE. }}
	{{DEF\|LPHON_DISPERSION\|.FALSE.\|}}		{{DEF\|LPHON_DISPERSION\|.FALSE.\|}}
Line 16:		Line 17:
	{{TAG \| PHON_DIELECTRIC}},		{{TAG \| PHON_DIELECTRIC}},
	{{TAG \| PHON_BORN_CHARGES}},		{{TAG \| PHON_BORN_CHARGES}},
	{{TAG \| PHON_G_CUTOFF~~}},~~		{{TAG \| PHON_G_CUTOFF}}
	~~{{TAG \| PHON_DOS}},~~
	~~{{TAG \| PHON_SIGMA}},~~
	~~{{TAG \| PHON_NEDOS~~}}

	{{sc\|LPHON_DISPERSION\|Examples\|Examples that use this tag}}		{{sc\|LPHON_DISPERSION\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Phonons]]		[[Category:INCAR tag]][[Category:Phonons]]

Miranda.henrique: /* Related tags and articles */

2022-07-19T13:51:05Z

Miranda.henrique: /* Related tags and articles */

2022-07-19T13:50:37Z

Miranda.henrique: Created page with "{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_DISPERSION|.FALSE.|}} Description: {{TAG|LPHON_DISPERSION}} requests the calculation of the phonon dispersion al..."

2022-07-19T13:18:35Z

Created page with "{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_DISPERSION|.FALSE.|}} Description: {{TAG|LPHON_DISPERSION}} requests the calculation of the phonon dispersion al..."

New page

{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }}
{{DEF|LPHON_DISPERSION|.FALSE.|}}

Description: {{TAG|LPHON_DISPERSION}} requests the calculation of the phonon dispersion along the q-point path supplied in file {{TAG|QPOINTS}} (same format as {{FILE|KPOINTS}}).

----

After the computation of the force-constants using finite differences ({{TAG|IBRION}}=5,6) or density functional perturbation theory ({{TAG|IBRION}}=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting {{TAG|LPHON_DISPERSION}}=.TRUE.
{{NB|mind| Only available as of VASP 6.3.2.}}

==Related tags and articles==
{{FILE| QPOINTS}},
{{TAG | LPHON_DISPERSION}},
{{TAG | PHON_NWRITE}},
{{TAG | LPHON_POLAR}},
{{TAG | PHON_DIELECTRIC}},
{{TAG | PHON_BORN_CHARGES}},
{{TAG | PHON_G_CUTOFF}},
{{TAG | PHON_DOS}},
{{TAG | PHON_SIGMA}},
{{TAG | PHON_NEDOS}}

{{sc|LPHON_DISPERSION|Examples|Examples that use this tag}}

----

[[Category:INCAR tag]][[Category:Phonons]]

← Older revision		Revision as of 13:51, 19 July 2022
Line 20:		Line 20:
	{{TAG \| PHON_SIGMA}},		{{TAG \| PHON_SIGMA}},
	{{TAG \| PHON_NEDOS}}		{{TAG \| PHON_NEDOS}}


	{{sc\|LPHON_DISPERSION\|Examples\|Examples that use this tag}}		{{sc\|LPHON_DISPERSION\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Phonons]]		[[Category:INCAR tag]][[Category:Phonons]]

← Older revision		Revision as of 13:50, 19 July 2022
Line 23:		Line 23:

	{{sc\|LPHON_DISPERSION\|Examples\|Examples that use this tag}}		{{sc\|LPHON_DISPERSION\|Examples\|Examples that use this tag}}

	~~----~~

	[[Category:INCAR tag]][[Category:Phonons]]		[[Category:INCAR tag]][[Category:Phonons]]