Alpha-AlF3 - Revision history

Karsai: /* Download */

2019-11-14T13:15:15Z

Download

← Older revision		Revision as of 13:15, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~AlF3_NMR.tgz AlF3_NMR.tgz]		[[Media:AlF3_NMR.tgz\| AlF3_NMR.tgz]]
	----		----

	[[Category:Examples]]		[[Category:Examples]]

Karsai: /* Download */

2019-11-14T13:14:35Z

Download

← Older revision		Revision as of 13:14, 14 November 2019
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	[http://www.vasp.at/vasp-workshop/examples/AlF3_NMR.tgz AlF3_NMR.tgz]		[http://www.vasp.at/vasp-workshop/examples/AlF3_NMR.tgz AlF3_NMR.tgz]
	----		----
	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

	[[Category:Examples]]		[[Category:Examples]]

Karsai at 14:58, 14 March 2017

2017-03-14T14:58:22Z

← Older revision		Revision as of 14:58, 14 March 2017
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	0.750000000 0.822499990 0.750000000		0.750000000 0.822499990 0.750000000
	</pre>		</pre>

	~~== Used INCAR Tags ==~~
	{{TAG\|DQ}},{{TAG\|EDIFF}},{{TAG\|EDIFFG}},{{TAG\|EMAX}},{{TAG\|EMIN}},{{TAG\|ENCUT}},{{TAG\|GGA}},{{TAG\|IALGO}},{{TAG\|IBRION}},{{TAG\|ICHARG}},{{TAG\|ICHIBARE}},{{TAG\|INIWAV}},{{TAG\|ISIF}},{{TAG\|ISMEAR}},{{TAG\|ISPIN}},{{TAG\|ISTART}},{{TAG\|ISYM}},{{TAG\|LCHIMAG}},{{TAG\|LEFG}},{{TAG\|LNMR_SYM_RED}},{{TAG\|LREAL}},{{TAG\|LWAVE}},{{TAG\|NBANDS}},{{TAG\|NEDOS}},{{TAG\|NLSPLINE}},{{TAG\|NSW}},{{TAG\|POTIM}},{{TAG\|PREC}},{{TAG\|QUAD_EFG}},{{TAG\|SYSTEM}}

	== Download ==		== Download ==

Karsai at 13:40, 14 March 2017

2017-03-14T13:40:23Z

← Older revision		Revision as of 13:40, 14 March 2017
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	{{TAGBL\|SYSTEM}} = Al F3		{{TAGBL\|SYSTEM}} = Al F3

	{{TAGBL\|GGA}} = PE		{{TAGBL\|GGA}} = PE
	{{TAGBL\|ISTART}} = 1		{{TAGBL\|ISTART}} = 1
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	Electronic minimisation		Electronic minimisation
	{{TAGBL\|IALGO}} = 38		{{TAGBL\|IALGO}} = 38

	{{TAGBL\|LWAVE}} = .TRUE.		{{TAGBL\|LWAVE}} = .TRUE.

	{{TAGBL\|EMIN}} = -20.0		{{TAGBL\|EMIN}} = -20.0
	{{TAGBL\|EMAX}} = 10.0		{{TAGBL\|EMAX}} = 10.0
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	{{TAGBL\|ISMEAR}} = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small		{{TAGBL\|ISMEAR}} = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
	{{TAGBL\|EDIFF}} = 1E-9 # you'd need much smaller EDIFFs.		{{TAGBL\|EDIFF}} = 1E-9 # you'd need much smaller EDIFFs.

	{{TAGBL\|LCHIMAG}} = .TRUE. # to switch on linear response for chemical shifts		{{TAGBL\|LCHIMAG}} = .TRUE. # to switch on linear response for chemical shifts
	{{TAGBL\|DQ}} = 0.001 # often the default is sufficient		{{TAGBL\|DQ}} = 0.001 # often the default is sufficient

Karsai at 13:36, 14 March 2017

2017-03-14T13:36:33Z

← Older revision		Revision as of 13:36, 14 March 2017
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	{{TAGBL\|SYSTEM}} = Al F3		{{TAGBL\|SYSTEM}} = Al F3

	GGA = PE		{{TAGBL\|GGA}} = PE
	ISTART = 1		{{TAGBL\|ISTART}} = 1
	ICHARG = 0		{{TAGBL\|ICHARG}} = 0
	INIWAV = 1		{{TAGBL\|INIWAV}} = 1
	LREAL = AUTO		{{TAGBL\|LREAL}} = AUTO
	ISYM = 2		{{TAGBL\|ISYM}} = 2
	ISPIN = 1		{{TAGBL\|ISPIN}} = 1

	Ionic minimisation		Ionic minimisation
	NSW = 0		{{TAGBL\|NSW}} = 0
	ISIF = 2		{{TAGBL\|ISIF}} = 2
	IBRION = 2		{{TAGBL\|IBRION}} = 2
	# EDIFFG = -2E-2		# {{TAGBL\|EDIFFG}} = -2E-2
	POTIM = 0.1		{{TAGBL\|POTIM}} = 0.1

	Electronic minimisation		Electronic minimisation
	IALGO = 38		{{TAGBL\|IALGO}} = 38

	LWAVE = .TRUE.		{{TAGBL\|LWAVE}} = .TRUE.

	EMIN = -20.0		{{TAGBL\|EMIN}} = -20.0
	EMAX = 10.0		{{TAGBL\|EMAX}} = 10.0
	NEDOS = 1601		{{TAGBL\|NEDOS}} = 1601

	EFG Calculation		EFG Calculation
	LEFG = .TRUE.		{{TAGBL\|LEFG}} = .TRUE.
	QUAD_EFG = 146.6 0.0		{{TAGBL\|QUAD_EFG}} = 146.6 0.0

	Chemical Shift		Chemical Shift
	PREC = Normal # nice		{{TAGBL\|PREC}} = Normal # nice
	ENCUT = 400.0 # typically higher cutoffs than usual are needed		{{TAGBL\|ENCUT}} = 400.0 # typically higher cutoffs than usual are needed
	ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small		{{TAGBL\|ISMEAR}} = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
	EDIFF = 1E-9 # you'd need much smaller EDIFFs.		{{TAGBL\|EDIFF}} = 1E-9 # you'd need much smaller EDIFFs.

			{{TAGBL\|LCHIMAG}} = .TRUE. # to switch on linear response for chemical shifts
			{{TAGBL\|DQ}} = 0.001 # often the default is sufficient
			{{TAGBL\|ICHIBARE}} = 1 # often the default is sufficient
			{{TAGBL\|LNMR_SYM_RED}} = .TRUE. # be on the safe side
			{{TAGBL\|NLSPLINE}} = .TRUE. # only needed if LREAL is NOT set.
			{{TAGBL\|LREAL}} = A # helps for speed for large systems, not needed
			{{TAGBL\|NBANDS}} = 25 # to safe memory, ??? = NELECT/2

	~~LCHIMAG = .TRUE. # to switch on linear response for chemical shifts~~
	~~DQ = 0.001 # often the default is sufficient~~
	~~ICHIBARE = 1 # often the default is sufficient~~
	~~LNMR_SYM_RED = .TRUE. # be on the safe side~~
	~~NLSPLINE = .TRUE. # only needed if LREAL is NOT set.~~
	~~LREAL = A # helps for speed for large systems, not needed~~
	~~NBANDS = 25 # to safe memory, ??? = NELECT/2~~
	~~</pre>~~

	*{{TAG\|KPOINTS}}		*{{TAG\|KPOINTS}}

Karsai at 13:34, 14 March 2017

2017-03-14T13:34:25Z

← Older revision		Revision as of 13:34, 14 March 2017
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	*{{FILE\|INCAR}}		*{{FILE\|INCAR}}
	~~<pre>~~
	{{TAGBL\|SYSTEM}} = Al F3		{{TAGBL\|SYSTEM}} = Al F3

Karsai at 13:33, 14 March 2017

2017-03-14T13:33:46Z

← Older revision		Revision as of 13:33, 14 March 2017
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	*{{~~TAG~~\|INCAR}}		*{{FILE\|INCAR}}
	<pre>		<pre>
	{{TAGBL\|SYSTEM}} = Al F3		{{TAGBL\|SYSTEM}} = Al F3

Karsai at 13:29, 14 March 2017

2017-03-14T13:29:02Z

← Older revision		Revision as of 13:29, 14 March 2017
Line 25:		Line 25:
	*{{TAG\|INCAR}}		*{{TAG\|INCAR}}
	<pre>		<pre>
	SYSTEM = Al F3		{{TAGBL\|SYSTEM}} = Al F3

	GGA = PE		GGA = PE

Karsai at 12:16, 24 February 2017

2017-02-24T12:16:34Z

← Older revision		Revision as of 12:16, 24 February 2017
Line 23:		Line 23:


	*INCAR		*{{TAG\|INCAR}}
	<pre>		<pre>
	SYSTEM = Al F3		SYSTEM = Al F3
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	</pre>		</pre>

	*KPOINTS		*{{TAG\|KPOINTS}}
	<pre>		<pre>
	automatic mesh		automatic mesh
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	</pre>		</pre>

	*POSCAR		*{{TAG\|POSCAR}}
	<pre>		<pre>
	Al1 F3		Al1 F3

Karsai: /* Used INCAR Tags */

2017-02-24T12:14:06Z

Used INCAR Tags

← Older revision		Revision as of 12:14, 24 February 2017
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	== Used INCAR Tags ==		== Used INCAR Tags ==
	{{DQ}},{{TAG\|EDIFF}},{{TAG\|EDIFFG}},{{TAG\|EMAX}},{{TAG\|EMIN}},{{TAG\|ENCUT}},{{TAG\|GGA}},{{TAG\|IALGO}},{{TAG\|IBRION}},{{TAG\|ICHARG}},{{TAG\|ICHIBARE}},{{TAG\|INIWAV}},{{TAG\|ISIF}},{{TAG\|ISMEAR}},{{TAG\|ISPIN}},{{TAG\|ISTART}},{{TAG\|ISYM}},{{TAG\|LCHIMAG}},{{TAG\|LEFG}},{{TAG\|LNMR_SYM_RED}},{{TAG\|LREAL}},{{TAG\|LWAVE}},{{TAG\|NBANDS}},{{TAG\|NEDOS}},{{TAG\|NLSPLINE}},{{TAG\|NSW}},{{TAG\|POTIM}},{{TAG\|PREC}},{{TAG\|QUAD_EFG}},{{TAG\|SYSTEM}}		{{TAG\|DQ}},{{TAG\|EDIFF}},{{TAG\|EDIFFG}},{{TAG\|EMAX}},{{TAG\|EMIN}},{{TAG\|ENCUT}},{{TAG\|GGA}},{{TAG\|IALGO}},{{TAG\|IBRION}},{{TAG\|ICHARG}},{{TAG\|ICHIBARE}},{{TAG\|INIWAV}},{{TAG\|ISIF}},{{TAG\|ISMEAR}},{{TAG\|ISPIN}},{{TAG\|ISTART}},{{TAG\|ISYM}},{{TAG\|LCHIMAG}},{{TAG\|LEFG}},{{TAG\|LNMR_SYM_RED}},{{TAG\|LREAL}},{{TAG\|LWAVE}},{{TAG\|NBANDS}},{{TAG\|NEDOS}},{{TAG\|NLSPLINE}},{{TAG\|NSW}},{{TAG\|POTIM}},{{TAG\|PREC}},{{TAG\|QUAD_EFG}},{{TAG\|SYSTEM}}

	== Download ==		== Download ==

← Older revision		Revision as of 13:40, 14 March 2017
Line 26:		Line 26:

	{{TAGBL\|SYSTEM}} = Al F3		{{TAGBL\|SYSTEM}} = Al F3

	{{TAGBL\|GGA}} = PE		{{TAGBL\|GGA}} = PE
	{{TAGBL\|ISTART}} = 1		{{TAGBL\|ISTART}} = 1
Line 44:		Line 43:
	Electronic minimisation		Electronic minimisation
	{{TAGBL\|IALGO}} = 38		{{TAGBL\|IALGO}} = 38

	{{TAGBL\|LWAVE}} = .TRUE.		{{TAGBL\|LWAVE}} = .TRUE.

	{{TAGBL\|EMIN}} = -20.0		{{TAGBL\|EMIN}} = -20.0
	{{TAGBL\|EMAX}} = 10.0		{{TAGBL\|EMAX}} = 10.0
Line 60:		Line 57:
	{{TAGBL\|ISMEAR}} = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small		{{TAGBL\|ISMEAR}} = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
	{{TAGBL\|EDIFF}} = 1E-9 # you'd need much smaller EDIFFs.		{{TAGBL\|EDIFF}} = 1E-9 # you'd need much smaller EDIFFs.

	{{TAGBL\|LCHIMAG}} = .TRUE. # to switch on linear response for chemical shifts		{{TAGBL\|LCHIMAG}} = .TRUE. # to switch on linear response for chemical shifts
	{{TAGBL\|DQ}} = 0.001 # often the default is sufficient		{{TAGBL\|DQ}} = 0.001 # often the default is sufficient