Ni 111 surface high precision - Revision history

Karsai: /* Download */

2019-11-14T13:55:55Z

Download

← Older revision		Revision as of 13:55, 14 November 2019
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	{{Sur_sci}}		{{Sur_sci}}

	~~Back to the [[The_VASP_Manual\|main page]].~~

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

2019-11-14T09:56:34Z

Download

← Older revision		Revision as of 09:56, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~Ni111clean_400eV.tgz Ni111clean_400eV.tgz]		[[Media:Ni111clean_400eV.tgz\| Ni111clean_400eV.tgz]]

	{{Sur_sci}}		{{Sur_sci}}

2019-06-23T18:48:37Z

Calculation

← Older revision		Revision as of 18:48, 23 June 2019
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	*Use p4vasp to show the planar average of the potential:		*Use p4vasp to show the planar average of the potential:
	[[File:Fig Ni 111 high prec 1.png\|700px]]		[[File:Fig Ni 111 high prec 1.png\|700px]]
			<!--
	*The plot of the planar average of the potential for this example should look like the following:		*The plot of the planar average of the potential for this example should look like the following:
	[[File:Fig Ni 111 high prec 2.png\|200px]]		[[File:Fig Ni 111 high prec 2.png\|200px]]
			-->
	*Vacuum potential <math>E^{\mathrm{vac}} = 5.45</math> eV.		*Vacuum potential <math>E^{\mathrm{vac}} = 5.45</math> eV.
	*Fermi level <math>\epsilon_{\mathrm{F}} = 0.224</math> eV. (from {{TAG\|OUTCAR}} file).		*Fermi level <math>\epsilon_{\mathrm{F}} = 0.224</math> eV. (from {{TAG\|OUTCAR}} file).

2019-06-07T13:35:55Z

2017-08-10T11:16:18Z

Download

← Older revision		Revision as of 11:16, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz]		[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Sur_sci}}

			Back to the [[The_VASP_Manual\|main page]].

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

2017-07-04T11:15:02Z

Download

← Older revision		Revision as of 11:15, 4 July 2017
Line 90:		Line 90:
	[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz]		[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.tgz]
	----		----
	[[~~VASP_example_calculations~~\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP tutorials\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

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

2017-05-16T09:52:19Z

Work function

← Older revision		Revision as of 09:52, 16 May 2017
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	*Use p4vasp to show the planar average of the potential:		*Use p4vasp to show the planar average of the potential:
	[[File:Fig Ni 111 high prec 1.png\|~~500px~~]]		[[File:Fig Ni 111 high prec 1.png\|700px]]

	*The plot of the planar average of the potential for this example should look like the following:		*The plot of the planar average of the potential for this example should look like the following:
	[[File:Fig Ni 111 high prec 2.png\|~~400px~~]]		[[File:Fig Ni 111 high prec 2.png\|200px]]

	*Vacuum potential <math>E^{\mathrm{vac}} = 5.45</math> eV.		*Vacuum potential <math>E^{\mathrm{vac}} = 5.45</math> eV.

2017-05-16T09:52:00Z

@@ Line 3: / Line 3: @@
 == Task ==
-Calculation of the work function of a Ni (111) surface.
+Calculation of the adsorption energies and the work function of a Ni (111) surface with high precision.
 == Input ==
@@ Line 46: / Line 46: @@
     {{TAGBL|LVHAR}} = .TRUE.
   #  {{TAGBL|LVTOT}} = .TRUE.
 === {{TAG|KPOINTS}} ===
@@ Line 57: / Line 62: @@
 == Calculation ==
 == Download ==

2017-05-12T12:06:18Z

2017-05-12T12:02:39Z

@@ Line 1: / Line 1: @@
 {{Sur_sci}}
-Description: compute the work function of a Ni (111) surface.
+== Task ==
-----
+Calculation of the work function of a Ni (111) surface.
-*{{TAG|KPOINTS}}
+== Input ==
-*{{TAG|POSCAR}}
+=== {{TAG|POSCAR}} ===
 <pre>
   fcc (111) surface
@@ Line 50: / Line 29: @@
 .00000000E+00  0.00000000E+00  0.00000000E+00
 .00000000E+00  0.00000000E+00  0.00000000E+00
 </pre>