CO on Ni 111 surface - Revision history

Ftran at 12:10, 13 October 2025

2025-10-13T12:10:51Z

← Older revision		Revision as of 12:10, 13 October 2025
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	total drift: -0.000093 -0.000213 0.019852		total drift: -0.000093 -0.000213 0.019852

	*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % </math>.		*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 \% </math>.

	*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.		*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.

2019-11-14T09:55:35Z

Download

← Older revision		Revision as of 09:55, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~COonNi111_rel.tgz COonNi111_rel.tgz]		[[Media:COonNi111_rel.tgz\| COonNi111_rel.tgz]]

	{{Sur_sci}}		{{Sur_sci}}

2019-06-07T13:35:47Z

2017-08-10T11:16:04Z

Download

← Older revision		Revision as of 11:16, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/COonNi111_rel.tgz COonNi111_rel.tgz]		[http://www.vasp.at/vasp-workshop/examples/COonNi111_rel.tgz COonNi111_rel.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]]

2017-07-04T11:14:51Z

Download

← Older revision		Revision as of 11:14, 4 July 2017
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	[http://www.vasp.at/vasp-workshop/examples/COonNi111_rel.tgz COonNi111_rel.tgz]		[http://www.vasp.at/vasp-workshop/examples/COonNi111_rel.tgz COonNi111_rel.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]]

2017-05-16T09:30:47Z

Calculation

← Older revision		Revision as of 09:30, 16 May 2017
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	*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % </math>.		*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % </math>.

	*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.		*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.

			*Visualize the structure using p4vasp:
	[[File:Fig CO on Ni111 1.png\|500px]]		[[File:Fig CO on Ni111 1.png\|500px]]

2017-05-16T09:30:19Z

Calculation

← Older revision		Revision as of 09:30, 16 May 2017
Line 74:		Line 74:
	*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % </math>.		*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % </math>.
	*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.		*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.

			[[File:Fig CO on Ni111 1.png\|500px]]

	== Download ==		== Download ==

2017-05-16T09:27:36Z

Calculation

← Older revision		Revision as of 09:27, 16 May 2017
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	*Two additional atom types (C and O) in the calculations: append C and O potentials to the {{TAG\|POTCAR}} file.		*Two additional atom types (C and O) in the calculations: append C and O potentials to the {{TAG\|POTCAR}} file.

			*The sample output for the forces should look like the following:
			POSITION TOTAL-FORCE (eV/Angst)
			-----------------------------------------------------------------------------------
			0.00000 0.00000 0.00000 0.000000 0.000000 0.175780
			0.00000 1.44112 2.03805 0.000000 0.000000 -0.104008
			1.24804 0.72056 4.07609 0.000000 0.000000 -0.036305
			0.00000 0.00000 6.10852 0.000000 0.000000 -0.083336
			0.00000 1.44112 8.15366 0.000000 0.000000 0.009539
			0.00000 1.44112 9.90873 0.000000 0.000000 0.011228
			0.00000 1.44112 11.06339 0.000000 0.000000 0.027102
			-----------------------------------------------------------------------------------
			total drift: -0.000093 -0.000213 0.019852

			*Small outward relaxation of surface due to adsorption: <math> \Delta d_{12} = (8.154-6.109)/2.038 = 0.4 % </math>.
			*CO geometry change: <math> d_{\mathrm{CO}} = 11.063 - 9.909 = 1.155 </math> <math>\AA</math>; <math> z_{\mathrm{C}} = 9.909 -8.154 = 1.755 </math> <math> \AA</math>.

	== Download ==		== Download ==

2017-05-16T09:20:10Z

← Older revision		Revision as of 09:20, 16 May 2017
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	.33333333 .66666667 .60298866 T T T		.33333333 .66666667 .60298866 T T T
	</pre>		</pre>

			*CO molecule put above surface atom "on-top".
			*<math>z_{\mathrm{C}}=(.540-.444)\cdot 5.196 \cdot 3.53 \approx 1.76</math> <math>\AA</math>.
			*<math>d_{\mathrm{CO}}=(.603-.540)\cdot 5.196 \cdot 3.53 \approx 1.16</math> <math>\AA</math>.

	=== {{TAG\|INCAR}} ===		=== {{TAG\|INCAR}} ===
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	== Calculation ==		== Calculation ==

			*Two additional atom types (C and O) in the calculations: append C and O potentials to the {{TAG\|POTCAR}} file.

	== Download ==		== Download ==

2017-05-12T12:06:10Z