Ni 111 surface relaxation - Revision history

Karsai: /* Download */

2019-11-14T13:56:07Z

Download

← Older revision		Revision as of 13:56, 14 November 2019
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	{{Sur_sci}}		{{Sur_sci}}

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

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

2019-11-14T09:54:44Z

Download

← Older revision		Revision as of 09:54, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~Ni111clean_rel.tgz Ni111clean_rel.tgz]		[[Media:Ni111clean_rel.tgz\| Ni111clean_rel.tgz]]

	{{Sur_sci}}		{{Sur_sci}}

2019-06-07T13:35:41Z

2017-08-10T11:15:54Z

Download

← Older revision		Revision as of 11:15, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Ni111clean_rel.tgz Ni111clean_rel.tgz]		[http://www.vasp.at/vasp-workshop/examples/Ni111clean_rel.tgz Ni111clean_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]]

2017-07-04T11:14:40Z

Download

← Older revision		Revision as of 11:14, 4 July 2017
Line 77:		Line 77:
	[http://www.vasp.at/vasp-workshop/examples/Ni111clean_rel.tgz Ni111clean_rel.tgz]		[http://www.vasp.at/vasp-workshop/examples/Ni111clean_rel.tgz Ni111clean_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]]

2017-05-16T09:17:01Z

Calculation

← Older revision		Revision as of 09:17, 16 May 2017
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	*For surface energy non-spin-polarized bulk nickel as reference:		*For surface energy non-spin-polarized bulk nickel as reference:
	**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.		**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.
	*(111) surface more stable than (100) surface.		**(111) surface more stable than (100) surface.

	== Download ==		== Download ==

2017-05-16T09:16:48Z

Calculation

← Older revision		Revision as of 09:16, 16 May 2017
Line 73:		Line 73:
	**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.		**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.
	*(111) surface more stable than (100) surface.		*(111) surface more stable than (100) surface.

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

	== Download ==		== Download ==

2017-05-16T09:16:30Z

Calculation

← Older revision		Revision as of 09:16, 16 May 2017
Line 72:		Line 72:
	*For surface energy non-spin-polarized bulk nickel as reference:		*For surface energy non-spin-polarized bulk nickel as reference:
	**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.		**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.
	**(111) surface more stable than (100) surface.		*(111) surface more stable than (100) surface.

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

	== Download ==		== Download ==

2017-05-16T09:12:31Z

Calculation

← Older revision		Revision as of 09:12, 16 May 2017
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	== Calculation ==		== Calculation ==

			*N.B.: The setup for the calculation of the "bulk" energy can be found in the ''Ni111clean_rel/bulk'' subdirectory of the tar file.

	*The sample output for the forces should look like the following:		*The sample output for the forces should look like the following:
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	**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.		**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.
	**(111) surface more stable than (100) surface.		**(111) surface more stable than (100) surface.

	*N.B.: The setup for the calculation of the "bulk" energy, you'll find in the Ni111/bulk subdirectory

	== Download ==		== Download ==

2017-05-16T09:11:26Z

Calculation

← Older revision		Revision as of 09:11, 16 May 2017
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	== Calculation ==		== Calculation ==

			*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 0.178848
			0.00000 1.44112 2.03805 0.000000 0.000000 -0.060127
			1.24804 0.72056 4.07609 0.000000 0.000000 0.004418
			0.00000 0.00000 6.11522 0.000000 0.000000 0.036384
			0.00000 1.44112 8.14905 0.000000 0.000000 -0.159523
			-----------------------------------------------------------------------------------
			total drift: -0.000084 0.000107 -0.017457

			*Forces are already small at the beginning (small relaxations for compact surfaces).

			*For surface energy non-spin-polarized bulk nickel as reference:
			**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV.
			**(111) surface more stable than (100) surface.

			*N.B.: The setup for the calculation of the "bulk" energy, you'll find in the Ni111/bulk subdirectory

	== Download ==		== Download ==