O atom - Revision history

Schlipf: /* stdout */

2023-05-12T20:52:12Z

stdout

← Older revision		Revision as of 20:52, 12 May 2023
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	=== stdout ===		=== stdout ===

			{{SNIPPET\|
	running on 8 total cores		running on 8 total cores
	distrk: each k-point on 8 cores, 1 groups		distrk: each k-point on 8 cores, 1 groups
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	DAV: 6 -0.314540466589E+00 -0.10202E-02 -0.17853E-03 16 0.332E-01 0.142E-01		DAV: 6 -0.314540466589E+00 -0.10202E-02 -0.17853E-03 16 0.332E-01 0.142E-01
	DAV: 7 -0.314637222361E+00 -0.96756E-04 -0.22710E-04 16 0.134E-01		DAV: 7 -0.314637222361E+00 -0.96756E-04 -0.22710E-04 16 0.134E-01
	1 F= -.31463722E+00 E0= -.16037490E+00 d E =-.308525E+00		1 F{{=}} -.31463722E+00 E0{{=}} -.16037490E+00 d E {{=}}-.308525E+00
	writing wavefunctions		writing wavefunctions
			\|The example output (stdout) for the O atom was obtained using VASP version 5.4.1. The initial charge corresponds to the charge of isolated overlapping atoms ({{TAG\|POTCAR}} file). For the first 4 steps the charge remains fixed, then the charge is updated (''rms(c)'' column)
	The example output (stdout) for the O atom was obtained using VASP version 5.4.1. The initial charge corresponds to the charge of isolated overlapping atoms ({{TAG\|POTCAR}} file). For the first 4 steps the charge remains fixed, then the charge is updated (''rms(c)'' column)

	Short explanation of the symbols in the {{TAG\|OSZICAR}} and stdout file:		Short explanation of the symbols in the {{TAG\|OSZICAR}} and stdout file:
	:{~~\| cellpadding="5" cellspacing="0" border="1"~~		{{Stdout}}
	~~\|N\|\| iteration count~~		}}
	\|-
	~~\|E\|\| total energy~~
	\|-
	~~\|dE\|\| change of total energy~~
	\|-
	~~\|d eps\|\| change of the eigenvalues (fixed potential)~~
	\|-
	~~\|ncg\|\| number of optimisation steps <math> \mathrm~~{H} ~~\psi </math>~~
	\|-
	~~\|rms\|\| total residual vector <math> \sum_{nk~~} ~~w_{k} f_{nk} (\mathrm{H} - \epsilon_{nk}) \psi_{nk} </math>~~
	\|-
	~~\|rms(c)\|\| charge density residual vector~~
	\|}

	=== {{FILE\|OUTCAR}} ===		=== {{FILE\|OUTCAR}} ===

Schlipf: /* stdout */

2020-02-20T15:29:26Z

stdout

← Older revision		Revision as of 15:29, 20 February 2020
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	\|dE\|\| change of total energy		\|dE\|\| change of total energy
	\|-		\|-
	\|d eps\|\| change of the ~~eiegenvalues~~ (fixed potential)		\|d eps\|\| change of the eigenvalues (fixed potential)
	\|-		\|-
	\|ncg\|\| number of optimisation steps <math> \mathrm{H} \psi </math>		\|ncg\|\| number of optimisation steps <math> \mathrm{H} \psi </math>

Schlipf: /* stdout */

2020-02-20T15:27:21Z

stdout

← Older revision		Revision as of 15:27, 20 February 2020
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	\|dE\|\| change of total energy		\|dE\|\| change of total energy
	\|-		\|-
	\|d\|\| ~~eps~~ change of the eiegenvalues (fixed potential)		\|d eps\|\| change of the eiegenvalues (fixed potential)
	\|-		\|-
	\|ncg\|\| number of optimisation steps <math> \mathrm{H} \psi </math>		\|ncg\|\| number of optimisation steps <math> \mathrm{H} \psi </math>

Karsai: /* Download */

2019-11-13T10:10:37Z

Download

← Older revision		Revision as of 10:10, 13 November 2019
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	== Download ==		== Download ==
	[[~~File~~:Oatom.tgz\|Oatom.tgz]]		[[Media:Oatom.tgz\|Oatom.tgz]]

	{{Template:At_and_mol}}		{{Template:At_and_mol}}

Karsai: /* Download */

2019-11-13T10:01:16Z

Download

← Older revision		Revision as of 10:01, 13 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~Oatom.tgz Oatom.tgz]		[[File:Oatom.tgz\|Oatom.tgz]]

	{{Template:At_and_mol}}		{{Template:At_and_mol}}

Karsai at 13:17, 7 June 2019

2019-06-07T13:17:59Z

← Older revision		Revision as of 13:17, 7 June 2019
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	{{Template:At_and_mol}}		{{Template:At_and_mol - Tutorial}}

	== Task ==		== Task ==

Karsai: /* Download */

2017-08-10T10:59:12Z

Download

← Older revision		Revision as of 10:59, 10 August 2017
Line 219:		Line 219:
	{{Template:At_and_mol}}		{{Template:At_and_mol}}

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

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

Karsai: /* Download */

2017-08-10T10:58:30Z

Download

← Older revision		Revision as of 10:58, 10 August 2017
Line 219:		Line 219:
	{{Template:At_and_mol}}		{{Template:At_and_mol}}

	Back ~~to the [[:Category:Tutorials \|list of tutorials]] or~~ to the [[The_VASP_Manual\|main page]]		Back to the [[The_VASP_Manual\|main page]]

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

Vaspmaster: /* Download */

2017-08-09T13:35:32Z

Download

← Older revision		Revision as of 13:35, 9 August 2017
Line 219:		Line 219:
	{{Template:At_and_mol}}		{{Template:At_and_mol}}

	Back to the ~~list of~~ [[:Category:Tutorials \|tutorials]] or to the [[The_VASP_Manual\|main page]]		Back to the [[:Category:Tutorials \|list of tutorials]] or to the [[The_VASP_Manual\|main page]]

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

Vaspmaster at 13:34, 9 August 2017

2017-08-09T13:34:47Z

← Older revision		Revision as of 13:34, 9 August 2017
Line 219:		Line 219:
	{{Template:At_and_mol}}		{{Template:At_and_mol}}

	[[:Category:Tutorials \|~~To the list of~~ tutorials]] or to the [[The_VASP_Manual\|main page]]		Back to the list of [[:Category:Tutorials \|tutorials]] or to the [[The_VASP_Manual\|main page]]

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