Graphite interlayer distance - Revision history

Karsai: /* Download */

2019-11-14T13:25:15Z

Download

← Older revision		Revision as of 13:25, 14 November 2019
Line 119:		Line 119:

	{{Template:Bulk_systems}}		{{Template:Bulk_systems}}

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

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

2019-11-14T08:42:27Z

Download

← Older revision		Revision as of 08:42, 14 November 2019
Line 116:		Line 116:

	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/graphiteDistance_ts~~.tgz graphiteDistance_ts.tgz]		[[Media:GraphiteDistance ts.tgz\| graphiteDistance_ts.tgz]]

	{{Template:Bulk_systems}}		{{Template:Bulk_systems}}

2019-06-24T21:25:13Z

Running this example

← Older revision		Revision as of 21:25, 24 June 2019
Line 113:		Line 113:
	d0(A): 6.65603352689		d0(A): 6.65603352689

	The computed value of 6.66 A agrees well with experiment (6.71 A).		The computed value of 6.66 Å agrees well with experiment (6.71 Å).

	== Download ==		== Download ==

2019-06-24T21:24:41Z

Running this example

2019-06-24T21:22:03Z

Running this example

@@ Line 53: / Line 53: @@
 == Running this example ==
-Optimal length of the lattice vector c normal to
-the stacking direction is determined in a series
+# When vaspcmd is not available and $vasp_std,
-of single point calculations with varied value
+# $vasp_gam, and/or $vasp_ncl are not set as environment
-of c (all other degrees of freedom are fixed at
+# variables, you can specify them here
-their experimental values).
+[ -z "`echo $vasp_std`" ] && vasp_std="mpirun -np 8 /path-to-your-vasp/vasp_std"
-The computed c vs. energy dependence
-is written in the file results.dat and can be
+# The real work starts here
-visualized e.g. using xmgrace. The optimal
-<tt>./utilities/fit.py results.dat</tt>
+rm results.dat
 iterations performed
@@ Line 75: / Line 111: @@
          d0(A):  6.65603352689
-The computed value of 6.66 A agrees well with
+The computed value of 6.66 A agrees well with experiment (6.71 A).
 == Download ==

2019-06-24T21:18:00Z

Task

← Older revision		Revision as of 21:18, 24 June 2019
Line 4:		Line 4:

	In this example you will determine the interlayer distance of graphite in the stacking direction using the method of Tchatchenko and Scheffler to account for van der Waals interactions.		In this example you will determine the interlayer distance of graphite in the stacking direction using the method of Tchatchenko and Scheffler to account for van der Waals interactions.

			Semilocal DFT at the GGA level underestimates long-range dispersion interactions.
			This problem causes a bad overestimation of graphite lattice in the stacking direction: 8.84 Å (PBE) vs. 6.71 Å (exp).

			In this example, the [[Tkatchenko-Scheffler method\|dispersion correction method of Tchatchenko and Scheffler]] is used to cope with this problem.

	== Input ==		== Input ==

2019-06-24T21:16:12Z

Calcualtion

← Older revision		Revision as of 21:16, 24 June 2019
Line 46:		Line 46:
	0 0 0		0 0 0

	== ~~Calcualtion~~ ==		== Running this example ==

	~~Semilocal DFT at the GGA level underestimates~~
	~~long-range dispersion interactions.~~
	~~This problem causes a bad overestimation of~~
	~~graphite lattice in the stacking direction~~
	~~(8.84 A (PBE) vs. 6.71 A (exp)).~~

	~~In this example, dispersion correction method~~
	~~of Tchatchenko and Scheffler (see {{TAG\|Tkatchenko-Scheffler method}}) is used to cope with this problem.~~

	Optimal length of the lattice vector c normal to		Optimal length of the lattice vector c normal to

2019-06-24T21:15:37Z

Task

← Older revision		Revision as of 21:15, 24 June 2019
Line 3:		Line 3:
	== Task ==		== Task ==

	~~Determine~~ the interlayer distance of graphite in the stacking direction using the method		In this example you will determine the interlayer distance of graphite in the stacking direction using the method of Tchatchenko and Scheffler to account for van der Waals interactions.
	of Tchatchenko and Scheffler to account for van der Waals interactions.

	== Input ==		== Input ==

2019-06-07T13:21:35Z

← Older revision		Revision as of 13:21, 7 June 2019
Line 1:		Line 1:
	{{Template:Bulk_systems}}		{{Template:Bulk_systems - Tutorial}}

	== Task ==		== Task ==

2017-08-10T11:05:46Z

Download

← Older revision		Revision as of 11:05, 10 August 2017
Line 85:		Line 85:
	[http://www.vasp.at/vasp-workshop/examples/graphiteDistance_ts.tgz graphiteDistance_ts.tgz]		[http://www.vasp.at/vasp-workshop/examples/graphiteDistance_ts.tgz graphiteDistance_ts.tgz]

	~~----~~		{{Template:Bulk_systems}}
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]
			Back to the [[The_VASP_Manual\|main page]].

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