VASP Computing Bulk Modulus of YSZ - Revision history

Euniv: /* Analyze data */

2009-02-19T21:31:11Z

Analyze data

← Older revision		Revision as of 21:31, 19 February 2009
Line 131:		Line 131:
	B = 191.656390 (GPa)		B = 191.656390 (GPa)
	</pre>		</pre>
	[[Image:fita0EB.jpg]]		[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]

	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.

2009-02-19T21:31:03Z

Analyze data

← Older revision		Revision as of 21:31, 19 February 2009
Line 131:		Line 131:
	B = 191.656390 (GPa)		B = 191.656390 (GPa)
	</pre>		</pre>
	[[Image:fita0EB.jpg]] ~~[[Image:fita0B.jpg]]~~		[[Image:fita0EB.jpg]]

	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.

2009-02-19T21:27:59Z

Analyze data

← Older revision		Revision as of 21:27, 19 February 2009
Line 131:		Line 131:
	B = 191.656390 (GPa)		B = 191.656390 (GPa)
	</pre>		</pre>
			[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]


	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.

2009-02-19T21:27:53Z

Analyze data

← Older revision		Revision as of 21:27, 19 February 2009
Line 131:		Line 131:
	B = 191.656390 (GPa)		B = 191.656390 (GPa)
	</pre>		</pre>

	[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]

	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.

2009-02-19T21:24:28Z

Analyze data

← Older revision		Revision as of 21:24, 19 February 2009
Line 133:		Line 133:
	[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]		[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]

	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. ~~This~~ supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. The supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.

2009-02-19T21:23:31Z

Analyze data

← Older revision		Revision as of 21:23, 19 February 2009
Line 132:		Line 132:
	</pre>		</pre>
	[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]		[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]

	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. This supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. This supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.

2009-02-19T21:21:36Z

Analyze data

← Older revision		Revision as of 21:21, 19 February 2009
Line 121:		Line 121:
	By fit_a0Eb.m		By fit_a0Eb.m
	<pre>		<pre>
	a0 = 5.~~279980~~ (A)		a0 = 5.304143 (A)
	Ecoh = -9.~~207522~~ (eV)		Ecoh = -9.216270 (eV)
	B = ~~242~~.~~449273~~ (GPa)		B = 196.339137 (GPa)
	</pre>		</pre>

	By fit_a0B.m		By fit_a0B.m
	<pre>		<pre>
	a0 = 5.~~232059~~ (A)		a0 = 5.258448 (A)
	B = ~~239~~.~~140323~~ (GPa)		B = 191.656390 (GPa)
	</pre>		</pre>
			[[Image:fita0EB.jpg]] [[Image:fita0B.jpg]]

	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. This supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. This supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.

2009-02-19T21:15:55Z

Input files

2009-02-13T00:51:41Z

Input files

2009-02-12T05:07:55Z

Analyze data

← Older revision		Revision as of 05:07, 12 February 2009
Line 131:		Line 131:
	</pre>		</pre>

	The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved.		The lattice parameter shows a little discrepancy while the Bulk modulus shows enough agreement. If we increase the number of K-sampling points, the agreement will be improved. This supercell in this example is a unitcell of YSZ including two Y ions and one oxygen vacancy; this artificial structure is used for the purpose of example only.