Structural and electronic properties of semiconductors and metals - Revision history

Daniele Varsano at 08:36, 1 April 2021

2021-04-01T08:36:34Z

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	* Prev: [[LabQSM#Module 1: Basic DFT calculations and Convergences]]		* Prev: [[LabQSM#Module 1: Basic DFT calculations and Convergences (9h)]]
	* Next: [[Non self-consistent calculations: Band structures and Density Of States]]		* Next: [[Non self-consistent calculations: Band structures and Density Of States]]

2021-04-01T08:34:13Z

← Older revision		Revision as of 08:34, 1 April 2021
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	* Prev: [[LabQSM#~~Lecture~~ 1: Basic DFT calculations and Convergences]]		* Prev: [[LabQSM#Module 1: Basic DFT calculations and Convergences]]
	* Next: [[Non self-consistent calculations: Band structures and Density Of States]]		* Next: [[Non self-consistent calculations: Band structures and Density Of States]]

2020-12-16T15:45:42Z

Exercise 9

← Older revision		Revision as of 15:45, 16 December 2020
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	===Exercise 9===		===Exercise 9===
	'''~~Converging forces~~ in a metallic system:'''		'''Convergences in a metallic system:'''
	* build an scf input to calculate total energy for Aluminium (pseudopotential can be found in the usual /home/max/LabQSM/pseudo directory), experimental lattice parameter: 4.0495 \AA		* build an scf input to calculate total energy for Aluminium (pseudopotential can be found in the usual /home/max/LabQSM/pseudo directory), experimental lattice parameter: 4.0495 \AA
	* Build a script to check the convergence with respect k point sampling and smearing (note that the two variables are not independent)		* Build a script to check the convergence with respect k point sampling and smearing (note that the two variables are not independent)

2020-12-16T09:30:12Z

Exercise 9

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	'''Hint''': use values nk=4,8,12,16 and a set of smearing in the interval 0.1-0.01 Ry		'''Hint''': use values nk=4,8,12,16 and a set of smearing in the interval 0.1-0.01 Ry

	[[~~Solution_LAB1_relax~~ \| Solution]]		[[Solution_LAB1_Al \| Solution]]

2020-12-16T09:29:48Z

Exercise 9

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	'''Hint''': use values nk=4,8,12,16 and a set of smearing in the interval 0.1-0.01 Ry		'''Hint''': use values nk=4,8,12,16 and a set of smearing in the interval 0.1-0.01 Ry

			[[Solution_LAB1_relax \| Solution]]

2020-12-16T09:29:29Z

Exercise 9

← Older revision		Revision as of 09:29, 16 December 2020
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	* build an scf input to calculate total energy for Aluminium (pseudopotential can be found in the usual /home/max/LabQSM/pseudo directory), experimental lattice parameter: 4.0495 \AA		* build an scf input to calculate total energy for Aluminium (pseudopotential can be found in the usual /home/max/LabQSM/pseudo directory), experimental lattice parameter: 4.0495 \AA
	* Build a script to check the convergence with respect k point sampling and smearing (note that the two variables are not independent)		* Build a script to check the convergence with respect k point sampling and smearing (note that the two variables are not independent)
	* Hint: use values nk=4,8,12,16 and a set of smearing in the interval 0.1-0.01 Ry		* Plot the total energy with respect the smearing value for the different set of samplings

			'''Hint''': use values nk=4,8,12,16 and a set of smearing in the interval 0.1-0.01 Ry

2020-12-16T09:28:01Z

Exercise 9

← Older revision		Revision as of 09:28, 16 December 2020
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	===Exercise 9===		===Exercise 9===
	'''Converging forces in a metallic system:'''		'''Converging forces in a metallic system:'''
			* build an scf input to calculate total energy for Aluminium (pseudopotential can be found in the usual /home/max/LabQSM/pseudo directory), experimental lattice parameter: 4.0495 \AA
			* Build a script to check the convergence with respect k point sampling and smearing (note that the two variables are not independent)
			* Hint: use values nk=4,8,12,16 and a set of smearing in the interval 0.1-0.01 Ry

2020-12-16T09:24:37Z

A metallic system: Aluminium

← Older revision		Revision as of 09:24, 16 December 2020
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	degauss=0.01		degauss=0.01

	Othe ~~form~~ of smearing are available, and you can found them in the [https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm358 documentation]		Othe forms of the smearing function are available, and you can found them in the [https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm358 documentation]

	===Exercise 9===		===Exercise 9===
	'''Converging forces in a metallic system:'''		'''Converging forces in a metallic system:'''

2020-12-16T08:36:30Z

A metallic system: Aluminium

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	Aluminium is even simpler than Diamond as we have just one atom per unit cell in a fcc lattice.		Aluminium is even simpler than Diamond as we have just one atom per unit cell in a fcc lattice.
	'''Important''': it is a metal, we cannot consider valence bands only and we need to sample the Fermi surface. To do that we need to "''smear''" the occupation numbers (e.g. with a gaussian smearing):		'''Important''': it is a metal, we cannot consider valence bands only and we need to sample the Fermi surface. To do that we need to "''smear''" the occupation numbers (e.g. with a gaussian smearing). In the &SYSTEM namelist we include the following variables.

	occupations=’smearing’		occupations=’smearing’

2020-12-16T08:26:34Z

A metallic system: Aluminium

← Older revision		Revision as of 08:26, 16 December 2020
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	Othe form of smearing are available, and you can found them in the [https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm358 documentation]		Othe form of smearing are available, and you can found them in the [https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm358 documentation]

			===Exercise 9===
			'''Converging forces in a metallic system:'''