Solution LAB1 bands DOS diamond - Revision history

Andrea Ferretti: /* Band structure of Diamond */

2020-12-16T14:00:49Z

Band structure of Diamond

← Older revision		Revision as of 14:00, 16 December 2020
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	The [https://www.materialscloud.org/work/tools/seekpath MaterialsCloud SeekPath] tool can be also used to inspect the BZ.		The [https://www.materialscloud.org/work/tools/seekpath MaterialsCloud SeekPath] tool can be also used to inspect the BZ.

	The <code>pw.x</code> input file should look like the following:
			'''The <code>pw.x</code> input file''' should look like the following:
	>$ cat nscf_bands.in		>$ cat nscf_bands.in
	&CONTROL		&CONTROL

2020-12-16T14:00:34Z

Band structure of Diamond

← Older revision		Revision as of 14:00, 16 December 2020
Line 87:		Line 87:
	The [https://www.materialscloud.org/work/tools/seekpath MaterialsCloud SeekPath] tool can be also used to inspect the BZ.		The [https://www.materialscloud.org/work/tools/seekpath MaterialsCloud SeekPath] tool can be also used to inspect the BZ.

	The input file ~~looks~~ like:		The <code>pw.x</code> input file should look like the following:
	>$ cat nscf_bands.in		>$ cat nscf_bands.in
	&CONTROL		&CONTROL

2020-12-16T13:59:55Z

← Older revision		Revision as of 13:59, 16 December 2020
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	We need now to write the input file for a non-self consistent calculation using a regular k-point grid.		We need now to write the input file for a non-self consistent calculation using a regular k-point grid.
			For the sake of convenience, a plot of the zinc-blende Brillouin zone (and related conventions) is provided below.

			[[File:Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg\|400px]]

			The [https://www.materialscloud.org/work/tools/seekpath MaterialsCloud SeekPath] tool can be also used to inspect the BZ.

	The input file looks like:		The input file looks like:
	>$ cat nscf_bands.in		>$ cat nscf_bands.in
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	We run it as before		We run it as before
	mpirun -np 2 pw.x < nscf_bands.in > nscf_bands.out		mpirun -np 2 pw.x < nscf_bands.in > nscf_bands.out

	~~For the sake of convenience, a plot of the zinc-blende Brillouin zone (and related conventions) is provided below.~~
	~~[[File:Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg\|400px]]~~
	~~The SeekPath tool can be also used to inspect the BZ.~~

	Next, bands can be reformatted for plotting using the <code>bands.x</code> provided by Quantum ESPRESSO.		Next, bands can be reformatted for plotting using the <code>bands.x</code> provided by Quantum ESPRESSO.

2020-12-16T13:59:01Z

Preliminaries

← Older revision		Revision as of 13:59, 16 December 2020
Line 29:		Line 29:
	mpirun -np 2 pw.x < scf.in > scf.out		mpirun -np 2 pw.x < scf.in > scf.out
	* The use of <code>mpirun -np 2</code> in the example above makes the calculation running on two MPI processes.		* The use of <code>mpirun -np 2</code> in the example above makes the calculation running on two MPI processes.


	=== DOS of Diamond ===		=== DOS of Diamond ===

2020-12-16T13:58:14Z

Band structure of Diamond

← Older revision		Revision as of 13:58, 16 December 2020
Line 106:		Line 106:
	We run it as before		We run it as before
	mpirun -np 2 pw.x < nscf_bands.in > nscf_bands.out		mpirun -np 2 pw.x < nscf_bands.in > nscf_bands.out

			For the sake of convenience, a plot of the zinc-blende Brillouin zone (and related conventions) is provided below.
			[[File:Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg\|400px]]
			The SeekPath tool can be also used to inspect the BZ.

	Next, bands can be reformatted for plotting using the <code>bands.x</code> provided by Quantum ESPRESSO.		Next, bands can be reformatted for plotting using the <code>bands.x</code> provided by Quantum ESPRESSO.

2020-12-16T13:26:14Z

Band structure of Diamond

← Older revision		Revision as of 13:26, 16 December 2020
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	The resulting plot is reported below.		The resulting plot is reported below.

	[[File:Bands diamond.jpg\|~~450px~~\|Diamond bands]]		[[File:Bands diamond.jpg\|600px\|Diamond bands]]

2020-12-16T13:26:03Z

Band structure of Diamond

← Older revision		Revision as of 13:26, 16 December 2020
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	The resulting plot is reported below.		The resulting plot is reported below.

	[[File:~~Bands_diamond~~.jpg\|450px\|Diamond bands]]		[[File:Bands diamond.jpg\|450px\|Diamond bands]]

2020-12-16T13:23:34Z

@@ Line 1: / Line 1: @@
-* Back to the previous page: [[Structural and electronic properties of semiconductors and metals #Convergences]]
+* Back to the previous page: [[Non self-consistent calculations: Band structures and Density Of States#Examples and Exercises]]
 === Preliminaries ===
@@ Line 106: / Line 106: @@
 We run it as before
    mpirun -np 2 pw.x < nscf_bands.in > nscf_bands.out

2020-12-16T09:56:32Z

@@ Line 29: / Line 29: @@
    mpirun -np 2 pw.x < scf.in > scf.out
 * The use of <code>mpirun -np 2</code> in the example above makes the calculation running on two MPI processes.
 === DOS of Diamond ===
@@ Line 75: / Line 76: @@
 === Band structure of Diamond ===

2020-12-16T09:49:46Z

← Older revision		Revision as of 09:49, 16 December 2020
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	* Back to the previous page: [[Structural and electronic properties of semiconductors and metals #Convergences]]		* Back to the previous page: [[Structural and electronic properties of semiconductors and metals #Convergences]]

	=== ~~Band structure and DOS of Diamond~~ ===		=== Preliminaries ===

	Given the calculations run previously to determine the converged set of k-points, ecutwfc, and lattice parameter, here we set the following:		Given the calculations run previously to determine the converged set of k-points, ecutwfc, and lattice parameter, here we set the following:
Line 30:		Line 30:
	* The use of <code>mpirun -np 2</code> in the example above makes the calculation running on two MPI processes.		* The use of <code>mpirun -np 2</code> in the example above makes the calculation running on two MPI processes.

			=== DOS of Diamond ===
	We start by addressing the '''calculation of the DOS'''.		We start by addressing the '''calculation of the DOS'''.

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	[[File:Dos_diamond.jpg \| 450px\| DOS of Diamond for different values of gaussian broadening.]]		[[File:Dos_diamond.jpg \| 450px\| DOS of Diamond for different values of gaussian broadening.]]


			=== Band structure of Diamond ===