Solution LAB1 diamond lattice parameter - Revision history

Andrea Ferretti: /* Results as a function of the cutoff */

2020-12-16T12:12:31Z

Results as a function of the cutoff

← Older revision		Revision as of 12:12, 16 December 2020
Line 40:		Line 40:

	At first, it is important to inspect the behaviour of the total energy as a function of the lattice parameter.		At first, it is important to inspect the behaviour of the total energy as a function of the lattice parameter.
	~~Some plots are reported below:~~

	~~[[File:Figure alat 20Ry.png\|thumb\|left\|300px\|Ecutwfc~~=20 Ry]]		Some plots for <code>ecutwfc = 20, 30, 40 Ry</code> and <code>ecutwfc=50, 60, 80 Ry</code> are reported below:
	~~[[File:Figure alat 30Ry.png\|thumb\|left\|300px\|Ecutwfc~~=30 Ry]]
	~~[[File~~:~~Figure alat 40Ry.png\|thumb\|left\|300px\|Ecutwfc=40 Ry]]~~

	[[File:Figure alat ~~50Ry~~.png\|~~thumb~~\|~~left~~\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 20Ry.png\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 60Ry.png~~\|thumb\|left~~\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 30Ry.png\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 80Ry.png~~\|thumb\|left~~\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 40Ry.png\|300px\|Ecutwfc=40 Ry]]

			[[File:Figure alat 50Ry.png\|300px\|Ecutwfc=50 Ry]]
			[[File:Figure alat 60Ry.png\|300px\|Ecutwfc=60 Ry]]
			[[File:Figure alat 80Ry.png\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

Andrea Ferretti: /* Results as a function of the cutoff */

2020-12-16T12:11:00Z

Results as a function of the cutoff

← Older revision		Revision as of 12:11, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat 20Ry.png\|thumb\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|thumb\|left\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 30Ry.png\|thumb\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|thumb\|left\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 40Ry.png\|thumb\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|thumb\|left\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat 50Ry.png\|thumb\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|thumb\|left\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat 60Ry.png\|thumb\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|thumb\|left\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat 80Ry.png\|thumb\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|thumb\|left\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

Andrea Ferretti: /* Results as a function of the cutoff */

2020-12-16T12:09:00Z

Results as a function of the cutoff

← Older revision		Revision as of 12:09, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat 20Ry.png\|~~frame~~\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|thumb\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 30Ry.png\|~~frame~~\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|thumb\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 40Ry.png\|~~frame~~\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|thumb\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat 50Ry.png\|~~frame~~\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|thumb\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat 60Ry.png\|~~frame~~\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|thumb\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat 80Ry.png\|~~frame~~\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|thumb\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

Andrea Ferretti: /* Results as a function of the cutoff */

2020-12-16T12:08:04Z

Results as a function of the cutoff

← Older revision		Revision as of 12:08, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat 20Ry.png\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|frame\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 30Ry.png\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|frame\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 40Ry.png\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|frame\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat 50Ry.png\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|frame\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat 60Ry.png\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|frame\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat 80Ry.png\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|frame\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

Andrea Ferretti: /* Results as a function of the cutoff */

2020-12-16T12:04:00Z

Results as a function of the cutoff

← Older revision		Revision as of 12:04, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat ~~ecut20Ry~~.png\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat ~~ecut30Ry~~.png\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat ~~ecut40Ry~~.png\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat ~~ecut20Ry~~.png\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat ~~ecut30Ry~~.png\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat ~~ecut40Ry~~.png\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

Andrea Ferretti: /* Results as a function of the cutoff */

2020-12-16T12:02:30Z

Results as a function of the cutoff

← Older revision		Revision as of 12:02, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

			[[File:Figure alat ecut20Ry.png\|300px\|Ecutwfc=20 Ry]]
			[[File:Figure alat ecut30Ry.png\|300px\|Ecutwfc=30 Ry]]
			[[File:Figure alat ecut40Ry.png\|300px\|Ecutwfc=40 Ry]]

			[[File:Figure alat ecut20Ry.png\|300px\|Ecutwfc=50 Ry]]
			[[File:Figure alat ecut30Ry.png\|300px\|Ecutwfc=60 Ry]]
			[[File:Figure alat ecut40Ry.png\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.
Line 57:		Line 63:
	140 6.6639618		140 6.6639618
	160 6.6639618		160 6.6639618

			A decent convergence can be already obtained using values of the kinetic energy cutoff as low as 60-80 Ry.

Andrea Ferretti: /* Lattice parameter of diamond */

2020-12-16T11:56:09Z

Lattice parameter of diamond

← Older revision		Revision as of 11:56, 16 December 2020
Line 11:		Line 11:
	Here we consider the following values:		Here we consider the following values:
	ecutwfc_list="20 30 40 50 60 80 100 120 140 160"		ecutwfc_list="20 30 40 50 60 80 100 120 140 160"
	for cutwfc in ecutwfc_list		for cutwfc in $ecutwfc_list
	do		do
	# run scf calculations for multiple alat values		# run scf calculations for multiple alat values

Andrea Ferretti: /* Results as a function of the cutoff */

2020-12-16T11:55:01Z

Results as a function of the cutoff

← Older revision		Revision as of 11:55, 16 December 2020
Line 38:		Line 38:

	===Results as a function of the cutoff===		===Results as a function of the cutoff===

			At first, it is important to inspect the behaviour of the total energy as a function of the lattice parameter.
			Some plots are reported below:



	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

Andrea Ferretti: /* Lattice parameter of diamond */

2020-12-16T11:53:52Z

Lattice parameter of diamond

@@ Line 8: / Line 8: @@
    nk=8
 and perform a series of total energy calculations at different lattice parameters, for several values of the kinetic energy cutoff.
 For each cutoff, Etot vs alat is fit (eg using a python script provided) and the minimum is extracted.
-The scripts developed in previous exercises can be used to run multiple calculations and to extract the data.
+For instance, once data are extracted and cast in the form:
 ===Results as a function of the cutoff===

Andrea Ferretti: Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Convergences ===Lattice parameter of diamond=== Given the convergence st..."

2020-12-16T11:47:43Z

Created page with " * Back to the previous page: Structural and electronic properties of semiconductors and metals #Convergences ===Lattice parameter of diamond=== Given the convergence st..."

New page

* Back to the previous page: [[Structural and electronic properties of semiconductors and metals #Convergences]]

===Lattice parameter of diamond===

Given the convergence study of the total energy as a function of the k-point grid (as done in previous exercises), here we
set the k-grid to a converged value, say
nk=8
and perform a series of total energy calculations at different lattice parameters, for several values of the kinetic energy cutoff.

For each cutoff, Etot vs alat is fit (eg using a python script provided) and the minimum is extracted.

The scripts developed in previous exercises can be used to run multiple calculations and to extract the data.

===Results as a function of the cutoff===
In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

# Ecut alat
20 6.8354274
30 6.686406
40 6.727857
50 6.6744762
60 6.6694212
80 6.664164
100 6.6647706
120 6.6639618
140 6.6639618
160 6.6639618

← Older revision		Revision as of 12:12, 16 December 2020
Line 40:		Line 40:

	At first, it is important to inspect the behaviour of the total energy as a function of the lattice parameter.		At first, it is important to inspect the behaviour of the total energy as a function of the lattice parameter.
	~~Some plots are reported below:~~

	~~[[File:Figure alat 20Ry.png\|thumb\|left\|300px\|Ecutwfc~~=20 Ry]]		Some plots for <code>ecutwfc = 20, 30, 40 Ry</code> and <code>ecutwfc=50, 60, 80 Ry</code> are reported below:
	~~[[File:Figure alat 30Ry.png\|thumb\|left\|300px\|Ecutwfc~~=30 Ry]]
	~~[[File~~:~~Figure alat 40Ry.png\|thumb\|left\|300px\|Ecutwfc=40 Ry]]~~

	[[File:Figure alat ~~50Ry~~.png\|~~thumb~~\|~~left~~\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 20Ry.png\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 60Ry.png~~\|thumb\|left~~\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 30Ry.png\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 80Ry.png~~\|thumb\|left~~\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 40Ry.png\|300px\|Ecutwfc=40 Ry]]

			[[File:Figure alat 50Ry.png\|300px\|Ecutwfc=50 Ry]]
			[[File:Figure alat 60Ry.png\|300px\|Ecutwfc=60 Ry]]
			[[File:Figure alat 80Ry.png\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

← Older revision		Revision as of 12:11, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat 20Ry.png\|thumb\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|thumb\|left\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 30Ry.png\|thumb\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|thumb\|left\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 40Ry.png\|thumb\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|thumb\|left\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat 50Ry.png\|thumb\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|thumb\|left\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat 60Ry.png\|thumb\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|thumb\|left\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat 80Ry.png\|thumb\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|thumb\|left\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

← Older revision		Revision as of 12:09, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat 20Ry.png\|~~frame~~\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|thumb\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 30Ry.png\|~~frame~~\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|thumb\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 40Ry.png\|~~frame~~\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|thumb\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat 50Ry.png\|~~frame~~\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|thumb\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat 60Ry.png\|~~frame~~\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|thumb\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat 80Ry.png\|~~frame~~\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|thumb\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

← Older revision		Revision as of 12:08, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat 20Ry.png\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|frame\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat 30Ry.png\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|frame\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat 40Ry.png\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|frame\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat 50Ry.png\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|frame\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat 60Ry.png\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|frame\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat 80Ry.png\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|frame\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.

← Older revision		Revision as of 12:04, 16 December 2020
Line 42:		Line 42:
	Some plots are reported below:		Some plots are reported below:

	[[File:Figure alat ~~ecut20Ry~~.png\|300px\|Ecutwfc=20 Ry]]		[[File:Figure alat 20Ry.png\|300px\|Ecutwfc=20 Ry]]
	[[File:Figure alat ~~ecut30Ry~~.png\|300px\|Ecutwfc=30 Ry]]		[[File:Figure alat 30Ry.png\|300px\|Ecutwfc=30 Ry]]
	[[File:Figure alat ~~ecut40Ry~~.png\|300px\|Ecutwfc=40 Ry]]		[[File:Figure alat 40Ry.png\|300px\|Ecutwfc=40 Ry]]

	[[File:Figure alat ~~ecut20Ry~~.png\|300px\|Ecutwfc=50 Ry]]		[[File:Figure alat 50Ry.png\|300px\|Ecutwfc=50 Ry]]
	[[File:Figure alat ~~ecut30Ry~~.png\|300px\|Ecutwfc=60 Ry]]		[[File:Figure alat 60Ry.png\|300px\|Ecutwfc=60 Ry]]
	[[File:Figure alat ~~ecut40Ry~~.png\|300px\|Ecutwfc=80 Ry]]		[[File:Figure alat 80Ry.png\|300px\|Ecutwfc=80 Ry]]

	In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.		In the following you can find the fitted lattice parameter as a function of the kinetic energy cutoff used in the calculations.