Solution LAB1 diamond lattice parameter: Difference between revisions
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..." |
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and perform a series of total energy calculations at different lattice parameters, for several values of the kinetic energy cutoff. | and perform a series of total energy calculations at different lattice parameters, for several values of the kinetic energy cutoff. | ||
Here we consider the following values: | |||
ecutwfc_list="20 30 40 50 60 80 100 120 140 160" | |||
for cutwfc in $ecutwfc_list | |||
do | |||
# run scf calculations for multiple alat values | |||
done | |||
For each cutoff, Etot vs alat is fit (eg using a python script provided) and the minimum is extracted. | For each cutoff, Etot vs alat is fit (eg using a python script provided) and the minimum is extracted. | ||
For instance, once data are extracted and cast in the form: | |||
$> cat results_50Ry.dat | |||
# calculations using ecutwfc=50 Ry | |||
# alat [bohr] etot [Ry] | |||
6.5388 -22.75492438 | |||
6.6062 -22.75814079 | |||
6.6736 -22.75965543 | |||
6.7410 -22.75832711 | |||
6.8084 -22.75526586 | |||
6.8758 -22.75029450 | |||
6.9432 -22.74340707 | |||
The script | |||
./LabCQM/tools/analyze_lattice.py | |||
can be used to extract the position of the minimum of the curve as well as to plot the behaviour of etot vs alat, e.g.: | |||
./analyze_lattice.py results_50Ry.dat | |||
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=== | ===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 for <code>ecutwfc = 20, 30, 40 Ry</code> and <code>ecutwfc=50, 60, 80 Ry</code> are reported below: | |||
[[File:Figure alat 20Ry.png|300px|Ecutwfc=20 Ry]] | |||
[[File:Figure alat 30Ry.png|300px|Ecutwfc=30 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. | ||
| Line 29: | Line 64: | ||
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. | |||
Latest revision as of 12:12, 16 December 2020
- 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.
Here we consider the following values:
ecutwfc_list="20 30 40 50 60 80 100 120 140 160"
for cutwfc in $ecutwfc_list
do
# run scf calculations for multiple alat values
done
For each cutoff, Etot vs alat is fit (eg using a python script provided) and the minimum is extracted.
For instance, once data are extracted and cast in the form:
$> cat results_50Ry.dat # calculations using ecutwfc=50 Ry # alat [bohr] etot [Ry] 6.5388 -22.75492438 6.6062 -22.75814079 6.6736 -22.75965543 6.7410 -22.75832711 6.8084 -22.75526586 6.8758 -22.75029450 6.9432 -22.74340707
The script
./LabCQM/tools/analyze_lattice.py
can be used to extract the position of the minimum of the curve as well as to plot the behaviour of etot vs alat, e.g.:
./analyze_lattice.py results_50Ry.dat
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
At first, it is important to inspect the behaviour of the total energy as a function of the lattice parameter.
Some plots for ecutwfc = 20, 30, 40 Ry and ecutwfc=50, 60, 80 Ry 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.
# 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
A decent convergence can be already obtained using values of the kinetic energy cutoff as low as 60-80 Ry.