Lab 2.

Check numerical convergence

Roystan James
September 2018

1 Introduction
Precision is always key when achieving results, be it experimental, theoretical
or computational. When using computational resources to run simulations and
calculate numerical results it is important to keep in mind that these values
depend on the parameters given to the system. Carefully selecting the appro-
priate parameters is useful in order to achieve sufficient precision, and not waste
computational resources.
The second lab will be a test of convergence of the total energy, pressure,
relative energy, band gap and force with respect to cutoff energy and the k-point
density[1].

2 Results and summary of information

2.1 Convergence of total energy, forces, pressure and band
gap with respect to the energy cutoff
A first test was run of the SiO2 -bulk system to check the convergence of the
total energy, force, pressure and band gap. When increasing the cutoff energy
by 50 eV the following convergence criteria are given for the total energy (1),
force (2) and pressure (3)[1]:
∆ET ot 3meV
< (1)
∆ECutof f 50eV
∆FM ax 0.05eV /Å
< (2)
∆ECutof f 50eV
∆P 3kbar
< (3)
∆ECutof f 50eV
∆Gap 0.01eV /Å
< (4)
∆ECutof f 50eV
The criteria above show the desired change in the total energy, force, pressure
and band gap when the cutoff energy is increased by 50 eV. With this in mind
table 1 and figures 1-4 may be used to identify when each criterion is fulfilled.

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Table 1: Cutoff max force, pressure, total energy and band gap for test 1
Cutoff [eV] Max Force [eV/Å] Pressure [kBar] Total energy [eV] Band gap [eV]
400 0.604 33.45 -71.146266 6.0207
450 0.598 72.18 -71.028093 6.0179
500 0.570 80.41 -70.990423 6.0168
550 0.600 81.01 -70.999028 6.0163
600 0.596 78.99 -71.016846 6.0183
650 0.604 77.94 -71.034363 6.0198
700 0.578 79.32 -71.043387 6.0204
750 0.601 79.94 -71.051542 6.0208
800 0.586 81.07 -71.059968 6.0209
850 0.588 81.92 -71.061823 6.0210

−70.98

−71

−71.02

−71.04
Total energy[eV]

−71.06

−71.08

−71.1

−71.12

−71.14

−71.16
400 450 500 550 600 650 700 750 800 850
Energy cutoff [eV]

Figure 1: The total energy as a function of the energy cutoffs.

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We would like the change in total energy to be less than 3 meV when the
cutoff energy is increased. Figure 1 shows a large change in total energy at first,
but this decreases as the cutoff increases and becomes more linear at the end.
It is only at the increase from 800 eV to 850 eV that criterion (1) is satisfied.
From table 1 the change is:

|∆ET ot | 1.855meV
=
∆ECutof f 50eV
.

0.61

0.6
Force [eV/Å]

0.59

0.58

0.57

0.56
400 450 500 550 600 650 700 750 800 850
Energy cutoff [eV]

Figure 2: The maximum force as a function of the energy cutoffs.

Following criteria (2), the change in maximum force should not exceed 0.05
eV/Å when the cutoff energy is increased. Figure 2 is an alternating plot, but
one may notice a trend towards a decreasing change in the force. By studying
table 1 it is evident that the criterion is mostly satisfied throughout the entire
test. The largest change in force:

∆FM ax 0.03eV /Å

=
∆ECutof f 50eV

is between 500 eV and 550 eV. A cutoff energy of 550 eV should ensure sat-
isfactory convergence of the maximum force. If the criterion is one order of
magnitude more strict, 0.005 eV every increase of 50 eV one needs to go even
further. The values are quite scattered and convergence is achieved between 550
and 600 eV, or between 800 and 850 eV. Nothing may be said about the higher
values, but hopefully the trend continues so convergence is achieved.

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Check numerical convergence September 2018

85
80
75
70
Pressure [kbar] 65
60
55
50
45
40
35
30
400 450 500 550 600 650 700 750 800 850
Energy cutoff [eV]

Figure 3: The pressure as a function of the energy cutoffs.

Criterion (3) constraints the change in pressure to be less than 3 kbar for
every 50 eV. Figure 3 shows two larger jumps, between 400 and 450 eV, and 450
and 500 eV. From table 1 these jumps have values of 38.73 kbar and 8.23 kbar,
respectively. Any change in pressure thereafter is less than 3 kbar. A cutoff
energy of 500 eV is thus suitable for proper precision.

6.022

6.021
Band gap [eV]

6.02

6.019

6.018

6.017

6.016
400 450 500 550 600 650 700 750 800 850
Energy cutoff [eV]

Figure 4: The band gap as a function of the energy cutoff.

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The last parameter to check is the band gap. Inequality 4 would suggest
that the band gap should converge to within 0.01 eV with respect to the energy
cutoff. Figure 4 shows the largest change to happen between 400 and 450 eV.
The change corresponds to:
∆Bandgap 0.0028eV
=
∆ECutof f 50eV

At 700 eV it seems that the function slowly turns linear, hopefully keeping this
trend onward. With the criterion already being satisfied at a cutoff energy of
400 eV, minimum precision may be reached at low cutoff energies.

2.2 Convergence of relative energies with respect to the

energy cutoff
Usually, the total energy of one structure is not of interest. Relative energies
on the other hand are more useful since these can be used for comparison. To
look for convergence in relative energies a second test was conducted by moving
one atom away from the equilibrium position. The structure was changed by
moving the first Si atom by 0.02 in the y coordinate. This gives a structure with a
slightly different energy. The relative energy is defined as the difference between
the energy of the input structure of bulk SiO2 and that of bulk SiO2 with
one atom moved from equilibrium, and the criterion below gives a satisfactory
convergence [1].
∆ERel 1meV /Å
< (5)
∆ECutof f 50eV

Table 2: Cutoff energy, total energies and relative energy for test 1 and 2
Cutoff Total energy Total energy Absolute relative
energy (test 1) [eV] (test 2) [eV] energy [eV]
[eV]
400 -71.146266 -70.871523 0.274743
450 -71.028093 -70.753411 0.274682
500 -70.990423 -70.715520 0.274903
550 -70.999028 -70.724627 0.274401
600 -71.016846 -70.742064 0.274782
700 -71.043387 -70.769200 0.274187
750 -71.051542 -70.777371 0.274171
800 -71.059968 -70.785657 0.274311
850 -71.061823 -70.787516 0.274307

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0.275

0.2749

0.2748

0.2747
Band gap [eV]

0.2746

0.2745

0.2744

0.2743

0.2742

0.2741

400 450 500 550 600 650 700 750 800 850
Energy cutoff [eV]

Figure 5: The relative energy as a function of the energy cutoff.

Figure 5 shows the greatest change in relative energy is between 500 and 550
eV. Table 2 shows this change to equal 0.502 meV, which clearly is well below
the criteria. The relative energy is well converged even at low cutoff energies,
as supposed to the total energy.

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2.3 Convergence with respect to the k point density

Table 3: K point density, forces, pressures, total energies, relative energies and
band gaps for test 1 and 2
K point density
1 2 3 4 5 6
Force (test 1) 0.605 0.603 0.604 0.604 0.604 0.604
[eV/Å]
Force (test 2) 4.710 4.708 4.707 4.707 4.707 4.707
[eV/Å]
Pressure (test 33.56 33.76 33.29 33.45 33.44 33.35
1) [eV/Å]
Pressure (test 38.88 40.16 39.44 39.66 39.64 39.55
2) [eV/Å]
Band gap 6.0601 6.0205 6.0463 6.0207 6.0278 6.0245
(test 1) [eV]
Band gap 5.9213 5.9485 5.9215 5.9215 5.9208 5.9214
(test 2) [eV]
Total energy -71.134188 -71.149782 -71.144567 -71.146266 -71.146055 -71.145211
(test 1) [eV]
Total energy -70.859341 -70.875044 -70.869839 -70.871523 -70.871309 -70.870464
(test 2) [eV
Relative en- 0.274847 0.274738 0.274728 0.274743 0.274746 0.274747
ergy [eV]

From table 3 one may observe that each test shares a similar trend. Because
of this only test 2 will be used to create the plots below.

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4.711

4.71

Force [eV/Å]

4.708

4.706
1 2 3 4 5 6
K point density [a.u.]

Figure 6: The force as a function of the k point density for test 2.

For the force to converge within 0.05 eV/Å and 0.005 eV/Å table 2 and
figure 6 shows that the lowest k point density is enough to satisfy both criteria.
This holds also true for the first test, since the maximum change in the force is
0.002 eV/Å for both tests.

40.2
40.1
40
39.9
39.8
Pressure [kbar

39.7
39.6
39.5
39.4
39.3
39.2
39.1
39
38.9
38.8
1 2 3 4 5 6
K point density [a.u.]

Figure 7: The pressure as a function of the k point density for test 2.

The pressures should be converged to within 1 kbar. For test 2 the first

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Check numerical convergence September 2018

change in pressure seen in figure 7 does not satisfy this criterion from the values
in table 2. The next jump, from 2 to 3 is equal to 0.72 kbar. This is below
the criterion. Test 1 on the other hand satisfies the criterion already from the
lowest k point density, the change from 1 to 2 being 0.2 kbar.

0.2749

0.27486
Relative energy[eV]

0.27482

0.27478

0.27474

0.2747
1 2 3 4 5 6
K point density [a.u.]

Figure 8: The relative energy as a function of the k point density for test 2.

Figure 8 shows that the maximum change in relative energy is between k

point density 1 and 2. Table 2 reads this value to be 0.109 meV. The relative
energy should be converged to within 1 meV. Thus, the criterion is satisfied
already at the lowest k point density.
The band gaps should converge within 0.01 eV. The maximum change in
band gap energy for test 2 is shown in figure 9 to be between k point density 1
and 2, and equals 0.0272 eV. This is too high and so will the next value between
k point density 2 and 3 be. The next values show very little change in figure 9.
Between density 4 and 5 the change is 0.7 meV. Well below the criterion. The
criterion is therefore satisfied from k point density 3 and at least until 6. From
table 2 one may deduct the same conclusion for test 1.
Checking the computational cost is also inevitable for these calculations.
Since the relative energy was converged already by the first k point density,
only 4.007 CPU seconds were needed. If the k point density is increased from 1
to 2 the increase in CPU seconds is 2.229 seconds.

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Check numerical convergence September 2018

5.95

5.945

5.94
Band gap [eV]

5.935

5.93

5.925

5.92
1 2 3 4 5 6
K point density [a.u.]

Figure 9: The band gaps as a function of the k point density for test 2.

3 Conclusion
A short conclusion may be drawn from the tests done in this lab. The relative
energies and the total energies it is observed that the relative energies were
well converged at lower cutoff energy and k point density compared to the
total energies. It is evident that the values tested for convergence did converge
at lower k point densities compared to lower energy cutoff values. For the
energy cutoff, a higher cutoff energy was usually needed to achieve satisfactory
convergence. The k point density tests achieved convergence as low as density
equal to 1 for the relative energy and the maximum force. The band gaps and
pressures converged still at low k point densities.

References
[1] O. M. Løvvik. FYS-MENA4111 - Lab 2. Check numerical convergence, Com-
puter lab 2018 Fall semester. 28.08.2018.

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