Table 3 Average time costs for one irreducible \(k\)-point in each method

From: High-efficiency computational methodologies for electronic properties and structural characterization of Ge-Sb-Te based phase-change materials

 

Time (second)

Sb2Te3

GST-147

GST-124

GST-225

GST-326

GeTe

GGA

0.7

1.0

1.2

0.4

3.5

0.1

GGA + SOC

1.1

1.7

4.1

0.4

11.4

0.2

shGGA-1/2

0.7

1.2

1.2

0.4

3.5

0.1

shGGA-1/2 + SOC

1.1

2.0

4.0

0.5

13.2

0.2

HSE06

2380

1875

5063

5879

7643

108.7

HSE06 + SOC

7392

6379

5023

1827

14646

477.7

SCAN

4.5

27.7

4.8

1.1

6.0

0.4

SCAN + SOC

16.0

10.0

36.3

4.9

44.7

1.5

mBJ

22.5

14.7

38.7

6.0

169.2

3.1

mBJ+SOC

60.0

84.0

271.6

42.0

332.4

13.5

  1. This table lists the average computational time cost, in seconds, required to process one irreducible k-point for each of the six materials (Sb2Te3, GST-147, GST-124, GST-225, GST-326, GeTe) across various methods, including GGA, shGGA-1/2, HSE06, SCAN, mBJ and their respective versions with spin-orbit coupling (SOC) included.
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