parameter

value

lattice parameter
(Å)

bulk modulus
(GPa)

lattice energy
(kcal/mol)

integration of

1

5.3066

-

–141.5

total energy

2

5.2822

-

–216.9

(parameter 1)

3

5.5044

34.14

–198.5

4

5.4985

33.81

–200.7

integration

1

5.5041

-

-

of matrix elements

2

5.5044

34.14

–198.5

(parameter 2)

3

5.5044

34.13

–198.5

4

5.5044

34.13

–198.5

auxiliary basis set

1

5.3555

32.44

–145.4

(parameter 3)

2

5.5044

34.14

–198.5

3

5.5039

34.28

–198.3

Experiment

5.57

28.5

189