Coverage for gpaw/test/test_negative_eigerror.py: 100%

1from gpaw import GPAW, PW, MethfesselPaxton 

2from ase.spacegroup import crystal 

3 

4 

5def test_negative_eigerror(): 

6 graphite = crystal(symbols=['C', 'C'], 

7 basis=[[0, 0, 1 / 4], 

8 [1 / 3, 2 / 3, 1 / 4]], 

9 spacegroup='P63/mmc', 

10 cellpar=[2.464, 2.464, 6.711, 90, 90, 120]) 

11 

12 graphite.calc = GPAW(mode=PW(400), 

13 occupations=MethfesselPaxton(5.0, 1), 

14 nbands=20, 

15 kpts=(3, 3, 3)) 

16 

17 graphite.get_potential_energy()