Coverage for gpaw/test/big/hsk/hsk.py: 0%

1"""Collection of bulk systems. 

2 

3From this paper: 

4 

5 Judith Harl, Laurids Schimka, and Georg Kresse 

6 

7 Assessing the quality of the random phase approximation for lattice 

8 constants and atomization energies of solids 

9 

10 PHYSICAL REVIEW B 81, 115126 (2010) 

11""" 

12 

13# The data is: Crystal structure, 6 lattice constants (PBE, LDA, 

14# EXX, RPA, RPA+, experiment), 6 cohesive energies and PBE bulk 

15# modulus: 

16data = { 

17 'C': ['diamond', 3.569, 3.534, 3.540, 3.572, 3.578, 3.553, 

18 7.72, 9.01, 5.18, 7.00, 6.93, 7.55, 434], 

19 'Si': ['diamond', 5.466, 5.404, 5.482, 5.432, 5.445, 5.421, 

20 4.55, 5.34, 2.82, 4.39, 4.33, 4.68, 89], 

21 'Ge': ['diamond', 5.765, 5.627, 5.701, 5.661, 5.676, 5.644, 

22 3.71, 4.62, 1.95, 3.59, 3.53, 3.92, 58], 

23 'SiC': ['zincblende', 4.378, 4.332, 4.351, 4.365, 4.374, 4.346, 

24 6.40, 7.45, 4.36, 6.04, 5.96, 6.48, 212], 

25 'AlN': ['zincblende', 4.397, 4.344, 4.346, 4.394, 4.402, 4.368, 

26 5.72, 6.68, 3.65, 5.46, 5.39, 5.85, 194], 

27 'AlP': ['zincblende', 5.501, 5.435, 5.513, 5.467, 5.479, 5.451, 

28 4.09, 4.87, 2.53, 4.07, 4.02, 4.32, 83], 

29 'AlAs': ['zincblende', 5.727, 5.630, 5.698, 5.675, 5.690, 5.649, 

30 3.69, 4.52, 2.15, 3.67, 3.61, 3.82, 67], 

31 'GaN': ['zincblende', 4.551, 4.460, 4.485, 4.519, 4.528, 4.520, 

32 4.37, 5.46, 2.22, 4.23, 4.17, 4.55, 171], 

33 'GaP': ['zincblende', 5.507, 5.396, 5.519, 5.442, 5.456, 5.439, 

34 3.48, 4.39, 1.83, 3.48, 3.46, 3.61, 76], 

35 'GaAs': ['zincblende', 5.749, 5.611, 5.706, 5.661, 5.675, 5.640, 

36 3.14, 4.09, 1.51, 3.14, 3.09, 3.34, 60], 

37 'InP': ['zincblende', 5.955, 5.827, 5.940, 5.867, 5.882, 5.858, 

38 3.14, 4.15, 1.56, 3.12, 3.07, 3.47, 59], 

39 'InAs': ['zincblende', 6.184, 6.029, 6.120, 6.070, 6.087, 6.047, 

40 2.88, 3.80, 1.31, 2.85, 2.80, 3.08, 49], 

41 'InSb': ['zincblende', 6.633, 6.452, 6.585, 6.494, 6.514, 6.468, 

42 2.63, 3.50, 1.10, 2.59, 2.55, 2.81, 37], 

43 'MgO': ['rocksalt', 4.259, 4.169, 4.173, 4.225, 4.233, 4.189, 

44 4.98, 5.88, 3.47, 4.91, 4.83, 5.20, 149], 

45 'LiF': ['rocksalt', 4.069, 3.913, 3.991, 3.998, 4.010, 3.972, 

46 4.33, 4.94, 3.25, 4.20, 4.15, 4.46, 68], 

47 'NaF': ['rocksalt', 4.707, 4.511, 4.614, 4.625, 4.635, 4.582, 

48 3.82, 4.38, 2.79, 3.77, 3.71, 3.97, 45], 

49 'LiCl': ['rocksalt', 5.149, 4.967, 5.272, 5.074, 5.091, 5.070, 

50 3.37, 3.83, 2.68, 3.36, 3.31, 3.59, 32], 

51 'NaCl': ['rocksalt', 5.697, 5.469, 5.778, 5.588, 5.607, 5.569, 

52 3.10, 3.50, 2.54, 3.15, 3.11, 3.34, 24], 

53 'Na': ['bcc', 4.196, 4.056, 4.494, 4.182, 4.208, 4.214, 

54 1.08, 1.26, 0.23, 1.00, 0.98, 1.12, 8], 

55 'Al': ['fcc', 4.035, 3.983, 4.104, 4.037, 4.052, 4.018, 

56 3.44, 4.04, 1.33, 3.22, 3.14, 3.43, 77], 

57 'Cu': ['fcc', 3.634, 3.523, 3.968, 3.597, 3.606, 3.595, 

58 3.48, 4.55, 0.03, 3.36, 3.30, 3.52, 138], 

59 'Rh': ['fcc', 3.824, 3.753, 3.748, 3.811, 3.819, 3.794, 

60 5.74, 7.67, -2.88, 5.05, 4.97, 5.78, 255], 

61 'Pd': ['fcc', 3.935, 3.830, 4.003, 3.896, 3.905, 3.876, 

62 3.74, 5.08, -1.26, 3.41, 3.35, 3.94, 162], 

63 'Ag': ['fcc', 4.146, 4.002, 4.507, 4.087, 4.098, 4.062, 

64 2.52, 3.64, 0.52, 2.64, 2.58, 2.98, 90]}