SG V a b c alpha beta gamma E ZPE E(T) F(T) frequencies(meV) elasticity eigenvalues (paw900) --- cryst-a --------------------------------------------------------------------------------------------------------------------------------------------- PBE-MBDpaw600 Pmcn 6.97 2.552 4.69 6.99 90 90 90 PBE-D3paw900 Pmcn 7.30 2.554 4.85 7.07 90 90 90 6.42 10.01 13.65 14.02 2.3 3.2 4.8 7.3 17.2 329 PBE-D3paw600 Pmcn 7.32 2.554 4.81 7.16 90 90 90 6.64 11.04 13.43 13.80 1.7 2.8 2.9 8.2 18.5 328 VDW-DF2paw600 Pmcn 7.58 2.579 4.99 7.06 90 90 90 4.08 11.39 13.89 14.87 1.0 1.7 2.5 8.4 23.6 307 exp Pmcn 7.79 2.551 4.95 7.41 90 90 90 --- cryst-c --------------------------------------------------------------------------------------------------------------------------------------------- PBE-MBDpaw600 C2/m 7.01 2.555 4.51 7.59 74.1 90 90 PBE-D3paw900 C2/m 7.33 2.554 4.63 7.76 73.4 90 90 2.0 1.2 1.7 1.6 5.88 6.90 10.50 14.94 1.3 2.2 3.8 14.2 16.6 327 PBE-D3paw600 C2/m 7.35 2.556 4.61 7.78 74.1 90 90 1.9 0.8 1.3 1.2 6.47 7.03 11.07 14.50 0.9 1.2 3.3 15.6 20.5 326 VDW-DF2paw600 C2/m 7.60 2.580 4.66 7.88 74.3 90 90 1.3 0.5 1.0 1.0 4.06 5.81 12.49 15.32 0.5 0.7 2.3 15.3 22.8 306 --- cryst-d --------------------------------------------------------------------------------------------------------------------------------------------- PBE-MBDpaw600 Pmm2 7.04 2.551 4.47 7.41 90 90 90 PBE-D3paw900 Pmm2 7.36 2.554 4.57 7.58 90 90 90 3.7 3.1 3.4 3.0 5.68 6.50 12.25 15.95 -0.5 2.2 3.4 15.0 19.5 326 PBE-D3paw600 Pmm2 7.40 2.555 4.57 7.61 90 90 90 3.7 2.7 3.1 2.6 5.66 6.78 11.80 14.39 -0.3 1.4 2.2 16.4 21.6 324 VDW-DF2paw600 Pmm2 7.65 2.579 4.62 7.71 90 90 90 2.8 2.3 2.7 2.4 3.08 3.89 12.37 16.83 -1.0 1.1 1.5 18.5 23.2 305 --- cryst-e --------------------------------------------------------------------------------------------------------------------------------------------- PBE-MBDpaw600 Bmcm 7.13 2.554 4.48 7.48 90 90 90 PBE-D3paw900 Bmcm 7.43 2.555 4.55 7.67 90 90 90 5.7 3.1 -7.7 5.0 -7.43 -3.12 7.50 14.82 -1.9 3.6 4.4 14.2 20.2 323 PBE-D3paw600 Bmcm 7.47 2.555 4.57 7.67 90 90 90 5.5 2.7 -8.0 4.6 -8.55 -2.94 8.09 14.43 -2.3 2.5 4.3 14.7 21.6 322 VDW-DF2paw600 Bmcm 7.67 2.580 4.60 7.75 90 90 90 3.9 2.3 -2.7 3.6 -3.82 4.20 5.71 15.73 -2.4 1.3 3.3 19.1 24.6 303 Notes: total energies in meV/mol, T=300K, mol=3 atoms k-grid is too small for PBE-MBD