Polymorphs by PBE-D3paw900 (meV/mol, mol=8 atoms): E SG nm phi RMSD xi z phi RMSD a bxi by bz cxi cz a 0 P-1 1 -23.69 .0034 0.0675 3.776 -23.69 .0034 5.819 0.2302 5.103 0.849 0.1350 7.552 b 18 P-1 2 -10.44 .0074 0.1881 3.538 168.73 .0057 5.817 -0.1738 5.473 1.301 0.3762 7.075 sL 76 P-1 2 10.84 .0050 0.1961 3.519 -173.32 .0038 5.817 0.1454 5.805 1.386 0.3922 7.038 sH 147 Pccm 2 0 .0033 0 3.614 180 .0033 5.815 0 6.101 0 0 7.229 * cryst-b with doubled period and antialigned along Y relaxes to aligned structure (cryst-bx, 45 meV/mol) Polymorphs by VDW-DF2paw600: SG V a b c alpha beta gamma E(meV/mol) mol=8 atoms --------------------------------------------------------------------------------------- b P-1 7.47 5.859 6.086 7.624 73.02 72.40 98.72 0 Ebind=0.63 eV/mol a P-1 7.73 5.862 6.055 7.158 89.29 98.65 80.46 32 sL P-1 7.82 5.854 5.971 7.545 84.31 73.14 83.36 68 sH Pccm 8.22 5.851 6.129 7.335 90.00 90.00 90.00 118