Herringbone polymorphs by PBE-D3paw900 (total energies in meV/mol, mol=7 atoms, P212121*=P212121:084yx): ---------------------------------------------------------------------------------------------------------------------------- SG V1 23s4 RMSD phi xi2 y2 z3 d xi Eacc E ZPE E(T) F(T) frequenc elastic eigenval Ao^3 Ao deg Ao Ao Ao meV meV meV meV meV meV meV GPa GPa GPa ---------------------------------------------------------------------------------------------------------------------------- a P21/nxz 11.60 00+0 .014 62.02 0.301 7.527 5.544 4.674 0.150 0.0 0.0 0.0 0.0 0.0 3.74 7.42 1.89 2.41 5.73 c P212121* 11.58 00-+ .039 66.03 0 7.238 5.752 4.623 1/4 2.5 2.9 1.7 2.6 2.3 1.90 6.52 -16.74 0.30 0.46 b P21/cxz 11.58 00-0 .009 -69.40 -0.378 7.065 5.891 4.599 -0.189 6.1 6.4 4.7 6.2 5.3 -1.71 6.00 0.83 0.88 3.25 aH Pmcn 11.65 00+0 .030 64.39 0 7.428 5.641 4.663 0 11.2 11.2 9.4 4.0 9.2 -2.90 6.67 -0.86 0.55 4.76 bH Pmnb 11.86 00-0 .012 -63.12 0 7.559 5.642 4.716 0 24.3 24.7 21.9 23.5 22.0 1.59 4.20 -0.35 0.57 3.22 -----Shifted---------------------------------------------------------------------------------------------------------------- ax P21/nxz 11.61 00+0 .015 62.30 0.285 7.517 5.553 4.673 0.143 0.1 0.1 -0.3 0.0 -0.6 3.44 7.15 0.53 1.12 2.87 ay P21/nxz 11.65 00+0 .012 62.26 1/3 7.527 5.564 4.680 1/6 0.5 -----Oligomers-------------------------------------------------------------------------------------------------------------- SG V1 23s4 RMSD phi xi2 y2 z3 d xi z2 xi3 file ---------------------------------------------------------------------------------------------------------------------------- o2 P21/c 11.72 +0-+ .230 59.77 0.370 7.583 5.652 4.599 0.152 -0.447 -0.066 bithiophene/cryst_PBE-D3paw900 o4 P21/cxz 11.73 +0-+ .086 62.59 0.371 7.486 5.647 4.667 0.180 -0.072 -0.011 oligothiophene4/cryst_PBE-D3paw900 o6 P21/cxz 11.70 +0-+ .075 62.19 0.343 7.498 5.605 4.672 0.169 -0.031 -0.004 oligothiophene6/cryst_PBE-D3paw900 ---------------------------------------------------------------------------------------------------------------------------- Polymorph notations: a - in-phase b - anti-phase c - in-phase zigzag H - high-symmetry