0.000000 0.000000 0.000000 0.500000 0.000000 0.500000 0.625000 0.250000 0.625000, 0.375000 0.375000 0.750000 0.000000 0.000000 0.000000 0.500000 0.500000 0.500000 0.500000 0.250000 0.750000 0.500000 0.000000 0.500000 BAND_LABELS = $\Gamma$ X U K $\Gamma$ L W X FORCE_CONSTANTS = WRITE FC_SYMMETRY = ....
-f {001..0xx}/vasprun.xml得到force_sets，然后创建一个band.conf，设置force_constrants=write。
From the output files created by the DFT code, Fourthorder reconstructs the full fourth-order IFC matrix and writes it in the right format to FORCE_CONSTANTS_4TH. We suggest that users test the convergence of 4th-IFCs with respect to the finite displacement (H). You can modify the header...
For the sake of brevity, let us write these expressions as follows: (6) ^"n = Pi sin2 + qi cos2 + r, sin cos (f>, Fi2 = p2 sin2 + q2 cos2 $ + r2 sin cos 4>, F22 = p3 sin2 + q3 cos2 (7) Similarly, using the data for the isotopic counterpart of the molecule, ...
For an equal electron energy one can consider the potential vibrational energy of the molecule in the Born-Oppenheimer approximation which we write as the sum of the energies of the ff and v electronsdoi:10.1007/BF00525413N. F. Kovalenko...