# 需要导入模块: from phonopy import Phonopy [as 别名]# 或者: from phonopy.Phonopy importproduce_force_constants[as 别名]fromphonopyimportPhonopyfromphonopy.interface.vaspimportread_vaspfromphonopy.file_IOimportparse_FORCE_SETSfromphonopy.file_IOimportparse_FORCE_CONSTANTS, write_FORCE_CONSTANTS cell = ...
# 需要导入模块: from phonopy import Phonopy [as 别名]# 或者: from phonopy.Phonopy importsymmetrize_force_constants[as 别名]fromphonopyimportPhonopyfromphonopy.interface.vaspimportread_vaspfromphonopy.file_IOimportparse_FORCE_SETSfromphonopy.file_IOimportparse_FORCE_CONSTANTS, write_FORCE_CONSTANTS cell ...
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。
phonon.write_projected_dos() This directly relates to the next question: do you want the option to save it in the schema? If so, you would need to develop a parser. The current approach saves the PDOS in an external file, similar to the TDOS format. I believe a simple adjustment to...
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, ...
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 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...