calculate_e-ph_coupling
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| - | **Calcualtion of e-ph coupling** | ||
| - | Here we describe how to calculate the vibrational modes of molecules using dynamical matrix. Note, the calculation of the e-ph coupling is meant only for non periodic systems or with only Gamma k-point. | ||
| - | | ||
| - | iephc = 1 | ||
| - | The calculation e-ph coupling is toggled by the keywords ''iephc'' in section ''&OPTION&'' of the input file ''fireball in'' | ||
| - | |||
| - | === fireball.in: === | ||
| - | |||
| - | <code> | ||
| - | &OPTION | ||
| - | basisfile = answer.bas | ||
| - | icluster = 1 | ||
| - | sigmatol = 0.00000001 | ||
| - | max_scf_iterations = 100 | ||
| - | iephc = 1 | ||
| - | &END | ||
| - | </code> | ||
| - | |||
| - | Control parameters of the e-ph coupling calculation are set in file ''ephc.optional'', which must be present in the work directory. | ||
| - | === ephc.optional: === | ||
| - | |||
| - | <code> | ||
| - | ephc.dat ! output file | ||
| - | eigens.dat ! input file with reference eigenvalues (for zero displacement) | ||
| - | 20 ! effective temperature [K] | ||
| - | 28.08 ! effective mass [a.u.] | ||
| - | 4 ! number of eigenstates which will be analyzed | ||
| - | 40,41,42,43 ! list of eigenstates (those listed in eigens.dat) | ||
| - | 4 ! number of modes to be analyzed (0...means all) | ||
| - | 35,36,37,38 ! list of vibrational modes | ||
| - | </code> | ||
| - | |||
| - | We have to define which molecular orbitals will be analyzed. Eigenvalues of the selected molecular orbitals must be listed in the file ''eigens.dat'' | ||
calculate_e-ph_coupling.txt ยท Last modified: 2014/09/12 15:58 (external edit)
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