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:
&OPTION basisfile = answer.bas icluster = 1 sigmatol = 0.00000001 max_scf_iterations = 100 iephc = 1 &END
Control parameters of the e-ph coupling calculation are set in file ephc.optional, which must be present in the work directory.
ephc.optional:
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
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.1410530016.txt.gz · Last modified: 2014/09/12 15:53 (external edit)
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