calculate_e-ph_coupling
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision | Previous revision | ||
|
calculate_e-ph_coupling [2014/09/12 15:58] |
calculate_e-ph_coupling [2014/09/12 15:58] jelen |
||
|---|---|---|---|
| Line 1: | Line 1: | ||
| + | **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> | ||
| + | |||
| + | Namely we have to define, how many and which molecular orbitals will be analyzed. Eigenvalues of the selected molecular orbitals must be listed in an input file, which name is defined on 2nd line ( ''eigens.dat''). This file must be present in the working directory and it has to have following structure: | ||
| + | |||
| + | <code> | ||
| + | -4.66010 | ||
| + | -3.42451 | ||
| + | -2.48913 | ||
| + | -1.41136 | ||
| + | </code> | ||
| + | where each line contains the corresponding eigenvalue of the molecular orbital. Optionally, we can also calculate only selected e-ph couplings, see lines 7 and 8 in the file ''ephc.optional''. | ||
calculate_e-ph_coupling.txt ยท Last modified: 2014/09/12 15:58 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
