calculate_e-ph_coupling
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calculate_e-ph_coupling [2014/09/12 15:53] jelen created |
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| **Calcualtion of e-ph coupling** | **Calcualtion of e-ph coupling** | ||
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| 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. | 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. | ||
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| iephc = 1 | iephc = 1 | ||
| - | The calculation e-ph coupling is toggled by the keywords ''iephc'' in section ''&OPTION&'' of the input file ''fireball in'' | + | The calculation e-ph coupling is toggled by the keywords ''iephc'' in section ''&OPTION&'' of the input file ''fireball in''. |
| === fireball.in: === | === fireball.in: === | ||
| Line 29: | Line 30: | ||
| 40,41,42,43 ! list of eigenstates (those listed in eigens.dat) | 40,41,42,43 ! list of eigenstates (those listed in eigens.dat) | ||
| 4 ! number of modes to be analyzed (0...means all) | 4 ! number of modes to be analyzed (0...means all) | ||
| - | 35,36,37,38 ! list of vibrational modes | + | 35,36,37,38 ! list of vibrational modes |
| </code> | </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'' | + | 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: |
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| + | <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.1410530016.txt.gz · Last modified: 2014/09/12 15:53 (external edit)
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