Name | Date | Size | #Lines | LOC | ||
---|---|---|---|---|---|---|
.. | 30-Nov-2020 | - | ||||
reference/ | H | 30-Nov-2020 | - | 735 | 497 | |
README | H A D | 30-Nov-2020 | 364 | 12 | 7 | |
run_example | H A D | 30-Nov-2020 | 3.4 KiB | 160 | 126 |
README
1 2This example illustrates how to use pw.x and ph.x to calculate 3dynamic polarizability of methane molecules (experiment stage) 4 5The calculation proceeds as follows 6 71) make a self-consistent calculation (input=ch4.scf.in, 8 output=ch4.scf.out) 9 102) make a (imaginary) frequency dependent polarizability calculation 11 (input=ch4.fpol.in, output=ch4.fpol.out). 12