Name | Date | Size | #Lines | LOC | ||
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.. | 30-Nov-2020 | - | ||||
reference/ | H | 30-Nov-2020 | - | 3,061 | 2,133 | |
README | H A D | 30-Nov-2020 | 546 | 19 | 12 | |
run_example | H A D | 30-Nov-2020 | 6.2 KiB | 288 | 241 |
README
1This example tests ph.x together with PAW. 2 3The calculation proceeds as follows: 4 51) make a self-consistent calculation for C 6 (input=c.scf.in, output=c.scf.out). 7 82) make a phonon calculation for C at the Gamma point (input=c.phG.in, 9 output=c.phG.out). 10 113) make a phonon calculation for C at the X point (input=c.phX.in, 12 output=c.phX.out). 13 144) make a self-consistent calculation for ch4 in a small box 15 (input=ch4.scf.in, output=ch4.scf.out). 16 175) make a phonon calculation at the Gamma point (input=ch4.phG.in, 18 output=ch4.phG.out). 19