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..30-Nov-2020-

reference/H30-Nov-2020-3,0612,133

READMEH A D30-Nov-2020546 1912

run_exampleH A D30-Nov-20206.2 KiB288241

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