QE中用GRID进行phonon计算
- 第一步，scf计算
- 第二步，A preparatory phonon run with start_irr=0, last_irr=0 calculates the displacement patterns:
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ph0.in phonons calculation
&inputph
tr2_ph=1.0d-16,
prefix='carbyne',
outdir='./'
! epsil=.true. !use for insulators
ldisp=.true.
nq1=10, nq2=1, nq3=1
start_irr = 0
last_irr = 0
! amass(1) = 0.0
fildyn='carbyne.dyn'
fildvscf='dvscf'
/
- 第三步：ph.x is run for each representation of each q point. The code runs with different outdir and only the xml files are copied in the same outdir (input input.#q.#irr, output output.#q.#irr)
