[QE-users] A question on the ph.x q_in_band_form setup

Yang Liu rabbitkiller at 163.com
Thu Jun 2 04:39:32 CEST 2022


Dear QE community,

According to the docs of ph.x, the if q_in_band_form=.true., QE will automatically generates nq points along the line q(:,i)->q(:,i+1) with nq being the weight of point q(:,i). I am wondering how this actually goes.

For example, if I have an input file ph1.in with
&INPUTPH
......
q_in_band_form=.true.
.....
/
2
0 0 0 3
0.6 0 0

While another input file ph2.in goes

&INPUTPH
......
q_in_band_form=.false.
.....
/
4
0 0 0 1
0.2 0 0 1
0.4 0 0 1
0.6 0 0

Are the two input files ph1.in and ph2.in equivalent?

Thanks & Regards

 Yang Liu
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