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ngqpt variable in anaddb


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  • From: jzwanzig@dal.ca
  • To: forum@abinit.org
  • Subject: ngqpt variable in anaddb
  • Date: Mon, 3 Dec 2007 22:44:43 +0100

Dear Colleagues,

I am computing the phonon spectrum of a cubic solid (with a large unit cell).
I am a little puzzled about the input variable "ngqpt" for anaddb. I computed
the phonons using kptrlatt 2 2 -2 -2 2 -2 -2 2 2, and the set of qpts
obtained from this as in the tutorial. There were six such q-points,
including gamma. What is the proper input for anaddb? ngqpt 2 2 2, or
something else? I am afraid I made a mistake with my initial choice of
kptrlatt, and it is not really compatible with what anaddb can do. Any advice
is welcome.

Thanks,
Joe




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