[Pw_forum] Plotting phonon dispersion
vh261281 at dal.ca
Mon Feb 19 20:25:43 CET 2018
1. You could use the ibrav=0 results. In the matdyn.in, do not use
Instead, explicitly give the coordinates of each high-symmetry point in cartesian.
2. Four days sounds like a long time unless you are running on few nodes. If a run takes several days, you can break it up into several parts using start_q and last_q.
3. I am not sure if specifying the high-symmetry points by just using their labels in matdyn.in will work for ibrav=6. It might.
> On Feb 19, 2018, at 2:27 PM, elchatz at auth.gr wrote:
> Ok, I am confused again.
> I used ibrav=0 in the scf run that eventually gave me the error in matdyn.x.
> I am running it again. This time I've used,
> ibrav = 6,
> celldm(1) = [..]
> celldm(3) = [..]
> in the scf. It's good to know if this is more possible to work as ph.x
> takes about 4 days.
> Quoting Lorenzo Paulatto <paulatz at gmail.com>:
>> On 02/19/2018 03:14 PM, Saif Ullah wrote:
>>> Dear Eleni,
>>> Did you use ibrav=0? If so, then you need to use q_in_band_form=.false.
>> Neither of these two bits of advice is correct:
>> 1. q_in_band_form can be used with ibrav=0 as usual, and works just as
>> well as long as you specify the point coordinates
>> 2. there is no specific reason to use crystal coordinates with ibrav=0,
>> you can, as usual, but by no mean you "need to"
>> kind regards
>> Lorenzo Paulatto - Paris
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
> Pw_forum mailing list
> Pw_forum at pwscf.org
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