[Pw_forum] primitive orthorohmbic face centred phonons
giannozz at nest.sns.it
Thu Jun 22 12:14:35 CEST 2006
On Wednesday 21 June 2006 18:15, Adeagbo Waheed Adeniyi wrote:
> I am trying to do phonon calculation of a primitive orthorohmbic face
> centred unit cell with 2*2*2 uniform q grid, the nscf and the phonon
> calculation are right but when I performed q2r.x after the runs the program
> stopped with error messages
> from init : error # 1
> missing q-point(s)!
> [...] q-values obtained from c/a and b/a ratios using kpoints.x are
> 0.0000000 0.0000000 0.0000000 for system.dynG
> 0.5000000 -0.5216606 0.4487578 for Q1
> 1.0000000 0.0000000 0.0000000 for Q2
> 0.0000000 0.0000000 0.8975155 for Q3
> 0.0000000 1.0433213 0.0000000 for Q4
> I used these values in phonon calculations.
there might be a mismatch between these points and what the code expects.
Even a small difference might do the job. Please try to calculate the phonon
dispersion with ldisp.true. and nq1=nq2=nq3=2
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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