[Pw_forum] primitive orthorohmbic face centred phonons

Adeagbo Waheed Adeniyi adeagbo at thp.Uni-Duisburg.de
Wed Jun 21 18:15:13 CEST 2006

Dear all,
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)!

     stopping ...

Here is my input file 

   nr1=2,nr2=2, nr3=2, zasr=.true., fild='system222.fc'

where 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.

I never encounter any problem for other lattice  such as 
fcc of the same system calculated so far.

Any advice will be highly appreciated.

Best regards

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