The ABINIT Users Mailing List ( CLOSED )

[<ilukacevic@fizika.unios.hr>]

Dear colleagues,

I encountered an issue for which I seek a reason. I am trying to calc. rf
phonon in a rocksalt phase and then analyse the DDBs with anaddb. The rocksalt
phase I've set up using

   angdeg   3*90
   brvltt  -1
  spgroup   225

The ouptu file recognized the space group and I got the DDBs. In the output
file rprims are

rprim    0.0000000000E+00  4.7300000000E+00  4.7300000000E+00
              4.7300000000E+00  0.0000000000E+00  4.7300000000E+00
              4.7300000000E+00  4.7300000000E+00  0.0000000000E+00

which I took as ok, taking in account the explanation from the input variables
help file

"If brvltt=-1, the code will assign brvltt from the space group information,
then reduce the unit cell to a primitive unit cell. The echo of acell and 
rprim
might thus differ from those derived directly from the input variables."

Then I merged the DDBs, and set up a anaddb input with

  brav    2

using the same mesh for q-point as the one for k-point in the rf phonon input
file (6 6 6).

But when I start the anaddb, it stops with the message

 chkrp9 : ERROR -
  The input variable rprim does not correspond to the
  fixed rprim to be used with brav=2 and ifcflag=1 :
   0  1/2  1/2
  1/2  0   1/2
  1/2 1/2  1/2
  Action : rebuild your DDB by using the latter rprim.

I am confused here as to why this happens. I am grateful for any help.

I have tried to set brav to 1, but then anaddb complained about not having the
appropriate DDBs.


Thank you in advance1

Igor Lukacevic