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[zhangtingPKU <zhangting@pku.edu.cn>]

Dear everyone:

     When I use ABINIT to calculate phonons,using the configurations just like the trf2_1.in, there is a mis-matching between the number of k-points in different datasets.

In the DS3(phonon at Gamma), because the keyword kptopt=2(use time-reversal symmetry), there are 112 k-points(see the attachment DS3), but in the DS4(phonon at other q point),which kptopt=3

(means no symmetry imposed), the k-points is not just the twice, but 216(also see the attachment DS4). This fact is a puzzle to me. And as a result, when I use MRGDDB code to create a uniform DDB file,

an error messege appears:

--------------------------------------------------------

   read the input derivative database number     2
   compare the current and input DDB information
   chki8 : ERROR -
    Comparing integers for variable  nkpt.
    Value from input DDB is       112 and      <----
          from transfer DDB is       216.           <----- not just twice
    Action : check your DDBs.

   leave_new : decision taken to exit ...

-------------------------------------------------------

    I'm puzzled why it happens ?

 

 

 

 

 

Attachment: phonono_DS4_DDB
Description: Binary data

Attachment: phonon.in
Description: Binary data

Attachment: phonono_DS3_DDB
Description: Binary data