Shiftk not fully printed out in output file

Running Abinit Ground state
1

Hello all,

I just noticed that even though I set nshiftk 4 and shiftk to usual monkohrst-pack grids, only the first shiftk is printed out in the output file (and log file as well). I looked at the abinit basic tutorials on the abinit website and the same behavior is observed (look at tbase3_3.abi/abo). My question is then:

is this a new normal behavior or a bug? Also does this affect the shiftk employed in the calculation or just the printed value is wrong?

Cheers

2

Dear Felix,
The output file is correct ! Actually, ABINIT recognized that your shiftk values are consistent with an homogeneous grid with nshiftk 1 ,
that can be correctly specified with kptrlatt instead of using ngkpt . So, in tbase3_3.abi one finds
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

ngkpt1 2 2 2 # Definition of the different grids
ngkpt2 4 4 4
ngkpt3 6 6 6
ngkpt4 8 8 8

while in tbase3_3.abo , the SAME grids are echoed with

     kptrlatt1       2   -2    2     -2    2    2     -2   -2    2
     kptrlatt2       4   -4    4     -4    4    4     -4   -4    4
     kptrlatt3       6   -6    6     -6    6    6     -6   -6    6
     kptrlatt4       8   -8    8     -8    8    8     -8   -8    8

       shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01

OK, perhaps ABINIT is too clever…
I will complete the documentation of tbase3_3.abi in order to draw the attention of the user to this clever representation of the grid…

Best regards,
Xavier

3

Ok thanks for the details!