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[Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>]

Hello,

I am using abinit version 5.5.3 (parallel executable) and found a strange error when I used the following input file.  The log file gives the error as ---

 irrzg : ERROR -
  irep=    8 not a divisor of nsym_used=    42
 This usually indicates that the input symmetries do not form a group.
 Action : check the input symmetries carefully do they form a group ? If they do, there is a code bug.
-P-0000
-P-0000  leave_new : decision taken to exit ...

I am not sure what is wrong with the input.  I am basically trying to construct a 2x2x2 supercell of the compound La2O2S using another freely available code and do self-consistent run. I have used the same code earlier and it worked fine.

I have tried running the input file with abinit 4.6 too and it gave the same error.

Can anyone please suggest a solution to this issue ?  Another related question - can abinit construct a supercell itself ?

The log file is attached with this mail.

thanks,
Anurag

----------------------------input.in-----------------
# La2 O2 S

nband 180
kptopt 1          # Option for the automatic generation of k points,
                   # taking into account the symmetry
nshiftk 1
shiftk  0 0 0  # These shifts will be the same for all grids
ngkpt  2 2 4

toldfe  1.0d-6

# Definition of the atom types
ntypat  3         # There are 3 types of atoms
znucl 57 8 16   

# Definition of the atoms
chkprim 0

acell 8.098 8.098 13.878  Angstrom
angdeg   90.  90.  120.
natom        40
# 1 = La 2 = O 3 = S
typat   1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
            2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
            3 3 3 3 3 3 3 3
xangst
       2.0245000100     1.1688456133     1.9379933044
       4.0490000400     4.6753824533     8.8769932844
       0.0000000400     4.6753824533     8.8769932844
       6.0735000100     1.1688456133     8.8769932844
       2.0245000100     1.1688456133     8.8769932844
       4.0490000400     4.6753824533     1.9379933044
       0.0000000400     4.6753824533     1.9379933044
       6.0735000100     1.1688456133     1.9379933044
       0.0000000200     2.3376912267     5.0010066756
       2.0245000500     5.8442280667    11.9400066556
      -2.0244999500     5.8442280667    11.9400066556
       4.0490000200     2.3376912267    11.9400066556
       0.0000000200     2.3376912267    11.9400066556
       2.0245000500     5.8442280667     5.0010066756
      -2..0244999500     5.8442280667     5.0010066756
       4.0490000200     2.3376912267     5.0010066756
       2.0245000100     1.1688456133     4.3625492874
       4.0490000400     4.6753824533    11..3015492674
       0.0000000400     4.6753824533    11.3015492674
       6.0735000100     1.1688456133    11.3015492674
       2.0245000100     1.1688456133    11.3015492674
       4.0490000400     4.6753824533     4.3625492874
       0.0000000400     4.6753824533     4.3625492874
       6.0735000100     1.1688456133     4.3625492874
       0.0000000200     2.3376912267     2.5764506926
       2.0245000500     5.8442280667     9.5154506726
      -2.0244999500     5.8442280667     9.5154506726
       4.0490000200     2.3376912267     9.5154506726
       0.0000000200     2.3376912267     9.5154506726
       2.0245000500     5.8442280667     2.5764506926
      -2.0244999500     5.8442280667     2.5764506926
       4.0490000200     2.3376912267     2.5764506926
       0.0000000000     0.0000000000     0.0000000000
       2.0245000300     3.5065368400     6.9389999800
      -2.0244999700     3.5065368400     6.9389999800
       4.0490000000     0.0000000000     6.9389999800
       0.0000000000     0.0000000000     6.9389999800
       2.0245000300     3.5065368400     0.0000000000
      -2.0244999700     3.5065368400     0.0000000000
       4.0490000000     0.0000000000     0.0000000000
prtvol 3
prtwf 0
prtden 0
 
ecut 60.0         # Maximal kinetic energy cut-off, in Hartree

nstep 120         
diemac 12.0     
-----------------------------------

---

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Attachment: input.log
Description: Binary data