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[jian sun <jasonsun98@hotmail.com>]

Dear all,
 
I want to use anaddb to analyze the el-ph coupling of a small system with Cmca symmetry. I run the perterbation calculations as the tutorial and use 2x2x2 q-point grad. which contains 6 q-points.
 
the input file for abinit is just like this but run over all the 6 q-point,
-----------------------------------------------------------------
#
#  qpoint Gamma
#
#  DATASET 2: construct the wavefunctions at k+q (same as at k,
#     but kept for similarity to the other qpoints).
#
iscf2    -3                            tolwfr2  1.0d-18 getden2  1             kptopt2  3 nqpt2  1 qpt2   0.0 0.0 0.0
#
#  DATASET 3,4,5: perturbation at q=Gamma along reduced direction 1,2,3
#
rfatpol3  1 4 rfdir3  1 0 0 rfphon3  1 tolvrs3   1.0e-8 getwfk3  1 getwfq3   2 kptopt3  3 nqpt3  1 qpt3   0.0 0.0 0.0
rfatpol4  1 4 rfdir4  0 1 0 rfphon4  1 tolvrs4   1.0e-8 getwfk4  1 getwfq4   2 kptopt4  3 nqpt4  1 qpt4   0.0 0 .0 0.0
rfatpol5  1 4 rfdir5  0 0 1 rfphon5  1 tolvrs5   1.0e-8 getwfk5  1 getwfq5   2 kptopt5  3 nqpt5  1 qpt5   0.0 0.0 0.0
------------------------------------------------------------------
 
is there any error here?
 
the perterbation calculations finished nicely. I merged the BBD and GKK file successfully. But when I use ANADDB, the program exited with an error, the last lines is like this:
 
------------------------------------------------------------
... 
read_gkk : calling insy3 to examine the symmetries of the full perturbation
 idir =   3 ipert =   1 and Q point =    8
 insy3 : found     2 symmetries that leave the perturbation invariant :
   1   0   0   0   1   0   0   0   1
   0   1   0   1   0   0   0   0   1
 read_gkk : Done completing the kpoints for pert    3
 read_gkk : test_flag =            0
 read_gkk: tdonecompl =            0
 read_gkk  : ERROR-
 gkk element    4     1     1 was not found by symmetry operations  on the irreducible perturbations and qpoints given
 leave_new : decision taken to exit ...
------------------------------------------------------------
 
what couse this error?
 
I used the same input file for anaddb as the tutorial, which must be wrong, should I change the q-path for this perticular symmetry?
 
----------------------
# turn on calculation of the electron-phonon quantities
elphflag 1
# Path in reciprocal space along which the phonon linewidths
#  and band structure will be calculated
nqpath 7
qpath
 0.0 0.0 0.0
 1/2 1/2 0.0
 1   1   1
 1/2 1/2 1/2
 1/2 1/2 0.0
 1/2 3/4 1/4
 1/2 1/2 1/2
# Coulomb pseudopotential parameter
mustar 0.136
# Minimalistic qpoint grid
ngqpt 2 2 2
#  impose acoustic sum rule in a symmetric way
asr 2
dipdip 1
#  bravais lattice necessary
brav 1
# qpt grid
nqshft 1
q1shft 0.0 0.0 0.0
#
ifcflag 1
ifcana 1
#  ifc for all atoms?
natifc 0
atifc 1 2 3
#  print dielectric matrix with freq dependence
dieflag 0
#  print out eigenvectors and symmetrize dyn matrix
eivec 1
#Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 1
qph1l
              0.00000000E+00  0.00000000E+00  0.00000000E+00 1
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
  symdynmat 0
------------------------------

 
another system with different symmetry encountered the same error at the same point. so there must be something wrong in my input file.
 
Thank you very much!
 
Best regards,
-- 
 Jian Sun 
 Steacie Institute for Molecular Sciences (SIMS) 
 National Research Council of Canada (NRC) 
 100 Sussex Drive, Ottawa, ON, K1A 0R6 
 

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