The ABINIT Users Mailing List ( CLOSED )

["Dr. Aldo Romero" <aromero@qro.cinvestav.mx>]

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Dear abinitiers,

I am calculating the phonon dispersion relation of a polar system
such as PbS and I have obtained good results for the Gamma frequencies,
specially in the splitting TO-LO, Then, I did calculate a set of
matrices that I did merge with mrgddb.
After that, I did calculate several points by using anaddb to reproduce
the dispersion relation, but to my surprise, the Gamma value came wrong,
no splitting was present. I did used Abinit 4.6.5 (I did also used
5.2.4) and the input for the anaddb is attached.

Is there any idea where this problem cam from? I really appreciate any
advice!

Thanks!

- -aldo.

- --
- -------------------------------------------
Prof. Aldo Humberto Romero
CINVESTAV-QUERETARO
Libramiento Norponiente No 2000
Real de Juriquilla
76230 Queretaro, Qro, Mexico

email:  aromero@qro.cinvestav.mx
        aldo@ipicyt.edu.mx
Phone:  (52)-442-441 4909
Fax: (52) 442 441 4938

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 ifcflag   1     ! Interatomic force constant flag
 asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
 dielflag 1
 enunit   2
 eivec   0 
 thmflag 0  !activate calculation thermal properties
 ng2qpt 480 480 480 !defines the largest grid used to converge DOS and thm. 
prop.
 ngrids  40     !default value, defines the number of grids used to
 q2shft  0.0  0.0  0.0

!Interatomic force constant info
  dipdip  1      ! Dipole-dipole interaction treatment

!Wavevector grid number 1 (coarse grid, from DDB)
  brav    1      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
  qptopt  1
  ngqpt   12 12 12   ! Monkhorst-Pack indices
  nqshft  1         ! number of q-points in repeated basic q-cell
  q1shft  0.0  0.0  0.0

!Wavevector list number 1 (Reduced coordinates and normalization factor)
  nph1l    204     ! number of phonons in list 1
  qph1l  
0.00 0.00 0.00 1.0
0.01 0.01 0.01 1.0
0.02 0.02 0.02 1.0
0.03 0.03 0.03 1.0
0.04 0.04 0.04 1.0
0.05 0.05 0.05 1.0
0.06 0.06 0.06 1.0
0.07 0.07 0.07 1.0
0.08 0.08 0.08 1.0
0.09 0.09 0.09 1.0
0.1 0.1 0.1 1.0
0.11 0.11 0.11 1.0
0.12 0.12 0.12 1.0
0.13 0.13 0.13 1.0
0.14 0.14 0.14 1.0
0.15 0.15 0.15 1.0
0.16 0.16 0.16 1.0
0.17 0.17 0.17 1.0
0.18 0.18 0.18 1.0
0.19 0.19 0.19 1.0
0.2 0.2 0.2 1.0
0.21 0.21 0.21 1.0
0.22 0.22 0.22 1.0
0.23 0.23 0.23 1.0
0.24 0.24 0.24 1.0
0.25 0.25 0.25 1.0
0.26 0.26 0.26 1.0
0.27 0.27 0.27 1.0
0.28 0.28 0.28 1.0
0.29 0.29 0.29 1.0
0.3 0.3 0.3 1.0
0.31 0.31 0.31 1.0
0.32 0.32 0.32 1.0
0.33 0.33 0.33 1.0
0.34 0.34 0.34 1.0
0.35 0.35 0.35 1.0
0.36 0.36 0.36 1.0
0.37 0.37 0.37 1.0
0.38 0.38 0.38 1.0
0.39 0.39 0.39 1.0
0.4 0.4 0.4 1.0
0.41 0.41 0.41 1.0
0.42 0.42 0.42 1.0
0.43 0.43 0.43 1.0
0.44 0.44 0.44 1.0
0.45 0.45 0.45 1.0
0.46 0.46 0.46 1.0
0.47 0.47 0.47 1.0
0.48 0.48 0.48 1.0
0.49 0.49 0.49 1.0
0.5 0.5 0.5 1.0
0 0 0 1.0
0.01 0.01 0.02 1.0
0.02 0.02 0.04 1.0
0.03 0.03 0.06 1.0
0.04 0.04 0.08 1.0
0.05 0.05 0.1 1.0
0.06 0.06 0.12 1.0
0.07 0.07 0.14 1.0
0.08 0.08 0.16 1.0
0.09 0.09 0.18 1.0
0.1 0.1 0.2 1.0
0.11 0.11 0.22 1.0
0.12 0.12 0.24 1.0
0.13 0.13 0.26 1.0
0.14 0.14 0.28 1.0
0.15 0.15 0.3 1.0
0.16 0.16 0.32 1.0
0.17 0.17 0.34 1.0
0.18 0.18 0.36 1.0
0.19 0.19 0.38 1.0
0.2 0.2 0.4 1.0
0.21 0.21 0.42 1.0
0.22 0.22 0.44 1.0
0.23 0.23 0.46 1.0
0.24 0.24 0.48 1.0
0.25 0.25 0.5 1.0
0.26 0.26 0.52 1.0
0.27 0.27 0.54 1.0
0.28 0.28 0.56 1.0
0.29 0.29 0.58 1.0
0.3 0.3 0.6 1.0
0.31 0.31 0.62 1.0
0.32 0.32 0.64 1.0
0.33 0.33 0.66 1.0
0.34 0.34 0.68 1.0
0.35 0.35 0.7 1.0
0.36 0.36 0.72 1.0
0.37 0.37 0.74 1.0
0.38 0.38 0.76 1.0
0.39 0.39 0.78 1.0
0.4 0.4 0.8 1.0
0.41 0.41 0.82 1.0
0.42 0.42 0.84 1.0
0.43 0.43 0.86 1.0
0.44 0.44 0.88 1.0
0.45 0.45 0.9 1.0
0.46 0.46 0.92 1.0
0.47 0.47 0.94 1.0
0.48 0.48 0.96 1.0
0.49 0.49 0.98 1.0
0.5 0.5 1.0 1.0
0 0 0 1.0
0.01 0.01 0 1.0
0.02 0.02 0 1.0
0.03 0.03 0 1.0
0.04 0.04 0 1.0
0.05 0.05 0 1.0
0.06 0.06 0 1.0
0.07 0.07 0 1.0
0.08 0.08 0 1.0
0.09 0.09 0 1.0
0.1 0.1 0 1.0
0.11 0.11 0 1.0
0.12 0.12 0 1.0
0.13 0.13 0 1.0
0.14 0.14 0 1.0
0.15 0.15 0 1.0
0.16 0.16 0 1.0
0.17 0.17 0 1.0
0.18 0.18 0 1.0
0.19 0.19 0 1.0
0.2 0.2 0 1.0
0.21 0.21 0 1.0
0.22 0.22 0 1.0
0.23 0.23 0 1.0
0.24 0.24 0 1.0
0.25 0.25 0 1.0
0.26 0.26 0 1.0
0.27 0.27 0 1.0
0.28 0.28 0 1.0
0.29 0.29 0 1.0
0.3 0.3 0 1.0
0.31 0.31 0 1.0
0.32 0.32 0 1.0
0.33 0.33 0 1.0
0.34 0.34 0 1.0
0.35 0.35 0 1.0
0.36 0.36 0 1.0
0.37 0.37 0 1.0
0.38 0.38 0 1.0
0.39 0.39 0 1.0
0.4 0.4 0 1.0
0.41 0.41 0 1.0
0.42 0.42 0 1.0
0.43 0.43 0 1.0
0.44 0.44 0 1.0
0.45 0.45 0 1.0
0.46 0.46 0 1.0
0.47 0.47 0 1.0
0.48 0.48 0 1.0
0.49 0.49 0 1.0
0.5 0.5 0 1.0
0 0 0.00 1.0
0 0 0.01  1.0
0 0 0.02  1.0
0 0 0.03  1.0
0 0 0.04  1.0
0 0 0.05  1.0
0 0 0.06  1.0
0 0 0.07  1.0
0 0 0.08  1.0
0 0 0.09  1.0
0 0 0.1  1.0
0 0 0.11  1.0
0 0 0.12  1.0
0 0 0.13  1.0
0 0 0.14  1.0
0 0 0.15  1.0
0 0 0.16  1.0
0 0 0.17  1.0
0 0 0.18  1.0
0 0 0.19  1.0
0 0 0.2  1.0
0 0 0.21  1.0
0 0 0.22  1.0
0 0 0.23  1.0
0 0 0.24  1.0
0 0 0.25  1.0
0 0 0.26  1.0
0 0 0.27  1.0
0 0 0.28  1.0
0 0 0.29  1.0
0 0 0.3  1.0
0 0 0.31  1.0
0 0 0.32  1.0
0 0 0.33  1.0
0 0 0.34  1.0
0 0 0.35  1.0
0 0 0.36  1.0
0 0 0.37  1.0
0 0 0.38  1.0
0 0 0.39  1.0
0 0 0.4  1.0
0 0 0.41  1.0
0 0 0.42  1.0
0 0 0.43  1.0
0 0 0.44  1.0
0 0 0.45  1.0
0 0 0.46  1.0
0 0 0.47  1.0
0 0 0.48  1.0
0 0 0.49  1.0
0 0 0.5  1.0