ABINIT Discussion Forums

I am trying to calculate the thermodynamic properties of an amorphous system of 108 atoms. Since my response calculations are done only at Gamma point,I have just 2 DDB files as a result of my response calculations. I am not able to get a working input file for anaddb tool. I need to know what the thmflg and prtdos should be. Since there are no q vectors other than Gamma, how will I get my Phonon DOS..?(It is usually printed at each q vector and interpolated isn't it?) Or am I missing something..? I get the following error:

--- !ERROR
message: |
Informations are missing in the DDB.
In block 3 the following element is missing :
idir1,ipert1,idir2,ipert2= 1 1 1 1
Action : add the required information in the DDB,
or modify your input file.
src_file: Subroutine Unknown
src_line: 0
...


leave_new : decision taken to exit ...
MPI_ERROR_STRING: Unknown error. Please file a bug report.
PSIlogger: Child with rank 0 exited with status 13.
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 0

My anaddb input file :

!Flags
# dieflaf 2
ifcflag 1
thmflag 1
# nlflag 1

!Wavevector grid number 1 (coarse grid, from DDB)
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 1 1 1
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 3*0.0
enunit 2
!Effective charges
rfmeth 1
asr 1 ! Acoustic Sum Rule. 1 => imposed asymetrically
chneut 2
slectz 0

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

!Phonon band structure output for band2eps - See note near end for
! dealing with gamma LO-TO splitting issue.
eivec 1
prtdos 1

#Wavevector grid number 2

ngrids 12
ng2qpt 24 24 24

!Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 2 ! number of phonons in list 1
qph1l 0.0 0.0 0.0 1.0
0.0 0.0 0.0 1.0 ! (Gamma Point)
!Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons)

!The output for this calculation must be cut-and-pasted into the
! t59_out.freq file to be used as band2eps input to get proper LO-TO
! splitting at gamma. Note that gamma occurrs twice.

nph2l 1 ! number of directions in list 2

qph2l 1.0 0.0 0.0 0.0
# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
symdynmat 0




Can you guide me to a working anaddb input file?

Thanking you,
Uma

Hello,

using just the Gamma point should be fine to get a DOS (your ngqpt is correctly 1 1 1) however the interpolation to 24x24x24 is useless since your bands are constant. I think that the thermodynamical stuff should work as well, but I would stick to just 1 grid (in principle the DOS is the same for any interpolating grid, so it should converge immediately, but you never know numerically).

The error comes from an incomplete DDB file. You should check that you have done the Gamma points phonons for all atoms and directions (rfatpol 1 108 rfdir 1 1 1) - anaddb complains that the perturbation of atom 1 along direction 1 (x) is not present in the DDB file.

Matthieu

Thank you Matthieu..!! It worked..!!
Uma