Dear all,
I am using abinit 8.6.3 and I am following the tutorial on electron-phonon coupling step by step. I obtained the gkk files, ddb files and merged them using the mrggkk, mrgddb utility as described in the tutorial. Next I am moving to the ANADDB calculation of electron-phonon (step4 in the tutorial https://docs.abinit.org/tutorial/eph/), I got a Error like this
--- !ERROR
src_file: read_gkk.F90
src_line: 269
mpi_rank: 0
message: |
found too many qpoints in GKK file wrt anaddb input
nqpt_anaddb nqpt_gkk = 4 5
...
Here, i am uploading my input
Thanks a lot in advance for your help
ANADDB calculation of electron-phonon
Moderators: mverstra, joaocarloscabreu
Re: ANADDB calculation of electron-phonon
Hi,
lots of things: you will want to adapt the q grid to the 2D hexagonal system. right now you left 2x2x2 (3D grid, and not a multiple of 3, so no K point in electrons or phonons).
Then, anaddb expects files containing _exactly_ the qpoints on the irreducible grid it generates from ngqpt + shiftq=0 0 0. You have many more because 1) the system is hexagonal and not cubic 2) you should not have q points or k along the z axis.
To get the irreducible q point set, in abinit use:
qptopt 1
shiftq 0 0 0
iqpt2 1
iqpt3 2
etc..
idem for DS 12 13 14
And to know when to stop you can do a pre-run with a k-point grid of
ngkpt n n n shiftk 0 0 0 kptopt 1
in a separate directory, kill the job once it has printed the header and check nkpt. Alternately, if you ask for iqpt > nqpt in a phonon run, the code will stop.
Finally, there is also a new driver for electron phonon stuff, check out the abipy tutorials on that topic.
lots of things: you will want to adapt the q grid to the 2D hexagonal system. right now you left 2x2x2 (3D grid, and not a multiple of 3, so no K point in electrons or phonons).
Then, anaddb expects files containing _exactly_ the qpoints on the irreducible grid it generates from ngqpt + shiftq=0 0 0. You have many more because 1) the system is hexagonal and not cubic 2) you should not have q points or k along the z axis.
To get the irreducible q point set, in abinit use:
qptopt 1
shiftq 0 0 0
iqpt2 1
iqpt3 2
etc..
idem for DS 12 13 14
And to know when to stop you can do a pre-run with a k-point grid of
ngkpt n n n shiftk 0 0 0 kptopt 1
in a separate directory, kill the job once it has printed the header and check nkpt. Alternately, if you ask for iqpt > nqpt in a phonon run, the code will stop.
Finally, there is also a new driver for electron phonon stuff, check out the abipy tutorials on that topic.
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: ANADDB calculation of electron-phonon
Hi,
Thank you very much for your reply.
Again, I got one error like.
Information is missing in the DDB.
The dynamical matrix number 4 cannot be built,
since no block with wavevector 5.000000E-01 5.000000E-01 0.000000E+00
has been found.
Action: add the required blok in the DDB, or modify your input file.
How to add the above DDB block?
If i am using variable reduced coordinates iqpt ...
Here, i upload the input file.
Thank you in advance.
Thank you very much for your reply.
Again, I got one error like.
Information is missing in the DDB.
The dynamical matrix number 4 cannot be built,
since no block with wavevector 5.000000E-01 5.000000E-01 0.000000E+00
has been found.
Action: add the required blok in the DDB, or modify your input file.
How to add the above DDB block?
If i am using variable reduced coordinates iqpt ...
Here, i upload the input file.
Thank you in advance.
- Attachments
-
MoS2_1.in- Input file for MoS2 monolayer.
- (6.89 KiB) Downloaded 288 times
Re: ANADDB calculation of electron-phonon
you are missing the iqpt for the DS 12 13 14 etc.. I think. Perhaps start with a "simple" anaddb run, without eph, to check if the DDB is actually complete. Get a BS and DOS. The elph module is more difficult about having exactly what it asks for in the DDB and GKK files.
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium