ABINIT Discussion Forums

Hi, all

I'm trying to do the finite electric field calculation (berryopt=4) for a supercell (30 atoms). The nkpt=3 and band=72 in this system. So I want to use band parallelisation in my calculation. But after I set up the flags (paral_kgb=1 npband =4 npkpt = 3 npfft =1 bandpp=2) to do the finite field calculation ( I got the WFK from non-scf calculation first), the calculation stops after reading the WFK file. I attached the the end of log file as following: (the input file is also attached ).

I also tried (paral_kgb=1 npband =4 ) or (paral_kgb=1 npfft =4 ), the same error occurs. This band parallelisation is also not working for non-scf calculation. But it works well for ground state calculation, for example, I use paral_kgb=1 npband =4 npkpt = 3 npfft =1 bandpp=2, the calculation work fine.

So, I want to know whether the band parallelization is not available for finite electric field calculation (I used Abinit v6.6.2), or did I missed some flags in the calculation?

Thank you in advance.

Jiawang

The error message at the end of log file:

initberry: enter
initberry: enter
initberry: enter
initberry: enter
initberry: enter
initberry: enter
initberry: enter
Simple Lattice Grid
initberry: enter
initberry: enter
initberry: enter
initberry: enter
initberry: enter

initberry: Reciprocal lattice coordinates of the electric field
efield_dot(1:3) = 0.000000000 0.000000000 -0.004323869

initberry: for direction 1, nkstr = 4, nstr = 8
initberry: for direction 2, nkstr = 4, nstr = 8
initberry: for direction 3, nkstr = 2, nstr = 16
application called MPI_Abort(MPI_COMM_WORLD, 13) - process 2

job aborted:
rank: node: exit code[: error message]
0: n115: -2
1: n115: -2
2: n115: 13: process 2 exited without calling finalize
3: n115: -2
4: n115: -2
5: n115: -2
6: n115: -2
7: n115: -2
8: n115: -2
9: n115: -2
10: n115: -2
11: n115: -2

To my knowledge, band parallelization is not available with berryopt 4, only kpt.

Thanks.