Wannier90 band structure calculation taking too long

Running Abinit Ground state
1

Dear colleagues,

I am trying to have some experience on wannier90 tutorial here section 6 in wannier90 - abinit). For other tutorials (tw90_3,4,5) regarding Si and SiH4 it took few minutes, while I am running tw90_6.abi it seemingly takes forever. However, it says it should take couple of minutes in the documentation. I did not change any variable in the input file, I took it as it is.

About my system: I am using high power computing platform and here is the batch script.
#SBATCH --job-name=MPIJOB
#SBATCH --output=MPIJOB_OUTPUT
#SBATCH --time=24:00:00
#SBATCH --mem-per-cpu=12000M
#SBATCH --nodes=4
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-core=1
#SBATCH --ntasks-per-node=8
I have given 32 processors with 12GB memory for this calculation. I am using abinit 9.6.2.

As you can see my calculation will stop after 24 hrs and it did before finishing. Could someone please tell me what could be the problem?

Regards,
Rajesh

2

Hi @rajeshatpsi! Could you share the abinit log files / output files that you get and any wannier90 output files if relevant. Thanks

3

Hi @ fgoudreault,

Please see the attached files.

tw90_6.abo (123.3 KB)
tw90_6o_DS3_w90.win.in (602 Bytes)
log.abi (481.7 KB)
tw90_6.abi (4.8 KB)

I will send the other wannier90 related files in next post as I can’t upload more than five.
Regards,
Rajesh

4

Here is the other files:
tw90_6o_DS3_w90.nnkp.in (162.3 KB)
tw90_6o_DS3_w90.wout.in (30.1 KB)
tw90_6o_DS3_w90.amn.in (177.6 KB)
tw90_6o_DS3_w90.eig.in (67.5 KB)

5

Dear All,

Just to let others know if someone finds the similar issue. I have figured out that program actually looking for UNK files as I have asked for wannier plot as well. After setting “w90prtunk3 ==1” , it worked.

Thanks!

7

Dear Rajesh,

Thanks for highlighting this. Perhaps it would be worth adding a note to the user. I will look into it.

Best,
Olivier