Example SIC calculations

[Linu]

Dear all

I am trying to run the example of SiC calculations provided with the EPW code.

I used exactly the same script and all the calculations expect the final epw.in calculations worked.

While performing the last step i get the following crash report

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 8
from davcio : error # 20
error while reading from file "/gs/scratch/lim520/EPW/examples/sic/epw/./sic.wfc9"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 9
from davcio : error # 20
error while reading from file "/gs/scratch/lim520/EPW/examples/sic/epw/./sic.wfc10"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I also found this warning in the epw.out file

Possibly too few bands at point 189 -1.00000 -0.33333 0.66667

Possibly too few bands at point 190 -1.16667 -0.16667 0.50000

Possibly too few bands at point 191 -1.33333 0.00000 0.33333

Possibly too few bands at point 192 -1.50000 0.16667 0.16667

Possibly too few bands at point 193 -0.50000 -0.50000 1.16667

Possibly too few bands at point 194 -0.66667 -0.33333 1.00000


Can you please help me to solve this issue

Thank you for your help

Regards
Linu

[sponce]

Hello Linu,

It seems EPW cannot find the wf 9 and 10.

Did you do the nscf run with 8 cpu and now you are doing EPW with 10 cores?

You should use the same number of cores.

Could you check if the /gs/scratch/lim520/EPW/examples/sic/epw/./sic.wfc9 file exist ?

Best,

Samuel

[Linu]

Dear Dr Samuel Ponc

I have run all the calculations with 12 processors.

I do have the sic.wfc9 file in the respective directory

These are the files in my directory /gs/scratch/lim520/EPW/examples/sic/epw

CRASH epw.out nscf.in out.ref scf.in sic.cuf1 sic.cuf11 sic.cuf2 sic.cuf4 sic.cuf6 sic.cuf8 sic.igk sic.igk11 sic.igk2 sic.igk4 sic.igk6 sic.igk8 sic.save sic.wfc10 sic.wfc12 sic.wfc3 sic.wfc5 sic.wfc7 sic.wfc9
epw.in meshes nscf.out pbs scf.out sic.cuf10 sic.cuf12 sic.cuf3 sic.cuf5 sic.cuf7 sic.cuf9 sic.igk10 sic.igk12 sic.igk3 sic.igk5 sic.igk7 sic.igk9 sic.wfc1 sic.wfc11 sic.wfc2 sic.wfc4 sic.wfc6 sic.wfc8 tmp

should i increase the number of band ?
please let me know if you need further information

my job submission file is as follows

#!/bin/bash
#PBS -l nodes=1:ppn=12,pmem=11700m #PBS -l walltime=4:00:00
NPROCS=`wc -l < $PBS_NODEFILE`

#module load ifort_icc/14.0.1
#module load openmpi/1.6.3-intel
#module load FFTW/3.3-openmpi-intel
#module load MKL/10.3
module load iomkl/2015b QuantumESPRESSO/5.4.0

cd $PBS_O_WORKDIR
echo "PWscf started at: `date`"
mpiexec -n 12 pw.x < scf.in > scf.out
echo "PHon started at: `date`"
mpiexec -n 12 pw.x < nscf.in > nscf.out
mpiexec -n 12 epw.x < epw.in> epw.out
echo "Q2R started at: `date`"






Regards
Linu

[sponce]

Dear Linu,

Can you try with the following script

#!/bin/bash
#PBS -l nodes=1:ppn=12,pmem=11700m #PBS -l walltime=4:00:00
NPROCS=`wc -l < $PBS_NODEFILE`

#module load ifort_icc/14.0.1
#module load openmpi/1.6.3-intel
#module load FFTW/3.3-openmpi-intel
#module load MKL/10.3
module load iomkl/2015b QuantumESPRESSO/5.4.0

cd $PBS_O_WORKDIR
echo "PWscf started at: `date`"
mpiexec -n 12 pw.x < scf.in > scf.out
echo "NSCF started at: `date`"
mpiexec -n 12 pw.x -npool 12 < nscf.in > nscf.out
echo "EPW started at: `date`"
mpiexec -n 12 epw.x -npool 12 < epw.in> epw.out
echo "Q2R started at: `date`"

[Linu]

Dear Dr Samuel Ponc

I was able to run one example and i am trying others

thank you for your help

Regards
Linu

[alaydrus]

Dear all,

I tried to run this example as well but it failed for unknown reason.
I use QE6.1, EPW4.2, with intel compiler. No matter how many nodes I used, it always return to this error:
----------------------------------------------------------------------------------------------------
The .epb files have been correctly written


Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file


Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file


Finished reading Wann rep data from file

Using uniform q-mesh: 20 20 20
Size of q point mesh for interpolation: 8000
Using uniform k-mesh: 10 10 10
Size of k point mesh for interpolation: 2000
Max number of k points per pool: 250

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 25488 RUNNING AT cmfe001
= EXIT CODE: 11
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

Any suggestion?

Thanks before.

Best,
Musa