error in wannier90.x

Submitted by Roozbeh on Sun, 07/09/2017 - 23:15

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Hi
I want run silicon example of berkelygw on my system
in folder espresso of example I run script0 and script1 with any error but for runing script2 give this error
bash: wannier90.x: command not found...

directory of install wannier and wannier90.x in my system is true but give this error
how can fix this error?

Input file
#!/bin/bash -l
#SBATCH -t 00:30:00
#SBATCH -p debug
#SBATCH -n 32

# These variables work on NERSC/Cori1:
module load espresso wannier90
PW="pw.x"
PW2BGW="pw2bgw.x"
PW2WAN="pw2wannier90.x"
WANNIER="wannier90.x"
MPIRUN="srun -n 8"
POOLS="-npools 32" #We only use pools for calculations with many k-points
export OMP_NUM_THREADS=1

# You can manually specify them if you don`t have modules for QE and Wannier90:
#PWDIR="$/usr/local/espresso/espresso-5.1.2/bin"
#PW="$PWDIR/pw.x"
#PW2BGW="$PWDIR/pw2bgw.x"
#PW2WAN="$PWDIR/pw2wannier90.x"
#WANNIER="$/usr/local/espresso/espresso-5.1.2/wannier90-1.2/wannier90.x "
# put argument for number of procs here too if needed, e.g. -n 8
#MPIRUN="mpirun"
#POOLS="" #We only use pools for calculations with many k-points

cd ./01-scf
$MPIRUN $PW -in ./in &> ./out
rm ./*.wfc*
cd ..
#
cd ./02-wfn
$MPIRUN $PW -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
cd ./03-wfnq
$MPIRUN $PW -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
cd ./04-wfn_co
$MPIRUN $PW -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
cd ./05-wfn_fi
$MPIRUN $PW $POOLS -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
cd ./06-wfnq_fi
$MPIRUN $PW $POOLS -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ..
#
cd ./07-wannier
$MPIRUN $PW -in ./in &> ./out
$WANNIER -pp silicon
$MPIRUN $PW2WAN -in ./silicon.pw2wan &> pw2wan.out
$WANNIER silicon
# The syntax output by Wannier90 1.2 is considered obsolete by Gnuplot.
sed -i 's/set data style/set style data/' silicon_band.gnu
rm ./*.wfc*
cd ..
#
cd ./08-path
$MPIRUN $PW $POOLS -in ./in &> ./out
$MPIRUN $PW2BGW -in ./pp_in &> ./pp_out
rm ./*.wfc*
cd ../
#

Submitted by babarker on Wed, 07/12/2017 - 21:08

Hello Roozbeh,

I would recommend commenting-out the Wannier90 parts of the provided scripts. In this context, Wannier90 is only used to construct a bandstructure. This adds more complexity than is worth it for running the example and learning how our code works.

The BerkeleyGW executable inteqp.(flavor).x can be used to generate bandstructure plots much faster than Wannier90. See the first article in the "Literature" page for details on our interpolation algorithm. (It's presented in the context of interpolating the BSE Kernel for absorption calculations, but it is also used in interpolating quasiparticle energies.)

Best,
Brad