Commit b89bac62 authored by Marco Govoni's avatar Marco Govoni
Browse files

Updated doc.

parent 1006c1f9
......@@ -10,28 +10,48 @@ input_description -distribution {Quantum Espresso} -package West -program westpp
export MPI_TASKS=12
export NIMAGE=2
mpirun -n $MPI_TASKS westpp.x -nimage $NIMAGE < westpp.in > westpp.out
mpirun -n $MPI_TASKS westpp.x -nimage $NIMAGE -i westpp.in
Structure of the input data (westpp.in):
===============================================================================
&INPUT_WEST
qe_prefix="pwscf"
west_prefix="west"
outdir="./"
/
&WSTAT_CONTROL
wstat_calculation="S"
n_pdep_eigen=4
/
&WESTPP_CONTROL
westpp_calculation="E"
westpp_n_pdep_eigen_to_use = 4
westpp_range(1) = 1
westpp_range(2) = 3
westpp_format="xyz"
/
{
"input_west": {
"qe_prefix": "pwscf",
"west_prefix": "west",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 10
},
"westpp_control": {
"westpp_calculation": "S",
"westpp_n_pdep_eigen_to_use" : 50,
"westpp_range" : [1,4]
}
}
# &INPUT_WEST
# qe_prefix="pwscf"
# west_prefix="west"
# outdir="./"
# /
# &WSTAT_CONTROL
# wstat_calculation="S"
# n_pdep_eigen=4
# /
# &WESTPP_CONTROL
# westpp_calculation="E"
# westpp_n_pdep_eigen_to_use = 4
# westpp_range(1) = 1
# westpp_range(2) = 3
# westpp_format="xyz"
# /
}
......
......@@ -10,33 +10,60 @@ input_description -distribution {Quantum Espresso} -package West -program wfreq.
export MPI_TASKS=12
export NIMAGE=2
mpirun -n $MPI_TASKS wfreq.x -nimage $NIMAGE < wfreq.in > wfreq.out
mpirun -n $MPI_TASKS wfreq.x -nimage $NIMAGE -i wfreq.in
Structure of the input data (wfreq.in):
===============================================================================
&INPUT_WEST
qe_prefix="pwscf"
west_prefix="west"
outdir="./"
/
&WSTAT_CONTROL
wstat_calculation="S"
n_pdep_eigen=4
/
&WFREQ_CONTROL
wfreq_calculation="XWGQ"
n_pdep_eigen_to_use=2
qp_bandrange(1)=1
qp_bandrange(2)=2
macropol_calculation="N"
n_lanczos=20
n_imfreq=10
n_refreq=10
ecut_imfreq=100.0
ecut_refreq=2.0
/
{
"input_west": {
"qe_prefix": "pwscf",
"west_prefix": "west",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 10
},
"wfreq_control": {
"wfreq_calculation": "XWGQ",
"n_pdep_eigen_to_use": 10,
"qp_bandrange": [1,2],
"macropol_calculation": "N",
"n_lanczos": 30,
"n_imfreq": 100,
"n_refreq": 250,
"ecut_imfreq": 100.0,
"ecut_refreq": 2.0,
"n_secant_maxiter": 10
}
}
# &INPUT_WEST
# qe_prefix="pwscf"
# west_prefix="west"
# outdir="./"
# /
# &WSTAT_CONTROL
# wstat_calculation="S"
# n_pdep_eigen=4
# /
# &WFREQ_CONTROL
# wfreq_calculation="XWGQ"
# n_pdep_eigen_to_use=2
# qp_bandrange(1)=1
# qp_bandrange(2)=2
# macropol_calculation="N"
# n_lanczos=20
# n_imfreq=10
# n_refreq=10
# ecut_imfreq=100.0
# ecut_refreq=2.0
# /
}
......
......@@ -10,21 +10,33 @@ input_description -distribution {Quantum Espresso} -package West -program wstat.
export MPI_TASKS=12
export NIMAGE=2
mpirun -n $MPI_TASKS wstat.x -nimage $NIMAGE < wstat.in > wstat.out
mpirun -n $MPI_TASKS wstat.x -nimage $NIMAGE -i wstat.in
Structure of the input data (wstat.in):
===============================================================================
&INPUT_WEST
qe_prefix="pwscf"
west_prefix="west"
outdir="./"
/
&WSTAT_CONTROL
wstat_calculation="S"
n_pdep_eigen=4
/
{
"input_west": {
"qe_prefix": "pwscf",
"west_prefix": "west",
"outdir": "./"
},
"wstat_control": {
"wstat_calculation": "S",
"n_pdep_eigen": 10
}
}
# &INPUT_WEST
# qe_prefix="pwscf"
# west_prefix="west"
# outdir="./"
# /
# &WSTAT_CONTROL
# wstat_calculation="S"
# n_pdep_eigen=4
# /
}
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment