#overall control 
property=piezo
cpumax=15000

#directories under which the template files reside
template_scf = template_scf
template_berry = template_berry

#parameters for the berry-phase calculation
strain = 0.01
strain_list = 1 3 5
#n1, n2, J for the first reciprocal vector
mesh1 = 6 6 15
#n1, n2, J for the second reciprocal vector
mesh2 = 6 6 15
#n1, n2, J for the third reciprocal vector
mesh3 = 6 6 15

#execution control
scf_command = mpiexec -n NP $HOME/phase0_2015.01/bin/phase ne=NE nk=NK
berry_command = mpiexec -n NP $HOME/phase0_2015.01/bin/ekcal ne=NE_B
np   = 1 # number of total MPI processes
ndir = 1 # number of directory parallelization
ne   = 1 # band-parallelization for PHASE
nk   = 1 # number of k-points handled in parallel
ne_b = 1 # band-parallelization for ekcal

#unit cell, optional
a_vector = 5.80638 0.0 0.0
b_vector = 2.90319 5.028472584 0.0
c_vector = 0.0 0.0 9.296014

