#overall control
property=zeff
cpumax=15000
length_unit = bohr

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

#parameters for the berry-phase calculation
displacement = 0.05
atom_list = 1 2
#n1, n2, J for the first reciprocal vector
mesh1 = 4 4 12
#n1, n2, J for the second reciprocal vector
mesh2 = 4 4 12
#n1, n2, J for the third reciprocal vector
mesh3 = 4 4 12

#execution control
scf_command = mpiexec -n NP ../../../../bin/phase ne=NE nk=NK
berry_command = mpiexec -n NP ../../../../bin/ekcal ne=NE_B nk=1
np   = 4 # number of total MPI processes
ndir = 1 # number of directory parallelization
ne   = 2 # band-parallelization for PHASE
nk   = 2 # number of k-points handled in parallel
ne_b = 4 # band-parallelization for ekcal

