#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 = 0.1
atom_list = 2 4
#n1, n2, J for the first reciprocal vector
mesh1 = 4 4 10
#n1, n2, J for the second reciprocal vector
mesh2 = 4 4 10
#n1, n2, J for the third reciprocal vector
mesh3 = 4 4 10

#execution control
scf_command = mpiexec -n NP $HOME/phase0_2025/bin/phase ne=NE nk=NK
berry_command = mpiexec -n NP $HOME/phase0_2025/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 = 9.2 0.0 0.0
b_vector = -4.6 7.967433715 0.0
c_vector = 0.0 0.0 10.12

