import sys
sys.path.append('/home/aksenov/Simulation_wrapper/siman')
from geo import calc_k_point_mesh

rprimd = [ 
[ 11.191118,   0.028037,   1.832131],
[ -0.506595,   9.927410,  -1.680211],
[  0.091572,   0.056075,  10.385107],
]

calc_k_point_mesh(rprimd, kspacing = 0.3)

from calc_manage import add_loop
import header
header.varset['static'].potdir = {3:'Li'} # provide potential

add_loop('Li2', 'static', 1, input_geo_file = 'in/Li2.POSCAR', it_folder = 'Li', ngkpt = (12, 12, 12))