# print(psys.get_scaled_positions())
# print(psys.get_real_positions())
sa1new = np.zeros(3,dtype=float)
sa2new = np.zeros(3,dtype=float)
sa3new = np.zeros(3,dtype=float)
#tmp = raw_input('Input new a1 vector: ')
#a1new[:] = [ float(x) for x in tmp.split(',') ]
sa1new[:] = [ 0.5, 0.5, 0.0]
#tmp = raw_input('Input new a2 vector: ')
#a2new[:] = [ float(x) for x in tmp.split(',') ]
sa2new[:] = [ 0.0, 1.0, 0.0 ]
#tmp = raw_input('Input new a3 vector: ')
#a3new[:] = [ float(x) for x in tmp.split(',') ]
sa3new[:] = [ 0.5, 0.5, 1.0 ]
hmat = psys.get_hmat()
a1new = np.dot(hmat,sa1new)
a2new = np.dot(hmat,sa2new)
a3new = np.dot(hmat,sa3new)
print('new a1 in hmat_orig =',sa1new)
print('new a2 in hmat_orig =',sa2new)
print('new a3 in hmat_orig =',sa3new)
print('new a1 =',a1new)
print('new a2 =',a2new)
print('new a3 =',a3new)
psnew = NAPSystem(specorder=specorder)
psnew.set_lattice(psys.alc,a1new,a2new,a3new)
# Expand the original system for the search of atoms to be included
# in the new system.
# First, compute how much we have to expand the original system
