n1=atoms.get_number_of_atoms()
print "n1:", n1
v1pa=v1/n1
print "v1pa:", v1pa

# initial
ene0 = atoms.get_potential_energy()
print "ene0:", ene0
print "ene0pa:", ene0/atoms.get_number_of_atoms()
ene0pa=ene0/atoms.get_number_of_atoms()

from ase.atom import Atom
# insert
if dfc == "octa":
    if str == "fcc":
        atoms.append(Atom(el1, position=(0,0,0.5*lp)))
    elif str == "hcp":
        atoms.append(Atom(el1, position=(0,lp*2./3.*sqrt(3.)/2.,lp*1./2.*0.5*sqrt(8./3.)*catoi)))
    elif str == "bcc":
        atoms.append(Atom(el1, position=(1./2.*lp,0.,1./2.*lp)))
elif dfc == "tetr":
    if str == "fcc":
        atoms.append(Atom(el1, position=(1./4.*lp,1./4.*lp,1./4.*lp)))
    elif str == "hcp":
        atoms.append(Atom(el1, position=(lp*0.5,lp*1./3.*sqrt(3.)/2.,lp*1./3.*0.5*sqrt(8./3.)*catoi)))
    elif str == "bcc":
        atoms.append(Atom(el1, position=(1./4.*lp,0.,1./2.*lp)))
elif dfc == "dumb":
    if str == "fcc":
        atoms[0].position = [0, 0, 0.2*lp]
        atoms.append(Atom(el1, position=(0,0,-0.2*lp)))
n1 = atoms.get_number_of_atoms()
print "n1:", n1
v1pa = v1 / n1
print "v1pa:", v1pa

# initial
ene0 = atoms.get_potential_energy()
print "ene0:", ene0
print "ene0pa:", ene0 / atoms.get_number_of_atoms()
ene0pa = ene0 / atoms.get_number_of_atoms()

from ase.atom import Atom
# insert
if dfc == "octa":
    if str == "fcc":
        atoms.append(Atom(el1, position=(0, 0, 0.5 * lp)))
    elif str == "hcp":
        atoms.append(
            Atom(el1,
                 position=(0, lp * 2. / 3. * sqrt(3.) / 2.,
                           lp * 1. / 2. * 0.5 * sqrt(8. / 3.) * catoi)))
    elif str == "bcc":
        atoms.append(Atom(el1, position=(1. / 2. * lp, 0., 1. / 2. * lp)))
elif dfc == "tetr":
    if str == "fcc":
        atoms.append(
            Atom(el1, position=(1. / 4. * lp, 1. / 4. * lp, 1. / 4. * lp)))
    elif str == "hcp":
        atoms.append(
            Atom(el1,
                 position=(lp * 0.5, lp * 1. / 3. * sqrt(3.) / 2.,