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.,