if lattice_info[s]['lattice_type'] == 'fcc':
r0[s] = fcc_NN_info['1NN']['da'] * lattice_info[s]['a0']
parameters['p_NiNi_r0']= r0['Ni']
parameters['d_Ni_r0'] = r0['Ni']
print(80*'-')
print('{:^80}'.format('RADIUS VECTOR'))
print(80*'-')
for s in symbols:
print('r0({})={}'.format(s,r0[s]))
rmax = max([v for k,v in r_cutoffs.items()])
r = rmax * np.linspace(1,Nr,Nr)/Nr
dr = r[1]-r[0]
eam_pot.evaluate_density(r=r,parameters=parameters,rcut=r_cutoffs['Ni'])
#plt.plot(r,eam_pot.density['Ni'])
#plt.savefig('density.png')
# determine equilibrium density
print(80*'-')
print('{:^80}'.format('DETERMINE EQUILIBRIUM DENSITY'))
print(80*'-')
rho0 = OrderedDict()
for s in symbols:
print('elements:{}'.format(s))
rho0[s] = 0
for iNN in ['1NN','2NN']:
n = fcc_NN_info[iNN]['n']
d = fcc_NN_info[iNN]['da']*lattice_info['Ni']['a0']
d_rho0 = np.interp(x=d,xp=r,fp=eam_pot.density['Ni'])
N['O'] = 4
N['1NN'] = 12
N['2NN'] = 6
N['3NN'] = 24
da = OrderedDict()
da['T'] = 0.433
da['O'] = 0.866
da['1NN']= 0.707
da['2NN']= 1.00
da['3NN'] = 1.225
rcut = 0.5 * (da['2NN'] + da['3NN'])
rho = OrderedDict()
for s in sites:
_pair = eam.evaluate_density(
r=a0*da[s],
parameters=parameters)
for p in _pair:
if p not in rho: rho[p] = OrderedDict()
rho[p][s] = _pair[p]
print(rho)
_pair = [p for p in rho]
for p in _pair:
for s in sites:
print("{s:^10}{N_s:^10}{da:^10.4f}{rho:^15.4e}{ttl_rho:^15.4e}".format(
s=s,
N_s=N[s],
da=da[s],
rho=rho[p][s],
ttl_rho=N[s]*rho[p][s]))