'wf_collect': False
},
outdir='calcdir',
dipole={'status': True})
#if qn.traj exists, restart from the last steps
if os.path.exists('qn.traj') and os.path.getsize('qn.traj') != 0:
Slab = read('qn.traj', index=-1)
from math import sqrt
Slab.set_calculator(calc)
write('Initial_Slab_with_constraint.traj', Slab)
dyn = QuasiNewton(Slab, logfile='out_scf.log', trajectory='qn.traj')
dyn.run(fmax=fmaxout)
energy = Slab.get_potential_energy()
ens = BEEF_Ensemble(calc)
d_energy = ens.get_ensemble_energies()
calc.stop()
print 'Final SCF energy: %18f [eV]' % (energy)
print 'Deviation in energy: %18f [eV]' % (d_energy.std())
print '\n'
Slab.write('final_' + Slab.get_chemical_formula() + '.traj')
relaxed_atoms = calc.get_final_structure()
psppath = '/home/users/vossj/suncat/psp/gbrv1.5pbe'
pseudos = psppath.split('/')[-1]
print 'Potential Energy:', energy, 'eV'
print 'Maximum force:', fmaxout, 'eV/A'
print 'Final Structure:', relaxed_atoms
h = 0.18
tol1 = 1.e-3
tol2 = 1.e-1
# N2 molecule
n2 = Cluster(Atoms('N2',[[0.,0.,0.],[0.,0.,1.09]]))
n2.minimal_box(3.0, h=h)
cell = n2.get_cell()
calc = GPAW(h=h, xc='PBE', convergence=conv)
n2.set_calculator(calc)
n2.get_potential_energy()
n2.calc.set(xc=xc)
e_n2 = n2.get_potential_energy()
f = n2.get_forces()
ens = BEEF_Ensemble(n2)
de_n2 = ens.get_ensemble_energies()
del n2, calc, ens
# N atom
n = Atoms('N')
n.set_cell(cell)
n.center()
calc = GPAW(h=h, xc='PBE', convergence=conv, hund=True)
n.set_calculator(calc)
n.get_potential_energy()
n.calc.set(xc=xc)
e_n = n.get_potential_energy()
ens = BEEF_Ensemble(n)
de_n = ens.get_ensemble_energies()
del n, calc, ens
vib = Vibrations(atoms, indices=vibrateatoms, delta=0.03)
vib.run()
vib.summary(method='standard')
# Make trajectory files to visualize the modes.
for mode in range(len(vibrateatoms) * 3):
vib.write_mode(mode)
# Calculate free energy
vib_energies = vib.get_energies()
thermo = IdealGasThermo(vib_energies=vib_energies,
electronicenergy=energy,
atoms=atoms,
geometry='linear',
symmetrynumber=2,
spin=0)
# At 300K and 101325 Pa
# change for your operating conditions
freeenergy = thermo.get_gibbs_energy(temperature=300, pressure=101325)
f = open(name + '.energy', 'w')
f.write('Potential energy: ' + str(energy) + '\n' + 'Free energy: ' +
str(freeenergy) + '\n')
f.close
ens = BEEF_Ensemble(calc)
ens_e = ens.get_ensemble_energies()
ens.write('ensemble.bee')
pickle.dump(ens_e, open('ensemble.pkl', 'w'))
# number of steps
numsteps = 40
# for loop that changes the distance between the atoms, fixes it, and performs
# a structural optimization. results writen out as i*.traj files
for step, delta in enumerate(xrange(0,30,1)):
if atoms.get_distance(atom1, atom2) < threshold:
break
if step < numsteps:
atoms.set_distance(atom1, atom2, d, fix=0.5)
qn = QuasiNewton(atoms, trajectory='i'+str(delta)+'.traj')
qn.run(fmax=0.05)
e = atoms.get_potential_energy()
print d, e
print >> f, d, e
f.flush()
d -= 0.1
f.close()
# ensemble
ens = BEEF_Ensemble(calc)
ens.get_ensemble_energies()
ens.write('fbl.bee')
del sys, calc, ens
import_str = 'from ase.optimize import ' + self.optimizer + ' as QN'
exec(import_str)
kwargs = dict(trajectory=self.name + '.traj',
logfile=self.name + '_qn.log',
restart=self.name + '_qn.pkl')
kwargs.update(self.optimizer_kwargs)
dyn = QN(self.atoms, **kwargs)
dyn.run(**self.task_parameters)
barrier()
opt.converged_text = str(self.atoms.get_potential_energy())
opt.make_converged_file()
################################################################################
# End class definitions. Search EOCD to skip to here #
################################################################################
opt = GeometryOptimization('.')
opt.calculator = calc
opt.get_atoms()
opt.prepare_atoms()
opt.prepare_calculator()
opt.prepare_directory()
opt.run()
# ensemble
ens = BEEF_Ensemble(calc)
ens.get_ensemble_energies()
ens.write('qn.bee')
del sys, calc, ens
sigma=0.1,
psppath='/home/vossj/suncat/psp/gbrv1.5pbe', #pseudopotential path
convergence= {'energy':1e-5, #convergence parameters
'mixing':0.1,
'nmix':10,
'mix':4,
'maxsteps':500,
'diag':'david'
},
dipole={'status':True}, #dipole correction to account for periodicity in z
beefensemble = True,
printensemble =True,
outdir='calcdir') #output directory for Quantum Espresso files
# attach the espresso calculator to the surface
atoms.set_calculator(calc)
# optimize the structure until the maximum force is
# at most 0.05 eV/AA
# output will be written to "qn.traj" with optimization log
# written to "qn.log"
qn = QuasiNewton(atoms, trajectory='qn.traj', logfile='qn.log')
qn.run(fmax=0.05)
#relevant commands for saving the BEEF error ensemble
#useful if you choose to perform error analysis
ens = BEEF_Ensemble(calc)
ens_e = ens.get_ensemble_energies()
ens.write('ensemble.bee')
pickle.dump(ens_e,open('ensemble.pkl','w'))
xc = 'BEEF-vdW'
d = 0.75
tol1 = 1.e-10
tol2 = 1.e-2
tol3 = 1.e-1
# H2 molecule
h2 = Atoms('H2',[[0.,0.,0.],[0.,0.,d]])
h2.center(vacuum=2.)
cell = h2.get_cell()
calc = GPAW(xc=xc)
h2.set_calculator(calc)
e_h2 = h2.get_potential_energy()
f = h2.get_forces()
ens = BEEF_Ensemble(calc)
de_h2 = ens.get_ensemble_energies()
del h2, calc, ens
# H atom
h = Atoms('H')
h.set_cell(cell)
h.center()
calc = GPAW(xc=xc, spinpol=True)
h.set_calculator(calc)
e_h = h.get_potential_energy()
ens = BEEF_Ensemble(calc)
de_h = ens.get_ensemble_energies()
# forces
f0 = f[0].sum()
f1 = f[1].sum()
def run_geo_opt(bulk_name, final_traj_name, site_coord):
'''
This function runs the DFT calculations for the given trajectory name. It puts the adsorbate on the
passed site coordinate.
'''
time2= time.time()
f.write('\n+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n')
f.write('Starting calculations: %30s\n'
%(final_traj_name.split('.')[0]))
f.write('+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n')
db=connect('/home/mamunm/DATABASE/adsorbate-slab.db')
######Calculations parameters#######
pw=500.
dw=5000.
xc='BEEF-vdW'
kpts=(6,6,1)
code='Qunatum-Espresso'
facet=(1,1,1)
layer=3
vacuum=10
a = final_traj_name.split('_')
adsorbate = a[1]
site = a[2] + '_' + a[3] + '_' + a[4]
slab_name = a[5].split('.')[0]
height = get_height(adsorbate, a[4])
f.write('\nComputed initial adsorption height: %4.2f Angstrom\n' %(height))
if '6' in slab_name:
SBS_symbol = 'L10' #Strukterbericht symbol
PS_symbol = 'tP2' #Pearson symbol
else:
SBS_symbol = 'L12' #Strukterbericht symbol
PS_symbol = 'cP4' #Pearson symbol
supercell='2x2'
fmaxout=0.05
crystal='fcc'
pol_metal = ['Fe', 'Ni', 'Co', 'Mn']
spinpol = False
DB_dir = '/scratch/users/mamunm/DATABASE/Binary_Alloy_Project/Surface/'
if '6' in slab_name:
metal1 = slab_name.split('6')[0]
metal2 = slab_name.split('6')[1]
path_to_slab = DB_dir + '/AB/'
if os.path.exists(path_to_slab + bulk_name):
slab = read(path_to_slab + bulk_name +
'/Initial_Slab_with_constraint.traj')
if metal1 in pol_metal or metal2 in pol_metal:
spinpol = True
slab.set_initial_magnetic_moments([2.0 if atom.symbol in pol_metal else 0 for atom in slab])
else:
metal1 = slab_name.split('9')[0]
metal2 = slab_name.split('9')[1].split('3')[0]
path_to_slab = DB_dir + '/A3B/'
if os.path.exists(path_to_slab + bulk_name):
slab = read(path_to_slab + bulk_name +
'/Initial_Slab_with_constraint.traj')
if metal1 in pol_metal or metal2 in pol_metal:
spinpol = True
slab.set_initial_magnetic_moments([2.0 if atom.symbol in pol_metal else 0 for atom in slab])
calc = espresso(pw = pw,
dw = dw,
xc = xc,
kpts = kpts,
spinpol = spinpol,
nbands = -10,
occupations = 'smearing', #'smeraing', 'fixed', 'tetrahedra'
smearing = 'fd', #Fermi-Dirac
sigma = 0.15,
calcstress = True,
mode = 'relax',
nosym = True,
beefensemble = True,
convergence= {'energy' : 1e-5*13.6,
'mixing' : 0.3,
'nmix' : 10,
'mix' : 4,
'maxsteps' : 2000,
'diag' : 'david'
},
psppath='/home/vossj/suncat/psp/gbrv1.5pbe',
output = {'avoidio':False,'removewf':True,'wf_collect':False},
outdir='Calculations/'+ adsorbate + '_' + site + '/calcdir',
dipole={'status':True})
#Add adsorbate on the surface
add_adsorbate(slab, adsorbate, height, site_coord)
slab.write('Initial_slab_with_adsorbate.traj')
#if qn.traj exists, restart from the last steps
if os.path.exists('qn.traj') and os.path.getsize('qn.traj') != 0:
slab=read('qn.traj',index=-1)
slab.set_calculator(calc)
dyn = QuasiNewton(slab,logfile='out_scf.log',trajectory='qn.traj')
dyn.run(fmax=fmaxout)
energy = slab.get_potential_energy()
ens=BEEF_Ensemble(calc)
d_energy=ens.get_ensemble_energies()
calc.stop()
f.write('Final SCF energy: %18f [eV]\n'%(energy))
f.write('Deviation in energy: %18f [eV]\n'%(d_energy.std()))
slab.write(final_traj_name)
relaxed_atoms = calc.get_final_structure()
psppath='/home/vossj/suncat/psp/gbrv1.5pbe'
pseudos = psppath.split('/')[-1]
f.write('Potential Energy: %2.10E eV\n' %(energy))
f.write('Maximum force: %2.6f eV/A\n' %(fmaxout))
f.write('Final Structure: %-300s\n' %(str(relaxed_atoms)))
db.write(relaxed_atoms,
crystal = crystal,
epot = energy,
supercell = supercell,
layer = layer,
SBS_symbol = SBS_symbol,
vacuum = vacuum,
facet = str(facet),
PS_symbol = PS_symbol,
slab_name = slab_name,
adsorbate = adsorbate,
site = site,
name=str(slab.get_chemical_formula()),
fmaxout = fmaxout,
xc = xc,
pw = pw,
dw = dw,
Ensemble_energy = d_energy.std(),
code = code,
psp = pseudos)
f.write('+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n')
f.write("Elapsed time for %20s :: %s seconds\n"
%(final_traj_name.split('.')[0], time.time()-time2))
f.write('+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n')