system = T_system # the interstitial system
)
# link together the simulation cascade
# current relax gets structure from previous
if len(relaxations)>0: # if it exists
relax.depends(relaxations[-1],'structure')
#end if
relaxations.append(relax) # add relax simulation to the list
#end for
# perform the simulations
pm = ProjectManager() # start the project manager
pm.add_simulations(relaxations) # give it the relax calculations
pm.run_project() # run all the jobs
# analyze the results
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
print
print 'Relaxation results:'
print '-------------------'
print ' kgrid starting force max force # of cycles'
for ik in range(len(supercell_kgrids)):
kgrid = supercell_kgrids[ik]
relax = relaxations[ik]
dmc( # dmc parameters
timestep=0.01, # dmc timestep (1/Ha)
warmupsteps=50, # No. of MC steps before data is collected
blocks=400, # No. of data blocks recorded in scalar.dat
steps=5, # No. of steps per block
nonlocalmoves=True # use Casula's T-moves
), # (retains variational principle for NLPP's)
],
# return a list or object containing simulations
return_list=False)
#the project manager monitors all runs
pm = ProjectManager()
# give it the simulation objects
pm.add_simulations(qsims.list())
# run all the simulations
pm.run_project()
# print out the total energy
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
# get the qmcpack analyzer object
# it contains all of the statistically analyzed data from the run
qa = qsims.qmc.load_analyzer_image()
# get the local energy from dmc.dat
le = qa.dmc[1].dmc.LocalEnergy # dmc series 1, dmc.dat, local energy
# print the total energy for the 20 atom system
print 'The DMC ground state energy for C20 is:'
print ' {0} +/- {1} Ha'.format(le.mean, le.error)
kshift=(1, 1, 1), # grid centered at supercell L point
pseudos=['Ge.pbe-kjpaw.UPF'], # PBE pseudopotential
system=T_system # the interstitial system
)
# link together the simulation cascade
# current relax gets structure from previous
if len(relaxations) > 0: # if it exists
relax.depends(relaxations[-1], 'structure')
#end if
relaxations.append(relax) # add relax simulation to the list
#end for
# perform the simulations
pm = ProjectManager() # start the project manager
pm.add_simulations(relaxations) # give it the relax calculations
pm.run_project() # run all the jobs
# analyze the results
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
print
print 'Relaxation results:'
print '-------------------'
print ' kgrid starting force max force # of cycles'
for ik in range(len(supercell_kgrids)):
kgrid = supercell_kgrids[ik]
relax = relaxations[ik]
pa = relax.load_analyzer_image()
start_force = pa.tot_forces[0]
steps = 5, # No. of steps per block
nonlocalmoves = True # use Casula's T-moves
), # (retains variational principle for NLPP's)
],
# return a list or object containing simulations
return_list = False
)
#the project manager monitors all runs
pm = ProjectManager()
# give it the simulation objects
pm.add_simulations(qsims.list())
# run all the simulations
pm.run_project()
# print out the total energy
performed_runs = not settings.generate_only and not settings.status_only
if performed_runs:
# get the qmcpack analyzer object
# it contains all of the statistically analyzed data from the run
qa = qsims.qmc.load_analyzer_image()
# get the local energy from dmc.dat
le = qa.dmc[1].dmc.LocalEnergy # dmc series 1, dmc.dat, local energy
# print the total energy for the 20 atom system
