#create a QE scf task and run
qe_input = PwIn.from_structure_dict(MoS2,kpoints=[12,12,1],ecut=30)
qe_scf_task = PwTask.from_input(qe_input)
#create a QE nscf task and run
qe_input = qe_input.copy().set_nscf(20)
qe_nscf_task = PwTask.from_input([qe_input,qe_scf_task],dependencies=qe_scf_task)
#create a p2y nscf task and run
p2y_task = P2yTask.from_nscf_task(qe_nscf_task)
#create a yambo optics task and run
yamboin_dict = dict(NGsBlkXs=[1,'Ry'],
BndsRnXs=[[1,20],''],
BSEBands=[[8,11],''],
BEnRange=[[0.0,6.0],'eV'],
BEnSteps=[1000,''])
yambo_task = YamboTask.from_runlevel(p2y_task,'-b -o b -k sex -y d',
yamboin_dict,dependencies=p2y_task)
print(yambo_task)
#create yamboflow
yambo_flow = YambopyFlow.from_tasks('flow',[qe_scf_task,qe_nscf_task,p2y_task,yambo_task])
print(yambo_flow)
yambo_flow.create()
yambo_flow.dump_run()
print(yambo_flow)
yambo_flow.run()
# BSE variables dictionary
bse_dict = dict(BEnSteps=1000,
FFTGvecs=[10, 'Ry'],
BEnRange=[[0, 5], 'eV'],
BndsRnXp=[1, 10],
NGsBlkXp=[1, 'Ry'],
BSENGexx=[10, 'Ry'],
BSENGBlk=[1, 'Ry'],
BSEBands=[2, 7])
# Merge all dict variables
yamboin_dict = {**yamboin_dict, **cutoffdict, **paradict}
# Set Yambo task (BSE in this case)
bse_task = YamboTask.from_runlevel([p2y_task], '-r -o b -b -k sex -y h -V all',
yamboin_dict)
# Introduce each task in the list of task
tasks.append(bse_task)
# Set the Yambo flow
yambo_flow = YambopyFlow.from_tasks('bse_flow', tasks)
print(yambo_flow)
# Create the Yambo flow
yambo_flow.create(agressive=True)
# Run the Yambo flow
yambo_flow.run()
print(yambo_flow)
FFTGvecs=[10, 'Ry'],
BEnRange=[[0, 5], 'eV'],
BndsRnXs=[1, 60],
NGsBlkXs=[1, 'Ry'],
BSENGexx=[10, 'Ry'],
BSENGBlk=[1, 'Ry'],
BSEBands=[7, 10])
# Merge all dict variables
yamboin_dict = {**yamboin_dict, **cutoffdict, **paradict, **bsedict}
# Set Yambo task (BSE in this case)
# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.)
bse_task = YamboTask.from_runlevel([p2y_task],
'-r -o b -b -k sex -y d -V all',
yamboin_dict,
yamboin_args=['WRbsWF'])
# Introduce each task in the list of task
tasks.append(bse_task)
# Set the Yambo flow
yambo_flow = YambopyFlow.from_tasks('bse_flow', tasks)
print(yambo_flow)
# Create the Yambo flow
yambo_flow.create(agressive=True)
# Run the Yambo flow
yambo_flow.run()
print(yambo_flow)
# GW variables dictionary (standard variables, more advanced in Yambo Website)
gwdict = dict(FFTGvecs=[10,'Ry'],
BndsRnXp=[1,60],
NGsBlkXp=[1,'Ry'],
GbndRnge=[1,60],
EXXRLvcs=[10,'Ry'],
VXCRLvcs=[10,'Ry'],
QPkrange=[1,19,7,10])
# Merge all dict variables
yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**gwdict}
# Set Yambo task (GW in this case)
# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.)
gw_task = YamboTask.from_runlevel([p2y_task],'-r -g n -p p -V all',yamboin_dict,yamboin_args=['ExtendOut'])
# Introduce each task in the list of task
tasks.append(gw_task)
# Set the Yambo flow
yambo_flow = YambopyFlow.from_tasks('gw_flow',tasks)
print(yambo_flow)
# Create the Yambo flow
yambo_flow.create(agressive=True)
# Run the Yambo flow
yambo_flow.run()
print(yambo_flow)