Converges the charge density, the total energy or the largest force of a given structure,
or stops because the maximum allowed retries are reached.
The workchain is designed to converge only one parameter independently on other parameters
(largest force is an exception because FLEUR code first checks if density was converged).
Simultaneous convergence of two or three parameters is not implemented to simplify the
code logic and because one almost always interested in a particular parameter. Moreover,
it was shown that the total energy tend to converge faster than the charge density.
This workflow manages an inpgen calculation (if needed) and several Fleur calculations.
It is one of the most core workchains and often deployed as a sub-workflow.
Only fleur input is required. However, it does not mean that it is enough to specify fleur
only. One must keep one of the supported input configurations described in the
Layout section.
wf_parameters: Dict - Settings of the workflow behavior. All possible
keys and their defaults are listed below:
# -*- coding: utf-8 -*-'fleur_runmax':4,# Maximum number of fleur jobs/starts'density_converged':0.00002,# Charge density convergence criterion'energy_converged':0.002,# Total energy convergence criterion'force_converged':0.002,# Largest force convergence criterion'mode':'density',# Parameter to converge: 'density', 'force' or 'energy''add_comp_para':{'only_even_MPI':False,# True if suppress parallelisation having odd number of MPI'max_queue_nodes':20,# Max number of nodes allowed (used by automatic error fix)'max_queue_wallclock_sec':86400# Max number of walltime allowed (used by automatic error fix)},'itmax_per_run':30,# Maximum iterations run for one FleurCalculation'force_dict':{'qfix':2,# parameters required for the 'force' mode'forcealpha':0.5,'forcemix':'BFGS'},'inpxml_changes':[],# Modifications to inp.xml
‘force_dict’ contains parameters that will be inserted into the inp.xml in case of
force convergence mode. Usually this sub-dictionary does not affect the convergence, it affects
only the generation of relax.xml file. Read more in FLEUR relaxation documentation.
Note
Only one of density_converged, energy_converged or force_converged
is used by the workchain that corresponds to the ‘mode’. The other two are ignored.
Exception: force mode uses both density_converged and force_converged because FLEUR
code always converges density before forces.
last_calc: namespace - A link to the output nodes
of the last Fleur calculation. This includes the retrieved files, remote folder and output dictionary
output_scf_wc_para: Dict - Main results of the workchain. Contains
errors, warnings, convergence history and other information. An example:
# -*- coding: utf-8 -*-{'conv_mode':'density','distance_charge':0.1406279038,'distance_charge_all':[61.1110641131,43.7556515683,...],'distance_charge_units':'me/bohr^3','errors':[],'force_diff_last':'can not be determined','force_largest':0.0,'info':[],'iterations_total':23,'loop_count':1,'material':'FePt2','total_energy':-38166.176928494,'total_energy_all':[-38166.542950054,-38166.345602746,...],'total_energy_units':'Htr','total_wall_time':245,'total_wall_time_units':'s','warnings':[],'workflow_name':'FleurScfWorkChain','workflow_version':'0.4.0'}
Similarly to FleurCalculation, SCF workchain has several
input combinations that implicitly define the behaviour of the workchain during
inputs processing. Depending
on the setup of the inputs, one of the four supported scenarios will happen:
fleurinp + remote_data (FLEUR):
Files, belonging to the fleurinp, will be used as input for the first
FLEUR calculation. Moreover, initial charge density will be
copied from the folder of the remote folder.
fleurinp:
Files, belonging to the fleurinp, will be used as input for the first
FLEUR calculation.
structure + inpgen + calc_parameters:
inpgen code and optional calc_parameters will be used to generate a
new FleurinpData using a given structure.
Generated FleurinpData will
be used as an input for the first FLEUR calculation.
inpgen code and optional calc_parameters will be used to generate a
new FleurinpData using a given structure.
Generated FleurinpData will
be used as an input for the first FLEUR calculation. Initial charge density will be taken from given
remote_data (FLEUR). Note: make sure that remote_data (FLEUR) corresponds to the same structure.
remote_data (FLEUR):
inp.xml file and initial
charge density will be copied from the remote folder.
For example, if you want to continue converging charge density, use the option 3.
If you want to change
something in the inp.xml and use old charge density you should use option 2. To do this, you can
retrieve a FleurinpData produced by the parent calculation and change it via FleurinpModifier,
use it as an input together with the RemoteFolder.
Warning
One must keep one of the supported input configurations. In other case the workchain will
stop throwing exit code 230.
The general layout does not depend on the scenario, SCF workchain sequentially submits several
FLEUR calculation to achieve a convergence criterion.
