Converges the given system with the FleurSCFWorkChain with different starting configurations
for the LDA+U density matrix. Each calculation starts with a fixed density matrix which is used for
a configurable number of iterations. After these calculations the density matrix can relax until the
system is converged by the FleurSCFWorkChain
This workflow can be started from either a structure or a already converged calculation without LDA+U.
The used configurations can either be provided explicitely or be generated from the given occupations of the
orbital treated with LDA+U.
Only fleur and scf_with_ldau input is required. However, it does not mean that it is enough to specify these
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 -*-'iterations_fixed':30,#Number of iterations to run with fixed density matrices'ldau_dict':{'all-Nd':{'l':3,#Specifications of the LDA+U parameters to add'U':6.7,#Note that the input has to be without LDA+U'J':0.7,#for this wokchain to wotk consistently'l_amf':False}},'use_orbital_occupation':False,#If True the obtained configurations are used for the#atomic orbitals and not the spherical harmonics'fixed_occupations':{'all-Nd':{3:(4,0)}},#Specifies the occupations for each LDA+U orbital#for each spin to generate all possible configurations from'fixed_configurations':None,#Alternative way to specify density matrix configurations#specifies the explicit configurations to use
Note
Only one of fixed_occupations or fixed_configurations can be used
FleurinpData corresponding to the calculation
with the lowest total energy
More details:
output_orbcontrol_wc_gs_fleurinp: FleurinpData - A
FleurinpData that was
actually used for the groundstate FleurScfWorkChain calculation.
It differs from the input FleurinpData
because there are some hard-coded modifications in the SCF workchain
and the used LDA+U density matrix is included with the file n_mmp_mat.
output_orbcontrol_wc_para: Dict - Main results of the workchain. Contains
errors, warnings, convergence history and other information. An example:
# -*- coding: utf-8 -*-{'configurations':{'all-Nd-3':[[(1,1,1,1,0,0,0),#Lists of used configurations(1,1,1,0,1,0,0),#for all LDA+U orbitals and spin...],[(0,0,0,0,0,0,0),(0,0,0,0,0,0,0),...]]},'total_energy':[-38166.542950054,-38166.345602746,...],'total_energy_units':'Htr','distance_charge':[0.000001,0.0000023,...],'distance_charge_units':'me/bohr^3','successful_configs':[0,1,2,3,...],#Which configurations successfully converged'non_converged_configs':[],#Which configurations did not converge'failed_configs':[],#Which configurations failed for another reason'info':[],'warnings':[],'errors':[],'workflow_name':'FleurOrbControlWorkChain','workflow_version':'0.1.0'}
Similar to other aiida-fleur workchains (e.g. SCF workchain layout)
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. It is important that
neither fleurinp nor remote_data correspond to calculations with LDA+U.
fleurinp:
Files, belonging to the fleurinp, will be used as input for the first
FLEUR calculation. Should not represent an LDA+U input.
remote_data (FLEUR):
inp.xml file and initial
charge density will be copied from the remote folder. Should not represent a LDA+U calculation
The initial structure is used to generate a FleurinpData object via the input generator.
This is used to start the LDA+U calculations without a SCF workchain. directly starting with
the fixed LDA+U density matrices
scf_no_ldau:
A FleurSCFWorkChain is started with the input in the scf_no_ldau
namespace and the output is used as a starting point for the LDA+U calculations
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.
