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Dynamical magnetic charges
Crystalline Cr2O3 with magnetic field (zeemanfield) Flow to compute dynamical magnetic charges with finite differences.
Z_jv^m=Ω_0 (∂M_v)/(∂u_j ) = (∂F_j)/(∂H_v ) = Ω_0 (∂^2 E)/(∂H_β ∂u_i ).
Downloading repository from: https://github.com/PseudoDojo/ONCVPSP-PBEsol-FR-PDv0.4/archive/refs/heads/master.zip ...
Installing ONCVPSP-PBEsol-FR-PDv0.4 in: /home/runner/.abinit/pseudos/ONCVPSP-PBEsol-FR-PDv0.4
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Validating md5 checksums of ONCVPSP-PBEsol-FR-PDv0.4...
Checksum test: OK
Installation completed successfully in 8.02 [s]
import sys
import os
import abipy.flowtk as flowtk
from abipy.core.structure import Structure
from abipy.abio.inputs import AbinitInput
from abipy.flowtk.finitediff import FiniteHfieldWork
def build_flow(options):
# Set working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
if not options.workdir:
options.workdir = os.path.basename(sys.argv[0]).replace(".py", "").replace("run_", "flow_")
structure = Structure.from_abistring("""
natom 10
ntypat 2
typat
1 1 1
1 2 2
2 2 2
2
znucl 24 8
xred 3.4574472807E-01 3.4574472807E-01 3.4574472807E-01
1.5425527193E-01 1.5425527193E-01 1.5425527193E-01
6.5425527193E-01 6.5425527193E-01 6.5425527193E-01
8.4574472807E-01 8.4574472807E-01 8.4574472807E-01
5.5995881675E-01 2.5000000000E-01 9.4004118325E-01
2.5000000000E-01 9.4004118325E-01 5.5995881675E-01
9.4004118325E-01 5.5995881675E-01 2.5000000000E-01
4.4004118325E-01 7.5000000000E-01 5.9958816751E-02
5.9958816751E-02 4.4004118325E-01 7.5000000000E-01
7.5000000000E-01 5.9958816751E-02 4.4004118325E-01
acell 3*1.0223825450E+01
rprim 5.2802747870E-01 0.0000000000E+00 8.4922728509E-01
-2.6401373935E-01 4.5728521045E-01 8.4922728509E-01
-2.6401373935E-01 -4.5728521045E-01 8.4922728509E-01
""")
# Get NC pseudos from pseudodojo.
from abipy.flowtk.psrepos import get_oncvpsp_pseudos
pseudos = get_oncvpsp_pseudos(xc_name="PBEsol", version="0.4",
relativity_type="FR", accuracy="standard")
#relativity_type="SR", accuracy="standard")
#nspinor = 1
#nsppol, nspden = 1, 4
#if nspinor == 1:
# nsppol, nspden = 2, 2
scf_input = AbinitInput(structure, pseudos)
num_ele = scf_input.num_valence_electrons
#scf_input.set_spin_mode(self, spin_mode)
# AFM
#nspinor, nsppol, nspden = 1, 1, 2
nspinor, nsppol, nspden = 2, 1, 4
metallic = True
nband = int(1.1 * num_ele) if metallic else num_ele
nband += nband % 2
scf_input.set_vars(
#ecut=43,
ecut=12,
#nband=60, # Cr.psp8:14; O.psp8:6; (14*6+6*4)/2=54;54(occupied)+6(unoccupied)=60
nband=nband,
tolvrs=1e-3, # SCF stopping criterion
#tolvrs=1e-8, # SCF stopping criterion
nspinor=nspinor,
nsppol=nsppol,
nspden=nspden,
nstep=800, # Maximal number of SCF cycles
#nstep=0, # Maximal number of SCF cycles
diemac=12.0,
occopt=7,
tsmear=0.01,
ixc=7,
paral_kgb=0, # The system is too small to use paral_kgb = 1
)
# kptopt=4, # NO TR.
scf_input.set_kmesh(ngkpt=[1, 1, 1], shiftk=[0, 0, 0], kptopt=4)
#scf_input.set_kmesh(ngkpt=[4, 4, 4], shiftk=[0, 0, 0], kptopt=4)
scf_input["spinat"] = """
0.0 0.0 -4.0
0.0 0.0 4.0
0.0 0.0 4.0
0.0 0.0 -4.0
18*0
"""
# Initialize the flow
flow = flowtk.Flow(workdir=options.workdir, manager=options.manager)
fd_accuracy = 2
relax_ions = True
relax_ions_opts = None
work = FiniteHfieldWork.from_scf_input(
scf_input,
fd_accuracy=fd_accuracy,
step_au=0.01,
relax_ions=relax_ions,
relax_ions_opts=relax_ions_opts,
#extra_abivars=dict(berryopt=-1), # This to compute the polarization at E = 0
)
# Add the work to the flow.
flow.register_work(work)
return flow
# This block generates the thumbnails in the AbiPy gallery.
# You can safely REMOVE this part if you are using this script for production runs.
if os.getenv("READTHEDOCS", False):
__name__ = None
import tempfile
options = flowtk.build_flow_main_parser().parse_args(["-w", tempfile.mkdtemp()])
build_flow(options).graphviz_imshow()
@flowtk.flow_main
def main(options):
"""
This is our main function that will be invoked by the script.
flow_main is a decorator implementing the command line interface.
Command line args are stored in `options`.
"""
return build_flow(options)
if __name__ == "__main__":
sys.exit(main())
Total running time of the script: (0 minutes 8.433 seconds)