NiO example
This is the example of NiO with a G-type order from OpenMX Wannier Hamiltonian. In the primitive cell, two spins have different up, down order. After the electronic structure is given, the MFT calculation procedures consist of two processes process of calculating J(q) and converting J(q) to J(R).
Before MFT calculation, it is STRONGLY recommended to compare the Wannier band with the original DFT band structure. Especially for the metallic systems, a small difference near the Fermi level could significantly impact linear response calculations.
The required files for Jx MFT calculation (with OpenMX)
These files are provided in the following example script.
J(q) calculation
cd examples/NiO_G-AFM.OpenMx
julia -p 4 src/Jx_col_spin_exchange.jl -T nio_J_wannier.toml
This is the main MFT procedure.
This is the most time-consuming part.
For MFT with Wannier Hamiltonians, the output path is jx2.col.spin.wannier_0.0 (not jx2.col.spin_0.0),
and inside the output path two files jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.jld2, jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.jld2 will be generated.
The parallel option can be given by
-p #of cpu coreor--machine-file #PBS_NODES. See Julia parallel computing for detailed options.
J(q)->J(R) transformation
julia src/Jx_postprocess.jl --cellvectors 2_2_2 --baseatom 1 --atom2 1,2 --orbital_name all_all jx2.col.spin.wannier_0.0
The output files are jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.csv
jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.csv and the ploted image Jplot_1_1,2_all_all.pdf.
Note that the raw sign of the MFT results contains information about whether a system likes or dislikes the current spin order. So, at the second nearest (4.18 Å) between 1-2 spins, +11.0 meV means that current antiferromagnetic ordering is preferred.
The output at the terminal would look like below:
DFTforge Version 1.3.2
Jx_postprocess started (julia Jx_postprocess.jl --help for inputs)
================ User input =============
cellvectors => 2_2_2
baseatom1 => 1
root_dir => jx2.col.spin.wannier_0.0
orbital_name => all_all
atom2 => 1,2
================ Selected result *.jld2 files =============
jx2.col.spin.wannier_0.0/jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.jld2
jx2.col.spin.wannier_0.0/jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.jld2
================ Selected result *.jld2 files =============
[0.0 0.0 0.0; 4.18000019366829 4.18000019366829 4.18000019366829; 2.090000096834145 2.090000096834145 2.090000096834145; 6.270000290502435 6.270000290502435 6.270000290502434]
(1, 2)atom_(i, j):(1, 2) global_xyz:([0.0, 0.0, 0.0] [4.18000019366829, 4.18000019366829, 4.18000019366829])
(1, 1)atom_(i, j):(1, 1) global_xyz:([0.0, 0.0, 0.0] [0.0, 0.0, 0.0])
================ Writing CSV & Plotfile =============
2 2
Writing CSV:jx2.col.spin.wannier_nio_atomij_1_2_[all_all]_ChemPdelta_0.0.csv
12×10 DataFrame
Row │ Distance JmeV Atom1 Atom2 Rx Ry Rz Dx Dy Dz
│ Float64 Float64 Int64 Int64 Int64 Int64 Int64 Float64 Float64 Float64
─────┼────────────────────────────────────────────────────────────────────────────────────────────────
1 │ 2.9557 -0.0771767 1 2 -1 -1 0 -2.09 -2.09 -2.64589e-6
2 │ 2.9557 -0.0769231 1 2 -1 0 -1 -2.09 -2.64589e-6 -2.09
3 │ 2.9557 -0.0769231 1 2 0 -1 -1 -2.64589e-6 -2.09 -2.09
4 │ 2.9557 -0.0769231 1 2 -1 0 0 2.64589e-6 2.09 2.09
5 │ 2.9557 -0.0769231 1 2 0 -1 0 2.09 2.64589e-6 2.09
6 │ 2.9557 -0.0771767 1 2 0 0 -1 2.09 2.09 2.64589e-6
7 │ 4.17999 11.0244 1 2 -2 0 0 -4.17999 -2.64589e-6 -2.64589e-6
8 │ 4.17999 11.0244 1 2 0 -2 0 -2.64589e-6 -4.17999 -2.64589e-6
9 │ 4.17999 11.0233 1 2 0 0 -2 -2.64589e-6 -2.64589e-6 -4.17999
10 │ 4.17999 11.0233 1 2 -1 -1 1 2.64589e-6 2.64589e-6 4.17999
11 │ 4.17999 11.0244 1 2 -1 1 -1 2.64589e-6 4.17999 2.64589e-6
12 │ 4.17999 11.0244 1 2 1 -1 -1 4.17999 2.64589e-6 2.64589e-6
Writing CSV:jx2.col.spin.wannier_nio_atomij_1_1_[all_all]_ChemPdelta_0.0.csv
12×10 DataFrame
Row │ Distance JmeV Atom1 Atom2 Rx Ry Rz Dx Dy Dz
│ Float64 Float64 Int64 Int64 Int64 Int64 Int64 Float64 Float64 Float64
─────┼────────────────────────────────────────────────────────────────────────────────────────
1 │ 2.9557 0.0696555 1 1 -1 0 1 -2.09 0.0 2.09
2 │ 2.9557 0.0692931 1 1 -1 1 0 -2.09 2.09 0.0
3 │ 2.9557 0.0696555 1 1 0 -1 1 0.0 -2.09 2.09
4 │ 2.9557 0.0696555 1 1 0 1 -1 0.0 2.09 -2.09
5 │ 2.9557 0.0692931 1 1 1 -1 0 2.09 -2.09 0.0
6 │ 2.9557 0.0696555 1 1 1 0 -1 2.09 0.0 -2.09
7 │ 5.11942 -0.00579205 1 1 -2 1 1 -4.17999 2.09 2.09
8 │ 5.11942 -0.0057945 1 1 -1 -1 2 -2.09 -2.09 4.17999
9 │ 5.11942 -0.00579205 1 1 -1 2 -1 -2.09 4.17999 -2.09
10 │ 5.11942 -0.00579205 1 1 1 -2 1 2.09 -4.17999 2.09
11 │ 5.11942 -0.0057945 1 1 1 1 -2 2.09 2.09 -4.17999
12 │ 5.11942 -0.00579205 1 1 2 -1 -1 4.17999 -2.09 -2.09
Writing Plot:Jplot_1_1,2_all_all.pdf
Writing Plot:Jplot_1_1,2_all_all.svg
================ All done =============
The files provided in the example script
NiO.dat
#
# Wannier function
#
Wannier.Func.Num 16
Wannier.Outer.Window.Bottom -10 #-2.58 #-2.55
Wannier.Outer.Window.Top +4.0 #2.3
Wannier.Inner.Window.Bottom -6.0
Wannier.Inner.Window.Top 0.0
Wannier.Initial.Guess on
Wannier.Initial.Projectors.Unit FRAC # AU, ANG or FRAC
<Wannier.Initial.Projectors
Nipro-dz2 0.000 0.000 0.000 0 0 1 1 0 0
Nipro-dz2 0.500 0.500 0.500 0 0 1 1 0 0
Nipro-dx2-y2 0.000 0.000 0.000 0 0 1 1 0 0
Nipro-dx2-y2 0.500 0.500 0.500 0 0 1 1 0 0
Nipro-dxy 0.000 0.000 0.000 0 0 1 1 0 0
Nipro-dxy 0.500 0.500 0.500 0 0 1 1 0 0
Nipro-dxz 0.000 0.000 0.000 0 0 1 1 0 0
Nipro-dxz 0.500 0.500 0.500 0 0 1 1 0 0
Nipro-dyz 0.000 0.000 0.000 0 0 1 1 0 0
Nipro-dyz 0.500 0.500 0.500 0 0 1 1 0 0
Opro-px 0.250 0.250 0.250 0 0 1 1 0 0
Opro-px 0.750 0.750 0.750 0 0 1 1 0 0
Opro-py 0.250 0.250 0.250 0 0 1 1 0 0
Opro-py 0.750 0.750 0.750 0 0 1 1 0 0
Opro-pz 0.250 0.250 0.250 0 0 1 1 0 0
Opro-pz 0.750 0.750 0.750 0 0 1 1 0 0
Wannier.Initial.Projectors>
Wannier.Kgrid 8 8 8 #6 6 6 # 8 8 8
Wannier.MaxShells 12
Wannier.Interpolated.Bands on # on|off, default=off
Wannier.Function.Plot on # on|off, default=off
Wannier.Function.Plot.SuperCells 1 1 1 # default=0 0 0
Wannier.Dis.Mixing.Para 0.9 #0.5
Wannier.Dis.Conv.Criterion 1e-11
Wannier.Dis.SCF.Max.Steps 24000
Wannier.Minimizing.Max.Steps 2000
Wannier.Minimizing.Scheme 2
Wannier.Minimizing.StepLength 1.0
Wannier.Minimizing.Secant.Steps 12
Wannier.Minimizing.Secant.StepLength 1.0
Wannier.Minimizing.Conv.Criterion 1e-6
Wannier.Readin.Overlap.Matrix off
nio_J_wannier.toml
# This is DFT-forge TOML file
HamiltonianType = "OpenMXWannier" # OpenMX, OpenMXWannier, Wannier90
spintype = "co_spin" #Set Spin type, para, co_spin, nc_spin
result_file = "nio.HWR"
atom12 = [[1,1],[1,2]]
# k,q for calculation. Using the same k,q points number is recomended
k_point_num = [6,6,6]
q_point_num = [6,6,6]
[orbitals]
orbitalselection = true # true , false
orbital_mask1_list = [[1],[2],[3],[4],[5]]
orbital_mask2_list = [[1],[2],[3],[4],[5]]
orbital_mask1_names = "[dz2,dx2y2,dxy,dxz,dyz]"
orbital_mask2_names = "[dz2,dx2y2,dxy,dxz,dyz]"
[wannier_optional]
# atom position info dose not exists at OpenMX wannier
atomnum = 4
atompos = [[0.0, 0.0, 0.0],
[0.5, 0.5, 0.5],
[0.250, 0.250, 0.250],
[0.750, 0.750, 0.750]]
atoms_orbitals_list = [[1,3,5,7,9],[2,4,6,8,10],[11,13,15],[12,14,16]]
./example_NiO_OpenMX_wannier.sh
#!/bin/bash
RED='\033[0;31m'
BLUE='\033[0;34m'
GREEN='\033[0;32m'
NC='\033[0m'
JX_ROOT=`pwd`
source ~/.profile # to add Julia to the path
printf "${BLUE} 0. Unzip the example ${NC} \n"
printf "${BLUE} examples/NiO_G-AFM.OpenMx ${NC} \n"
cd "examples/NiO_G-AFM.OpenMx"
# Unzip dft result
# nio.scf : OpenMX full Hamiltonian info
# nio.HWR : Wannier Hamiltonian from OpenMX
tar xvf nio_dft_result.tar.gz
# cd "../../"
# obtain J(q) long execution
printf "${BLUE} 1. Calculate J(q) ${NC} \n"
printf "${GREEN} julia -p 4 src/Jx_col_spin_exchange.jl -T examples/NiO_G-AFM.OpenMx/nio_J_wannier.toml ${NC} \n"
printf "${GREEN} 'julia --machine-file <file>' instead of 'julia -p 4' is also possible ${NC} \n"
sleep 2
#julia -p 4 src/Jx_col_spin_exchange.jl -T nio_J_openmx.toml
julia -p 4 $JX_ROOT/src/Jx_col_spin_exchange.jl -T nio_J_wannier.toml
# J(q) -> J(R) short post processing
printf "${BLUE} 2. Transform J(q) -> J(Rij) ${NC} \n"
printf "${GREEN} julia src/Jx_postprocess.jl --cellvectors 2_2_2 --baseatom1 1 --atom2 1,2 --orbital_name all_all examples/NiO_G-AFM.OpenMx/jx2.col.spin_0.0 ${NC} \n"
sleep 2
julia $JX_ROOT/src/Jx_postprocess.jl --cellvectors 2_2_2 --baseatom1 1 --atom2 1,2 --orbital_name all_all jx2.col.spin.wannier_0.0