# ================================================================================
# grogupy version: 1.0.0
# Input file: /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
# ================================================================================
# SLURM job ID: Could not be determined.
# Architecture: CPU
# Number of nodes in the parallel cluster: 1
# Parallelization is over: K
# Solver used for Greens function calculation: Sequential
# Solver used for Exchange tensor: Fit
# Solver used for Anisotropy tensor: Fit
# ================================================================================
# Cell [Ang]:
# 3.791001511088653242e+00 0.000000000000000000e+00 0.000000000000000000e+00
# -1.895500755544326621e+00 3.283103614407953064e+00 0.000000000000000000e+00
# 0.000000000000000000e+00 0.000000000000000000e+00 2.057000819825037041e+01
#
# ================================================================================
# DFT axis: [0 0 1]
# Quantization axis and perpendicular rotation directions:
# [1. 0. 0.] --> [array([ 0.,  0., -1.]), array([0., 1., 0.])]
# [0. 1. 0.] --> [array([1., 0., 0.]), array([ 0.,  0., -1.])]
# [0. 0. 1.] --> [array([1., 0., 0.]), array([0., 1., 0.])]
# ================================================================================
# Parameters for the contour integral:
# Number of k points: 1
# k point directions: xy
# Ebot: -12.806878959999999        WARNING: This was automatically determined!
# Eset: 300
# Esetp: 1000
# ================================================================================
#
================================================================================
cell Angstrom
3.791001511088653242e+00 0.000000000000000000e+00 0.000000000000000000e+00
-1.895500755544326621e+00 3.283103614407953064e+00 0.000000000000000000e+00
0.000000000000000000e+00 0.000000000000000000e+00 2.057000819825037041e+01
================================================================================
atoms Angstrom
name x y z
3Fe(l:2) -7.339158738013707e-06 4.149278510690423e-06 11.657585837928032
4Fe(l:2) -7.326987662162937e-06 4.158274523275774e-06 8.912422537596708
5Fe(l:2) 1.8954667088117545 1.0943913231921656 10.285002698393109
================================================================================
notation
double-counting True
spin-normalized True
exchange-factor 0.5
on-site-factor 1
================================================================================
exchange meV
--------------------------------------------------------------------------------
3Fe(l:2) 4Fe(l:2) 0 0 0 # distance [Ang]: 2.745163300331324
isotropic -104.28431532712918
DMI -0.08643716327352426 0.001248502815863174 4.3175640470588536e-07 # Dx Dy Dz
symmetric-anisotropy -0.7234970515794664 -0.721201679488831 -8.543125307556967e-05 -2.563137114718404e-05 -2.8736124244365193e-05 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 5Fe(l:2) 0 0 0 # distance [Ang]: 2.5835033632437767
isotropic -186.7509541252219
DMI -0.08228804514050668 0.0003891229594904295 -1.1079970770260938e-06 # Dx Dy Dz
symmetric-anisotropy -2.031928494517221 -2.0306058689197606 7.182013402820839e-05 0.00018997441833925043 0.0014220816992861719 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 3Fe(l:2) 1 0 0 # distance [Ang]: 3.7910015110886532
isotropic -1466.3918480196223
DMI 2.8711028780131764e-14 -1.5745005765587558e-14 -1.0957641722155256e-14 # Dx Dy Dz
symmetric-anisotropy 12.290843808470786 12.294680601692143 -0.0005403788074713231 0.00015226096621909414 -0.0512139920283679 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 4Fe(l:2) 1 0 0 # distance [Ang]: 4.680557028265285
isotropic -104.28431532712918
DMI -0.08643716327352426 0.001248502815863174 4.3175640470588536e-07 # Dx Dy Dz
symmetric-anisotropy -0.7234970515794664 -0.721201679488831 -8.543125307556967e-05 -2.563137114718404e-05 -2.8736124244365193e-05 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 5Fe(l:2) 1 0 0 # distance [Ang]: 5.9512748252067205
isotropic -186.7509541252219
DMI -0.08228804514050668 0.0003891229594904295 -1.1079970770260938e-06 # Dx Dy Dz
symmetric-anisotropy -2.031928494517221 -2.0306058689197606 7.182013402820839e-05 0.00018997441833925043 0.0014220816992861719 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 3Fe(l:2) 2 0 0 # distance [Ang]: 7.5820030221773065
isotropic -1466.3918480196223
DMI 2.8711028780131764e-14 -1.5745005765587558e-14 -1.0957641722155256e-14 # Dx Dy Dz
symmetric-anisotropy 12.290843808470786 12.294680601692143 -0.0005403788074713231 0.00015226096621909414 -0.0512139920283679 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
3Fe(l:2)
0.05846645001139626 -0.07642398593610267 0.0 0.0005403788074713231 -0.00015226096621909414 0.0512139920283679 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
4Fe(l:2)
-0.03751771053199053 -0.09211802655158714 0.0 0.0005395990440294522 0.00015465314701456966 -0.051189548938157095 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
5Fe(l:2)
0.04336010100898975 0.02735951690905717 0.0 -0.00011587461349793044 -5.31109151826002e-08 5.255298731740896e-06 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
================================================================================
