# ================================================================================
# 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: grogupy
# Solver used for Anisotropy tensor: grogupy
# ================================================================================
# 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, 1, 0]), array([0, 0, 1]), array([0.        , 0.70710678, 0.70710678])]
# [0 1 0] --> [array([1, 0, 0]), array([0, 0, 1]), array([0.70710678, 0.        , 0.70710678])]
# [0 0 1] --> [array([1, 0, 0]), array([0, 1, 0]), array([0.70710678, 0.70710678, 0.        ])]
# ================================================================================
# Parameters for the contour integral:
# Number of k points: 1
# k point directions: xyz
# Ebot: -10
# Etop: 0
# Eset: 1000
# 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 -104.28550805340993
DMI 0.08644078499112309 -0.0012485832909036381 -4.31757048742298e-07 # Dx Dy Dz
symmetric-anisotropy -0.72359568535664 -0.7212995331325606 -8.544249221485247e-05 -2.560849518074711e-05 -2.8714453239795084e-05 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 5Fe(l:2) 0 0 0 # distance [Ang]: 2.5835033632437767
isotropic -186.75766146605403
DMI 0.08229288862947876 -0.0003890618748478801 1.1079547015865683e-06 # Dx Dy Dz
symmetric-anisotropy -2.0320163409345557 -2.030693533453254 7.181725151766193e-05 0.00018998790255370188 0.0014221193865061208 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 3Fe(l:2) 1 0 0 # distance [Ang]: 3.7910015110886532
isotropic -1466.3835341164718
DMI 1.6771252355635147e-15 -4.4303528910544145e-15 1.069188513495422e-14 # Dx Dy Dz
symmetric-anisotropy 12.291698466365908 12.295540971930086 -0.0005403929906111338 0.00015231644351614742 -0.05121573738003266 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 4Fe(l:2) 1 0 0 # distance [Ang]: 4.680557028265285
isotropic -104.28550805340993
DMI 0.08644078499112309 -0.0012485832909036381 -4.31757048742298e-07 # Dx Dy Dz
symmetric-anisotropy -0.72359568535664 -0.7212995331325606 -8.544249221485247e-05 -2.560849518074711e-05 -2.8714453239795084e-05 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 5Fe(l:2) 1 0 0 # distance [Ang]: 5.9512748252067205
isotropic -186.75766146605403
DMI 0.08229288862947876 -0.0003890618748478801 1.1079547015865683e-06 # Dx Dy Dz
symmetric-anisotropy -2.0320163409345557 -2.030693533453254 7.181725151766193e-05 0.00018998790255370188 0.0014221193865061208 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
3Fe(l:2) 3Fe(l:2) 2 0 0 # distance [Ang]: 7.5820030221773065
isotropic -1466.3835341164718
DMI 1.6771252355635147e-15 -4.4303528910544145e-15 1.069188513495422e-14 # Dx Dy Dz
symmetric-anisotropy 12.291698466365908 12.295540971930086 -0.0005403929906111338 0.00015231644351614742 -0.05121573738003266 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
3Fe(l:2)
-0.20350105503474936 0.15310957447178808 0.0 -0.00031170378678169186 -0.044923317453871014 0.042761641305011366 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
4Fe(l:2)
-0.025021868924834934 0.22295781157577466 0.0 0.00036227033450852986 -0.013777897514444248 0.015969315022568153 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
5Fe(l:2)
-0.06033809868011275 -0.010480715224137072 0.0 -3.551044236438372e-06 -0.004966890117197309 0.004968735500154864 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
================================================================================
