# ================================================================================
# grogupy version: 1.0.0
# Input file: /Users/danielpozsar/Downloads/Cr3_new/Cr3.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]:
# 1.442498074906033700e+01 -2.498479955557547072e+01 0.000000000000000000e+00
# 1.442498074906033700e+01 2.498479955557547072e+01 0.000000000000000000e+00
# 0.000000000000000000e+00 0.000000000000000000e+00 2.884996149812067401e+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 Brillouin zone sampling:
# Number of k points: 1
# k point directions: xy
# Parameters for the contour integral:
# Eset: 600
# Esetp: 1000
# Ebot: -8.074511730000001        WARNING: This was automatically determined!
# Etop: 0.49223766999999974        WARNING: This was automatically determined!
# ================================================================================
#
================================================================================
cell Angstrom
1.442498074906033700e+01 -2.498479955557547072e+01 0.000000000000000000e+00
1.442498074906033700e+01 2.498479955557547072e+01 0.000000000000000000e+00
0.000000000000000000e+00 0.000000000000000000e+00 2.884996149812067401e+01
================================================================================
atoms Angstrom
name	x	y	z	Sx	Sy	Sz	# Q
0Cr(l:2) 0.0 -1.4424980749060339 0.0 -1.0593177585904456e-12 -1.4289746865664986e-12 4.80140906311199 # 4.846025669836496
1Cr(l:2) 0.0 1.4424980749060339 0.0 -4.2737690489659345e-13 1.110306901593093e-12 4.801409066542503 # 4.846025674387297
2Cr(l:2) 2.4984799555575465 0.0 0.0 1.4660542122873607e-12 3.0688125752623504e-13 4.8014090793778905 # 4.846025604753774
================================================================================
notation
double-counting True
spin-normalized True
exchange-factor 0.5
on-site-factor 1
================================================================================
exchange meV
--------------------------------------------------------------------------------
0Cr(l:2) 0Cr(l:2) 0 0 0 # distance [Ang]: 0.0
isotropic -9396.478032135696
DMI -1.879764053362972e-14 5.879599794026921e-15 2.4992024746093352e-14 # Dx Dy Dz
symmetric-anisotropy -1.680448510844144 -0.4942546113761636 0.00032490750975641 0.00020745426144673837 -6.880344522388397e-14 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
0Cr(l:2) 1Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120678
isotropic 149.32667999686836
DMI 6.650140437980253e-14 -7.945273683721366e-06 0.014236503628463902 # Dx Dy Dz
symmetric-anisotropy 0.09004494237180438 0.09904219409582991 0.014236503617909272 7.945226638855316e-06 1.2901238101933834e-13 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
0Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120673
isotropic 149.24867909659335
DMI 3.1316349814582334e-14 7.649833101656952e-06 -0.013797862018689069 # Dx Dy Dz
symmetric-anisotropy 0.1385186281492281 0.01060551097265261 -0.01378110872701476 -9.155967527153172e-05 -1.2818409028678792e-13 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
1Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120673
isotropic 149.2486790263073
DMI -2.2497881022629316e-14 -7.649809739393212e-06 0.0137978898322781 # Dx Dy Dz
symmetric-anisotropy 0.13851863048998325 0.010605506183509307 0.01378113656109705 9.155974149638049e-05 7.87950758403924e-14 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
0Cr(l:2)
-0.8649253389549916 -0.15512575312440213 0.0 0.00018380475388934947 0.00013026233913748797 -2.7755575615628917e-14 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
1Cr(l:2)
-0.864925341691164 -0.15512572842785177 0.0 -0.000183804634235063 -0.00013026222034362434 -8.326672684688674e-14 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
2Cr(l:2)
-0.8648890943540044 -0.09995032954324135 0.0 -2.22516449710497e-10 -2.2662427490161005e-10 1.3877787807814457e-13 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
================================================================================
