# ================================================================================
# 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 -9395.831083432744
DMI -2.3116799679990738e-14 5.237543526052241e-14 -6.358845741627484e-14 # Dx Dy Dz
symmetric-anisotropy 0.008204995976484497 -0.27994149528421985 -0.06445283259433027 0.003837758542820405 0.0038351799641691635 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
0Cr(l:2) 1Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120678
isotropic 149.24218331277822
DMI 0.0005591998259117829 0.000131677686787883 0.012972436965253029 # Dx Dy Dz
symmetric-anisotropy -0.06083675702882374 0.12129886925694677 0.012972437127969692 -0.00013167784836700836 0.0005591998551974668 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
0Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120673
isotropic 149.2415990095777
DMI -0.00023854272673273295 -0.00045230236896651453 -0.012967822045970669 # Dx Dy Dz
symmetric-anisotropy 0.07527816468413562 -0.006903063205612625 0.061110796699104054 -0.0009950546640211191 -0.0016857316566456213 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
1Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120673
isotropic 149.24159891566032
DMI 0.00023854270888079034 0.0004523026345900945 0.012967826953407206 # Dx Dy Dz
symmetric-anisotropy 0.0752781647968277 -0.006903064138697345 -0.06111079239697957 0.00099505472479962 0.001685731769720815 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
0Cr(l:2)
-0.11606719897372386 -0.1515600419705887 0.0 -0.03149524416773408 0.0014454949341380363 0.0014443743597269965 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
1Cr(l:2)
-0.11606719879811433 -0.1515600384729976 0.0 0.03149524427314976 -0.0014454944324837626 -0.0014443745167957989 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
2Cr(l:2)
-0.16926425882859977 -0.09827961345670877 0.0 7.681633107381458e-10 -7.810696533994133e-10 -2.0713986081943858e-10 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
================================================================================
