# ================================================================================
# 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: 100
# Esetp: 1000
# Ebot: -103.07451173        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) 1Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120678
isotropic 149.24206606724496
DMI 0.0005591517731811213 0.00013171410053925932 0.012944903837200976 # Dx Dy Dz
symmetric-anisotropy -0.06082711385096218 0.12128151774928142 0.012944903999914444 -0.00013171426210005496 0.0005591518024534495 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
2Cr(l:2) 0Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120673
isotropic 149.2414818293771
DMI 0.00023855801281846397 0.0004522754220781957 0.01294028991467285 # Dx Dy Dz
symmetric-anisotropy 0.07526823297871488 -0.0069023396111447255 0.08700846143510092 -0.0018994730574719869 -0.0012084715674612308 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
1Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.8849961498120673
isotropic 149.24148173568528
DMI 0.0002385579949990706 0.00045227568768204334 0.012940294822694999 # Dx Dy Dz
symmetric-anisotropy 0.07526823309154906 -0.006902340544257868 -0.06112787730319096 0.0009949222741022494 0.0016855877062107642 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
0Cr(l:2)
-0.11604826474190254 -0.15153601941109152 0.0 -0.03149068544205935 0.0014453400719594 0.0014442196530906062 # Kxx Kyy Kzz Kxy Kxz Kyz
--------------------------------------------------------------------------------
1Cr(l:2)
-0.11604826456729224 -0.151536015914 0.0 0.03149068554764156 -0.0014453395703051264 -0.0014442198100761416 # Kxx Kyy Kzz Kxy Kxz Kyz
--------------------------------------------------------------------------------
2Cr(l:2)
-0.1692377057418426 -0.0982632369144476 0.0 7.682743330406083e-10 -7.809863866725664e-10 -2.0683454948766666e-10 # Kxx Kyy Kzz Kxy Kxz Kyz
--------------------------------------------------------------------------------
================================================================================
