# ================================================================================
# grogupy version: 1.0.0
# Input file: /Users/danielpozsar/Downloads/laci_test_nogold_2.88/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]:
# 1.442499999999999893e+01 0.000000000000000000e+00 0.000000000000000000e+00
# 7.212500000000002132e+00 1.249241644959052699e+01 0.000000000000000000e+00
# 0.000000000000000000e+00 0.000000000000000000e+00 2.884999999999999787e+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: xy
# Ebot: -4
# Etop: 0.5
# Eset: 50
# Esetp: 10
# ================================================================================
#
================================================================================
cell Angstrom
1.442499999999999893e+01 0.000000000000000000e+00 0.000000000000000000e+00
7.212500000000002132e+00 1.249241644959052699e+01 0.000000000000000000e+00
0.000000000000000000e+00 0.000000000000000000e+00 2.884999999999999787e+01
================================================================================
atoms Angstrom
name	x	y	z	Sx	Sy	Sz	# Q
0Cr(l:2) 5.7700000000000005 4.996966579836211 0.0 -5.013283438982975e-15 -9.154466200662449e-15 4.67257382596441 # 4.7196484945540975
1Cr(l:2) 7.2125 2.4984832899181053 0.0 -6.877375984786842e-15 6.091009527353032e-16 4.6725738179727445 # 4.719648485680405
2Cr(l:2) 8.655 4.996966579836211 0.0 1.4710308622298693e-14 -7.473681538652212e-15 4.672573213086002 # 4.719648101937175
================================================================================
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]: 2.885
isotropic 121.62545991970512
DMI -0.00014247026674060842 -0.00017016340023459062 -0.18298038675529338 # Dx Dy Dz
symmetric-anisotropy -0.0062045044648755265 0.03197983142629823 -0.21708674875566508 0.001173091747559179 0.0008605623700389416 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
0Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.884999999999999
isotropic 121.62548263788199
DMI 0.00018388367303634053 0.00012850096912652708 0.18298235043584835 # Dx Dy Dz
symmetric-anisotropy 0.0532908711240907 -0.026969206916930943 0.18298240592849394 -0.00012850173018108172 0.0001838813599303313 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
1Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.8849999999999993
isotropic 121.62560725051175
DMI -0.0001424766345065331 -0.0001701668510273302 -0.18298236832639395 # Dx Dy Dz
symmetric-anisotropy -0.006204597410345514 0.031979847901766334 -0.14887570408424905 -0.0008327655104855084 -0.0011455117373548897 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
0Cr(l:2)
0.04568001711557911 0.04020120661715754 0.0 0.0050909106924928995 -0.0012654613591456256 -0.0012655839105313316 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
1Cr(l:2)
0.037453931467562596 0.048409285896888754 0.0 -6.485958436996953e-07 2.2463003679362714e-09 1.6297976856982643e-08 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
2Cr(l:2)
0.045680041043438806 0.04020143736382931 0.0 -0.0050920356170353065 0.0012654832693831386 0.001265591788673914 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
================================================================================
