# ================================================================================
# 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: 3
# k point directions: xy
# Ebot: -3.0942058800000005        WARNING: This was automatically determined!
# Etop: 0
# Eset: 600
# Esetp: 1000
# ================================================================================
#
================================================================================
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 121.5812605490698
DMI -0.00013205424235670596 -0.00014567965761804673 16.742507325741016 # Dx Dy Dz
symmetric-anisotropy 122.25556702934503 120.29423041357258 16.768284992642897 0.0011389315389769869 0.0008610301207653676 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
0Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.884999999999999
isotropic 121.61580549163965
DMI 0.00015309613583607093 0.00012545036435133753 -16.742685166979477 # Dx Dy Dz
symmetric-anisotropy 122.31071211266294 120.33867111862756 -16.74268554298267 -0.00012545138959656982 0.00015310296159430658 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
1Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.8849999999999993
isotropic 121.58127602315416
DMI -0.00013207723421235315 -0.0001456959482502899 16.74268891517211 # Dx Dy Dz
symmetric-anisotropy 122.25569671284809 120.2940171430467 16.716907941383045 -0.000847544446879435 -0.001125156862203777 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
0Cr(l:2)
0.02631286660866039 0.020574749285851013 0.0 -0.09382005910700542 -0.0012543380829566075 -0.001253698607733833 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
1Cr(l:2)
0.01756960989680867 0.02923991461215025 0.0 1.856051187743013e-06 8.239353643801905e-09 1.3663750686454534e-08 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
2Cr(l:2)
0.026312794098606873 0.020574998171429826 0.0 0.09382186403543435 0.0012543634001632722 0.0012537176939386718 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
================================================================================
