# ================================================================================
# grogupy version: 1.0.0
# Input file: /Users/danielpozsar/Downloads/Cr/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]:
# 2.000000797098135408e+01 0.000000000000000000e+00 0.000000000000000000e+00
# 0.000000000000000000e+00 2.000000797098135408e+01 0.000000000000000000e+00
# 0.000000000000000000e+00 0.000000000000000000e+00 2.000000797098135408e+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
2.000000797098135408e+01 0.000000000000000000e+00 0.000000000000000000e+00
0.000000000000000000e+00 2.000000797098135408e+01 0.000000000000000000e+00
0.000000000000000000e+00 0.000000000000000000e+00 2.000000797098135408e+01
================================================================================
atoms Angstrom
name	x	y	z	Sx	Sy	Sz	# Q
0Cr(l:2) 0.0 -1.4550005798888934 0.0 9.778194752000878e-12 1.0173949964297491e-10 4.62567329107287 # 4.664647083537678
1Cr(l:2) 0.0 1.4550005798888934 0.0 2.3344110900425118e-11 -1.105829115242963e-10 4.62567350006407 # 4.664649090859224
2Cr(l:2) 2.520101004383505 0.0 0.0 -4.6487123215206183e-11 7.531514302294543e-12 4.625691316320081 # 4.664665171077285
================================================================================
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]: 2.910001159777787
isotropic 102.86870239013639
DMI 0.00013848810235730333 0.00016059624541737272 0.09225023936279864 # Dx Dy Dz
symmetric-anisotropy -0.029346416943880627 0.05046207809412806 0.09225007415469842 -0.000160529936519466 0.00013848870476479026 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
0Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.9099717798926794
isotropic 102.8612342215398
DMI -0.0001549701428279735 -0.00014404609691653274 -0.0921252336110633 # Dx Dy Dz
symmetric-anisotropy 0.028634491903588355 0.001091312969322189 -0.06348846545799441 -0.0007042107152810987 -0.0010031199207153245 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
1Cr(l:2) 2Cr(l:2) 0 0 0 # distance [Ang]: 2.9099717798926794
isotropic 102.86016946110277
DMI 0.00015502514749691267 0.00014405018481146396 0.09211531221150482 # Dx Dy Dz
symmetric-anisotropy 0.028634037821561265 0.001091270452405979 0.06347878785635593 0.0007041297206984348 0.0010031745001925563 # Sxx Syy Sxy Sxz Syz
--------------------------------------------------------------------------------
================================================================================
on-site meV
--------------------------------------------------------------------------------
0Cr(l:2)
0.03770271005196224 0.044681841837729275 0.0 -0.006154112815653922 0.0012113654473261404 0.0012108820380551943 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
1Cr(l:2)
0.03769960595702282 0.044681536020885204 0.0 0.0061558360980318305 -0.0012115109732369067 -0.0012110090348155245 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
2Cr(l:2)
0.048125934241152746 0.03417301400107653 0.0 -1.7185336487202107e-07 5.256389767893665e-08 1.3798878706339222e-08 # Axx Ayy Azz Axy Axz Ayz
--------------------------------------------------------------------------------
================================================================================
