From 445cb69fdb134db99630d7e8b054db8904303cb7 Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Wed, 30 Oct 2024 10:32:28 +0100 Subject: [PATCH] ran interactions between all three Fe in the first neighbouring cells --- test.ipynb | 3459 +++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 3413 insertions(+), 46 deletions(-) diff --git a/test.ipynb b/test.ipynb index be0d255..a65c493 100644 --- a/test.ipynb +++ b/test.ipynb @@ -9,7 +9,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "[Mac:46560] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/361627648/sm_segment.Mac.501.158e0000.0 could be created.\n" + "[Mac:46988] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/3640262656/sm_segment.Mac.501.d8fa0000.0 could be created.\n" ] } ], @@ -72,15 +72,24 @@ " dict(atom=[3,4],)]\n", "\n", "# pair information\n", - "pairs=[dict(ai=0,aj=1,Ruc=np.array([0,0,0])),\n", + "pairs=[dict(ai=0,aj=1,Ruc=np.array([0,0,0])), # isotropic should be -82 meV\n", + " dict(ai=1,aj=0,Ruc=np.array([0,0,0])),\n", " dict(ai=0,aj=1,Ruc=np.array([1,0,0])),\n", " dict(ai=0,aj=1,Ruc=np.array([-1,0,0])),\n", - " dict(ai=0,aj=1,Ruc=np.array([2,0,0])),\n", - " dict(ai=0,aj=1,Ruc=np.array([-2,0,0])), # isotropic should be -82 meV\n", - " dict(ai=0,aj=1,Ruc=np.array([0,1,0])),\n", - " dict(ai=0,aj=1,Ruc=np.array([0,1,0])),\n", - " dict(ai=0,aj=1,Ruc=np.array([0,2,0])),\n", - " dict(ai=0,aj=1,Ruc=np.array([0,-2,0])), # isotropic should be -82 meV\n", + " dict(ai=1,aj=0,Ruc=np.array([1,0,0])),\n", + " dict(ai=1,aj=0,Ruc=np.array([-1,0,0])),\n", + " dict(ai=0,aj=2,Ruc=np.array([0,0,0])), # isotropic should be -82 meV\n", + " dict(ai=2,aj=0,Ruc=np.array([0,0,0])),\n", + " dict(ai=0,aj=2,Ruc=np.array([1,0,0])),\n", + " dict(ai=0,aj=2,Ruc=np.array([-1,0,0])),\n", + " dict(ai=2,aj=0,Ruc=np.array([1,0,0])),\n", + " dict(ai=2,aj=0,Ruc=np.array([-1,0,0])),\n", + " dict(ai=1,aj=2,Ruc=np.array([0,0,0])), # isotropic should be -82 meV\n", + " dict(ai=2,aj=1,Ruc=np.array([0,0,0])),\n", + " dict(ai=1,aj=2,Ruc=np.array([1,0,0])),\n", + " dict(ai=1,aj=2,Ruc=np.array([-1,0,0])),\n", + " dict(ai=2,aj=1,Ruc=np.array([1,0,0])),\n", + " dict(ai=2,aj=1,Ruc=np.array([-1,0,0])),\n", "# dict(ai=0,aj=2,Ruc=np.array([0,0,0])), # these should all be around -41.9 in the isotropic part\n", "# dict(ai=1,aj=2,Ruc=np.array([0,0,0])),\n", "# dict(ai=0,aj=2,Ruc=np.array([-1,0,0])),\n", @@ -364,7 +373,7 @@ "Number of magnetic entities being calculated: 4\n", "We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.\n", "The shape of the Hamiltonian and the Greens function is 84x84.\n", - "k loop: 100%|██████████| 400/400 [01:53<00:00, 3.52it/s]\n" + "k loop: 100%|██████████| 400/400 [01:54<00:00, 3.50it/s]\n" ] } ], @@ -479,6 +488,12 @@ " -5.49031203e-06]\n", "Symmetric-anisotropy: [-9.32966923e-01 -8.92579299e-04 -2.04258659e-06]\n", "\n", + "[4]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: -60.893309223093574\n", + "DMI: [-5.95741551e+00 7.27737654e+00 6.90431275e-04 9.74101032e-04\n", + " -5.49031203e-06]\n", + "Symmetric-anisotropy: [9.32966923e-01 8.92579299e-04 2.04258658e-06]\n", + "\n", "[3]Fe(2) [4]Fe(2) [1 0 0] d [Ang] Not yet.\n", "Isotropic: -5.18321908763579\n", "DMI: [ 3.13107649e-01 -2.86575057e+00 -3.96167335e-03 -1.29957868e-03\n", @@ -491,49 +506,89 @@ " -6.09018501e-04]\n", "Symmetric-anisotropy: [ 5.95948398e-01 3.07302224e-04 -7.07077562e-06]\n", "\n", - "[3]Fe(2) [4]Fe(2) [2 0 0] d [Ang] Not yet.\n", - "Isotropic: -3.290535933866349\n", - "DMI: [ 2.12190409e+00 -4.16307119e+00 5.24798967e-03 -1.55868089e-03\n", - " 4.49868372e-04]\n", - "Symmetric-anisotropy: [-3.93840231e-01 -4.19909524e-04 5.49156799e-06]\n", + "[4]Fe(2) [3]Fe(2) [1 0 0] d [Ang] Not yet.\n", + "Isotropic: -5.1832190876357895\n", + "DMI: [ 3.13107649e-01 -2.86575057e+00 -3.96167335e-03 -5.67695971e-04\n", + " 6.62948167e-04]\n", + "Symmetric-anisotropy: [-7.54607469e-01 3.65941357e-04 -6.25389009e-06]\n", + "\n", + "[4]Fe(2) [3]Fe(2) [-1 0 0] d [Ang] Not yet.\n", + "Isotropic: -2.7142498730523856\n", + "DMI: [-2.19746937e+00 2.29055415e+00 2.34394278e-03 8.92149814e-04\n", + " -6.09018501e-04]\n", + "Symmetric-anisotropy: [-5.95948398e-01 -3.07302224e-04 7.07077562e-06]\n", + "\n", + "[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: -60.55651225519789\n", + "DMI: [-0.34565796 0.65919757 0.07106945 -6.23149871 -0.0424978 ]\n", + "Symmetric-anisotropy: [ 3.78506176e+00 -6.13838308e+00 3.59037036e-03]\n", + "\n", + "[5]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: -60.55651225519789\n", + "DMI: [-0.34565796 0.65919757 0.07106945 6.04526746 -0.0424978 ]\n", + "Symmetric-anisotropy: [-3.78506176e+00 6.13838308e+00 -3.59037036e-03]\n", + "\n", + "[3]Fe(2) [5]Fe(2) [1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.195409515207066\n", + "DMI: [ 0.43339655 -0.0082926 -0.02449158 -4.29956631 0.11079992]\n", + "Symmetric-anisotropy: [-6.15061206 -4.30227417 -6.15177586]\n", + "\n", + "[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.6253295899433216\n", + "DMI: [-0.65822877 0.72396528 -0.031302 7.69961304 0.03239586]\n", + "Symmetric-anisotropy: [5.95251705 7.64859703 6.50501652]\n", + "\n", + "[5]Fe(2) [3]Fe(2) [1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.195409515207066\n", + "DMI: [ 0.43339655 -0.0082926 -0.02449158 4.30498203 0.11079992]\n", + "Symmetric-anisotropy: [6.15061206 4.30227417 6.15177586]\n", + "\n", + "[5]Fe(2) [3]Fe(2) [-1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.625329589943322\n", + "DMI: [-0.65822877 0.72396528 -0.031302 -7.59758103 0.03239586]\n", + "Symmetric-anisotropy: [-5.95251705 -7.64859703 -6.50501652]\n", + "\n", + "[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: -60.54974989595536\n", + "DMI: [-0.33638052 0.65239116 0.07106826 6.24185638 0.03636701]\n", + "Symmetric-anisotropy: [-3.79945963e+00 6.15244494e+00 3.58990840e-03]\n", "\n", - "[3]Fe(2) [4]Fe(2) [-2 0 0] d [Ang] Not yet.\n", - "Isotropic: 0.36104927970541484\n", - "DMI: [-1.73433129e+00 3.24015140e+00 -1.67151711e-02 1.50774707e-03\n", - " -3.81888434e-04]\n", - "Symmetric-anisotropy: [-4.01456660e-01 4.41728142e-04 -5.49298213e-06]\n", + "[5]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: -60.54974989595536\n", + "DMI: [-0.33638052 0.65239116 0.07106826 -6.06303351 0.03636701]\n", + "Symmetric-anisotropy: [ 3.79945963e+00 -6.15244494e+00 -3.58990840e-03]\n", "\n", - "[3]Fe(2) [4]Fe(2) [0 1 0] d [Ang] Not yet.\n", - "Isotropic: -6.050848788841619\n", - "DMI: [ 2.71918059 -2.22497613 0.11944113 0.46137281 -0.05630173]\n", - "Symmetric-anisotropy: [-9.91860606e-02 4.90168991e-01 -3.76510037e-06]\n", + "[4]Fe(2) [5]Fe(2) [1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.668796801519501\n", + "DMI: [-0.51933442 0.46514443 -0.02449076 -7.64463717 -0.034974 ]\n", + "Symmetric-anisotropy: [-5.98557452 -7.57606642 -6.151802 ]\n", "\n", - "[3]Fe(2) [4]Fe(2) [0 1 0] d [Ang] Not yet.\n", - "Isotropic: -6.050848788841619\n", - "DMI: [ 2.71918059 -2.22497613 0.11944113 0.46137281 -0.05630173]\n", - "Symmetric-anisotropy: [-9.91860606e-02 4.90168991e-01 -3.76510037e-06]\n", + "[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.123086646494101\n", + "DMI: [ 0.32693117 0.22187887 -0.03129943 4.24610256 -0.09833472]\n", + "Symmetric-anisotropy: [6.19414647 4.23019689 6.50504332]\n", "\n", - "[3]Fe(2) [4]Fe(2) [0 2 0] d [Ang] Not yet.\n", - "Isotropic: -3.385115971437811\n", - "DMI: [ 1.67027065 -3.94831528 -0.09122325 -0.2994356 0.0107686 ]\n", - "Symmetric-anisotropy: [ 9.94338930e-02 -3.17843711e-01 -6.52012411e-06]\n", + "[5]Fe(2) [4]Fe(2) [1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.668796801519501\n", + "DMI: [-0.51933442 0.46514443 -0.02449076 7.50749567 -0.034974 ]\n", + "Symmetric-anisotropy: [5.98557452 7.57606642 6.151802 ]\n", "\n", - "[3]Fe(2) [4]Fe(2) [ 0 -2 0] d [Ang] Not yet.\n", - "Isotropic: 0.23227520508458072\n", - "DMI: [-1.84174189 3.20778619 0.10906325 -0.3174087 -0.00622121]\n", - "Symmetric-anisotropy: [ 1.12117055e-01 -3.00009836e-01 5.96281491e-06]\n", + "[5]Fe(2) [4]Fe(2) [-1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.123086646494101\n", + "DMI: [ 0.32693117 0.22187887 -0.03129943 -4.21429122 -0.09833472]\n", + "Symmetric-anisotropy: [-6.19414647 -4.23019689 -6.50504332]\n", "\n", "================================================================================\n", "Runtime information: \n", - "Total runtime: 114.671509875\n", + "Total runtime: 115.376056542\n", "--------------------------------------------------------------------------------\n", - "Initial setup: 0.12404141699999993\n", - "Hamiltonian conversion and XC field extraction: 0.582 s\n", - "Pair and site datastructure creatrions: 0.011 s\n", - "k set cration and distribution: 0.022 s\n", - "Rotating XC potential: 0.218 s\n", - "Greens function inversion: 113.569 s\n", - "Calculate energies and magnetic components: 0.145 s\n" + "Initial setup: 0.12399554200000007\n", + "Hamiltonian conversion and XC field extraction: 0.636 s\n", + "Pair and site datastructure creatrions: 0.020 s\n", + "k set cration and distribution: 0.019 s\n", + "Rotating XC potential: 0.210 s\n", + "Greens function inversion: 114.239 s\n", + "Calculate energies and magnetic components: 0.128 s\n" ] } ], @@ -682,9 +737,3321 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 10, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "line": { + "color": "gray", + "width": 1 + }, + "meta": {}, + "mode": "lines", + "name": "Bonds", + "opacity": 1, + "type": "scatter", + "x": [ + 1.8955401056909067, + 1.7957744506988202, + 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