From 4c84a4830cb909abfd3898d5646539b91839598f Mon Sep 17 00:00:00 2001 From: Daniel Pozsar Date: Wed, 30 Oct 2024 11:46:18 +0100 Subject: [PATCH] changed orbital of [3]Fe(2) to [3]Fe(1) --- test.ipynb | 74 ++++++++++++++++++++++++++---------------------------- 1 file changed, 36 insertions(+), 38 deletions(-) diff --git a/test.ipynb b/test.ipynb index d5aefda..631ad08 100644 --- a/test.ipynb +++ b/test.ipynb @@ -9,7 +9,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "[Mac:48946] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/1050607616/sm_segment.Mac.501.3e9f0000.0 could be created.\n" + "[Mac:49329] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/2080112640/sm_segment.Mac.501.7bfc0000.0 could be created.\n" ] } ], @@ -65,9 +65,9 @@ "\n", "# human readable definition of magnetic entities\n", "magnetic_entities = [\n", + " dict(atom=3, l=1),\n", " dict(atom=4, l=2),\n", " dict(atom=5, l=2),\n", - " dict(atom=3, l=2),\n", " dict(\n", " atom=[3, 4],\n", " ),\n", @@ -363,7 +363,7 @@ "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 [01:51<00:00, 3.60it/s]\n" + "k loop: 100%|██████████| 400/400 [01:49<00:00, 3.66it/s]\n" ] } ], @@ -471,52 +471,50 @@ "--------------------------------------------------------------------------------\n", "Atom1 Atom2 [i j k] d [Ang]\n", "--------------------------------------------------------------------------------\n", + "[3]Fe(1) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: 0.31256833542768886\n", + "DMI: [-4.00319642e-04 -1.00423943e-08 1.85706239e-06]\n", + "Symmetric-anisotropy: [ 4.24145438e-03 2.35770543e-04 -3.57993385e-05 -2.24019677e-01\n", + " -2.83026923e-04]\n", + "\n", + "[4]Fe(2) [3]Fe(1) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: 0.31256833542768897\n", + "DMI: [ 4.00319642e-04 1.00423941e-08 -1.85706239e-06]\n", + "Symmetric-anisotropy: [ 4.24145438e-03 2.35770543e-04 -3.57993385e-05 -2.24019657e-01\n", + " -2.83026923e-04]\n", + "\n", + "[3]Fe(1) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n", + "Isotropic: 0.20897697273046295\n", + "DMI: [ 1.08176634e-02 -1.37291356e-02 9.39196896e-06]\n", + "Symmetric-anisotropy: [-0.00103105 0.00463734 -0.00175891 -0.15916928 0.00128314]\n", + "\n", "[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.\n", "Isotropic: -60.54974989595536\n", "DMI: [-3.79945963e+00 4.35043554e+00 3.58990840e-03]\n", "Symmetric-anisotropy: [-3.36380523e-01 6.52391161e-01 7.10682631e-02 4.74666547e+01\n", " 3.63670088e-02]\n", "\n", - "[5]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.\n", - "Isotropic: -60.54974989595536\n", - "DMI: [ 3.79945963e+00 -4.35043554e+00 -3.58990840e-03]\n", - "Symmetric-anisotropy: [-3.36380523e-01 6.52391161e-01 7.10682631e-02 3.87657836e+01\n", - " 3.63670088e-02]\n", - "\n", - "[4]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n", - "Isotropic: -60.893309223093574\n", - "DMI: [9.32966923e-01 6.31148875e-04 2.04258658e-06]\n", - "Symmetric-anisotropy: [-5.95741551e+00 7.27737654e+00 6.90431275e-04 4.72712896e+01\n", - " -5.49031203e-06]\n", - "\n", - "[5]Fe(2) [3]Fe(2) [0 0 0] d [Ang] Not yet.\n", - "Isotropic: -60.55651225519789\n", - "DMI: [-3.78506176e+00 4.34049230e+00 -3.59037036e-03]\n", - "Symmetric-anisotropy: [-3.45657964e-01 6.59197575e-01 7.10694456e-02 4.73389872e+01\n", - " -4.24978017e-02]\n", - "\n", - "[4]Fe(2) [3]Fe(2) [-1 0 0] d [Ang] Not yet.\n", - "Isotropic: -2.7142498730523856\n", - "DMI: [-5.95948398e-01 -2.17295487e-04 7.07077562e-06]\n", - "Symmetric-anisotropy: [-2.19746937e+00 2.29055415e+00 2.34394278e-03 3.47374083e+00\n", - " -6.09018501e-04]\n", + "[3]Fe(1) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n", + "Isotropic: 0.054603794088440474\n", + "DMI: [0.03352612 0.02108598 0.04318646]\n", + "Symmetric-anisotropy: [ 0.0022171 0.00429687 0.00010734 -0.01881069 -0.00044024]\n", "\n", - "[5]Fe(2) [3]Fe(2) [-1 0 0] d [Ang] Not yet.\n", - "Isotropic: -6.625329589943322\n", - "DMI: [-5.95251705 -5.40837483 -6.50501652]\n", - "Symmetric-anisotropy: [-0.65822877 0.72396528 -0.031302 -0.22204756 0.03239586]\n", + "[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.\n", + "Isotropic: -6.123086646494101\n", + "DMI: [6.19414647 2.99120091 6.50504332]\n", + "Symmetric-anisotropy: [ 0.32693117 0.22187887 -0.03129943 7.10094875 -0.09833472]\n", "\n", "================================================================================\n", "Runtime information: \n", - "Total runtime: 112.01323325000001\n", + "Total runtime: 110.271395291\n", "--------------------------------------------------------------------------------\n", - "Initial setup: 0.1183263750000001\n", - "Hamiltonian conversion and XC field extraction: 0.558 s\n", - "Pair and site datastructure creatrions: 0.013 s\n", - "k set cration and distribution: 0.016 s\n", - "Rotating XC potential: 0.217 s\n", - "Greens function inversion: 111.009 s\n", - "Calculate energies and magnetic components: 0.082 s\n" + "Initial setup: 0.20455537499999998\n", + "Hamiltonian conversion and XC field extraction: 0.579 s\n", + "Pair and site datastructure creatrions: 0.014 s\n", + "k set cration and distribution: 0.021 s\n", + "Rotating XC potential: 0.218 s\n", + "Greens function inversion: 109.165 s\n", + "Calculate energies and magnetic components: 0.070 s\n" ] } ],