{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# FM/I/FM Magnetic Tunnel Junction\n", "\n", "In this example, we demonstrate transport calculations for a ferromagnetic/insulator/ferromagnetic (FM/I/FM) magnetic tunnel junction (MTJ), where an insulating (I) barrier is sandwiched between two semi-infinite ferromagnetic (FM) electrodes. This example reproduces the results from Phys. Rev. B 81, 054437 (2010).\n", "\n", "## Import Necessary Libraries" ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "import matplotlib.pyplot as plt\n", "import numpy as np\n", "import junpy as jp\n", "from junpy.factory import stack\n", "%config InlineBackend.figure_format = 'svg'\n", "%config InlineBackend.rc = {'font.size': 12}" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Build Device\n", "\n", "In this device, the chemical potentials (`uL` and `uR`) and spin angles (`sL` and `sR`) of the left and right FM regions are adjustable. The onsite energy of the non-magnetic insulator is set to `5.4`, with the number of sites defined as `NB=5`. A linear potential drop, `np.arange(NB)*dV`, is applied across the insulator. To simulate the properties of a 3D solid, translation symmetry along the $x$ and $y$ directions is enabled." ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "def build_device(uL=0, uR=0, sL=0, sR=0, NB=5):\n", "\n", " # energy parameters\n", " eL = ( 1.2, 2.0) # [eV] onsite energy of the left lead\n", " eB = ( 5.4, 5.4) # [eV] onsite energy of the insulator\n", " eR = ( 1.2, 2.0) # [eV] onsite energy of the right lead\n", " t = (-0.4,-0.4) # [eV] hopping energy in all regions\n", "\n", " # potential drop in the barrier\n", " dV = (uR-uL)/(NB-1)\n", "\n", " # define the two-probe device\n", " builder = stack.TwoProbeDeviceBuilder()\n", " builder.L.set(chemicalPotential=uL, temperature=0)\n", " builder.L.add(eL, t, nsites=1, spin=sL, bias=uL)\n", " builder.C.add(eL, t, nsites=1, spin=sL, bias=uL)\n", " builder.C.add(eB, t, nsites=NB, spin=0, bias=np.arange(NB)*dV)\n", " builder.C.add(eR, t, nsites=1, spin=sR, bias=uR)\n", " builder.R.add(eR, t, nsites=1, spin=sR, bias=uR)\n", " builder.R.set(chemicalPotential=uR, temperature=0)\n", "\n", " # define coupling between layers\n", " builder.set_layer_coupling(all=t)\n", "\n", " # define translation symmetry\n", " builder.set_translationSymmetry(x=True, y=True)\n", "\n", " # create device\n", " return builder.create_device()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Calculate Bias-Dependent Interfacial Spin Current\n", "\n", "We define a function to create and return a bias-dependent `jp.SpinCurrent` calculation. In this setup, the spin angle of the left FM material is fixed to `np.pi/2`." ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [], "source": [ "def build_calculation_of_bias(bias):\n", " calcr = jp.SpinCurrent(\n", " device=build_device(uR=bias, sL=np.pi/2, NB=5),\n", " kpoints=jp.SymmetryKspaceSampling((15,15,1)),\n", " nonequilibriumEnergies=jp.BiasWindow(interval=0.01),\n", " equilibriumEnergies=dict(\n", " circlePoints=30,\n", " lowestEnergy=-30))\n", " return calcr" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Since there are multiple biases to calculate, the `jp.BiasBatchRunner` class is used to perform batch calculations efficiently. The bias is applied over the range from `-0.6` to `0.6`." ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "tags": [ "hide-output" ] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "<<< Batch 1/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:16:46)\n", " Device information\n", " bias (mu2-mu1)--------------------------: -0.6\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: -0.6\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.2463e-02j, -3.0018e-01+7.2463e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: -0.3\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [-6.0000e-01, 0.0000e+00]\n", " number----------------------------------: 61\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.073545)\n", " --> 10.0% finished (Elapsed time: 0:00:00.056572)\n", " --> 15.0% finished (Elapsed time: 0:00:00.050513)\n", " --> 20.0% finished (Elapsed time: 0:00:00.045733)\n", " --> 25.0% finished (Elapsed time: 0:00:00.046390)\n", " --> 30.0% finished (Elapsed time: 0:00:00.052302)\n", " --> 35.0% finished (Elapsed time: 0:00:00.051258)\n", " --> 40.0% finished (Elapsed time: 0:00:00.046319)\n", " --> 45.0% finished (Elapsed time: 0:00:00.053812)\n", " --> 50.0% finished (Elapsed time: 0:00:00.064694)\n", " --> 55.0% finished (Elapsed time: 0:00:00.066320)\n", " --> 60.0% finished (Elapsed time: 0:00:00.067863)\n", " --> 65.0% finished (Elapsed time: 0:00:00.047996)\n", " --> 70.0% finished (Elapsed time: 0:00:00.059924)\n", " --> 75.0% finished (Elapsed time: 0:00:00.049994)\n", " --> 80.0% finished (Elapsed time: 0:00:00.043351)\n", " --> 85.0% finished (Elapsed time: 0:00:00.042161)\n", " --> 90.0% finished (Elapsed time: 0:00:00.049719)\n", " --> 95.0% finished (Elapsed time: 0:00:00.054574)\n", " --> 100.0% finished (Elapsed time: 0:00:00.051374)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000019)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000064)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.139040)\n", " --> 10.0% finished (Elapsed time: 0:00:00.111970)\n", " --> 15.0% finished (Elapsed time: 0:00:00.102004)\n", " --> 20.0% finished (Elapsed time: 0:00:00.093567)\n", " --> 25.0% finished (Elapsed time: 0:00:00.098917)\n", " --> 30.1% finished (Elapsed time: 0:00:00.110819)\n", " --> 35.1% finished (Elapsed time: 0:00:00.098232)\n", " --> 40.1% finished (Elapsed time: 0:00:00.090666)\n", " --> 45.1% finished (Elapsed time: 0:00:00.097299)\n", " --> 50.1% finished (Elapsed time: 0:00:00.100366)\n", " --> 55.1% finished (Elapsed time: 0:00:00.086257)\n", " --> 60.1% finished (Elapsed time: 0:00:00.096399)\n", " --> 65.1% finished (Elapsed time: 0:00:00.095956)\n", " --> 70.1% finished (Elapsed time: 0:00:00.170266)\n", " --> 75.1% finished (Elapsed time: 0:00:00.111143)\n", " --> 80.1% finished (Elapsed time: 0:00:00.092466)\n", " --> 85.1% finished (Elapsed time: 0:00:00.097118)\n", " --> 90.1% finished (Elapsed time: 0:00:00.096500)\n", " --> 95.0% finished (Elapsed time: 0:00:00.095736)\n", " --> 100.0% finished (Elapsed time: 0:00:00.091291)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000010)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000076)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 -2.513124e-12 -1.694950e-12 1.061590e-12 6.415641e-13\n", " 1.000000e+00 -5.357303e-20 -2.222565e-20 1.331533e-19 1.111690e-19\n", " 2.000000e+00 2.887581e-21 4.169859e-22 5.441176e-23 1.124787e-19\n", " 3.000000e+00 -6.603126e-20 -1.062249e-24 -1.932040e-24 -1.979048e-20\n", " 4.000000e+00 1.232773e-20 2.100263e-26 -1.716561e-26 2.451146e-20\n", " 5.000000e+00 -1.430997e-19 0.000000e+00 0.000000e+00 -2.154602e-20\n", " 6.000000e+00 2.513124e-12 1.694950e-12 -1.061590e-12 -6.415643e-13\n", "Calculation of spin current finished (2024-08-16 14:16:49)\n", "Elapsed time----------------------------: 0:00:03.213149\n", "\n", "\n", "<<< Batch 2/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:16:49)\n", " Device information\n", " bias (mu2-mu1)--------------------------: -0.5\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: -0.5\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.2585e-02j, -2.5018e-01+7.2585e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: -0.25\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [-5.0000e-01, 0.0000e+00]\n", " number----------------------------------: 51\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.060440)\n", " --> 10.0% finished (Elapsed time: 0:00:00.053719)\n", " --> 15.0% finished (Elapsed time: 0:00:00.054141)\n", " --> 20.0% finished (Elapsed time: 0:00:00.056942)\n", " --> 25.0% finished (Elapsed time: 0:00:00.058254)\n", " --> 30.0% finished (Elapsed time: 0:00:00.062642)\n", " --> 35.0% finished (Elapsed time: 0:00:00.065399)\n", " --> 40.0% finished (Elapsed time: 0:00:00.045022)\n", " --> 45.0% finished (Elapsed time: 0:00:00.047839)\n", " --> 50.0% finished (Elapsed time: 0:00:00.044804)\n", " --> 55.0% finished (Elapsed time: 0:00:00.043098)\n", " --> 60.0% finished (Elapsed time: 0:00:00.045392)\n", " --> 65.0% finished (Elapsed time: 0:00:00.048259)\n", " --> 70.0% finished (Elapsed time: 0:00:00.130232)\n", " --> 75.0% finished (Elapsed time: 0:00:00.046806)\n", " --> 80.0% finished (Elapsed time: 0:00:00.051507)\n", " --> 85.0% finished (Elapsed time: 0:00:00.052423)\n", " --> 90.0% finished (Elapsed time: 0:00:00.060242)\n", " --> 95.0% finished (Elapsed time: 0:00:00.045367)\n", " --> 100.0% finished (Elapsed time: 0:00:00.047293)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000011)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000047)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.106831)\n", " --> 10.0% finished (Elapsed time: 0:00:00.096625)\n", " --> 15.0% finished (Elapsed time: 0:00:00.093500)\n", " --> 20.0% finished (Elapsed time: 0:00:00.080962)\n", " --> 25.1% finished (Elapsed time: 0:00:00.094904)\n", " --> 30.1% finished (Elapsed time: 0:00:00.087379)\n", " --> 35.1% finished (Elapsed time: 0:00:00.094259)\n", " --> 40.1% finished (Elapsed time: 0:00:00.073833)\n", " --> 45.1% finished (Elapsed time: 0:00:00.086853)\n", " --> 50.1% finished (Elapsed time: 0:00:00.111686)\n", " --> 55.1% finished (Elapsed time: 0:00:00.087632)\n", " --> 60.1% finished (Elapsed time: 0:00:00.078434)\n", " --> 65.1% finished (Elapsed time: 0:00:00.097678)\n", " --> 70.2% finished (Elapsed time: 0:00:00.089406)\n", " --> 75.2% finished (Elapsed time: 0:00:00.080864)\n", " --> 80.2% finished (Elapsed time: 0:00:00.074017)\n", " --> 85.1% finished (Elapsed time: 0:00:00.085448)\n", " --> 90.1% finished (Elapsed time: 0:00:00.090590)\n", " --> 95.0% finished (Elapsed time: 0:00:00.072054)\n", " --> 100.0% finished (Elapsed time: 0:00:00.075507)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000009)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000038)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 -2.183100e-12 -1.344848e-12 8.889235e-13 3.102726e-13\n", " 1.000000e+00 -8.438477e-20 1.142858e-20 -5.007853e-20 -1.437316e-19\n", " 2.000000e+00 -1.927671e-20 1.782316e-22 -3.512486e-22 5.309507e-20\n", " 3.000000e+00 1.457840e-20 2.803851e-24 2.831720e-24 -7.465170e-20\n", " 4.000000e+00 3.608394e-20 1.777146e-26 -7.795208e-26 -4.929949e-20\n", " 5.000000e+00 -6.981907e-20 4.038968e-28 -5.048710e-28 2.740244e-20\n", " 6.000000e+00 2.183101e-12 1.344848e-12 -8.889235e-13 -3.102725e-13\n", "Calculation of spin current finished (2024-08-16 14:16:52)\n", "Elapsed time----------------------------: 0:00:02.912608\n", "\n", "\n", "<<< Batch 3/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:16:52)\n", " Device information\n", " bias (mu2-mu1)--------------------------: -0.4\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: -0.4\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.2707e-02j, -2.0018e-01+7.2707e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: -0.2\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [-4.0000e-01, 0.0000e+00]\n", " number----------------------------------: 41\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.183850)\n", " --> 10.0% finished (Elapsed time: 0:00:00.084018)\n", " --> 15.0% finished (Elapsed time: 0:00:00.054868)\n", " --> 20.0% finished (Elapsed time: 0:00:00.064799)\n", " --> 25.0% finished (Elapsed time: 0:00:00.050777)\n", " --> 30.0% finished (Elapsed time: 0:00:00.045136)\n", " --> 35.0% finished (Elapsed time: 0:00:00.044822)\n", " --> 40.0% finished (Elapsed time: 0:00:00.040886)\n", " --> 45.0% finished (Elapsed time: 0:00:00.048756)\n", " --> 50.0% finished (Elapsed time: 0:00:00.046987)\n", " --> 55.0% finished (Elapsed time: 0:00:00.085844)\n", " --> 60.0% finished (Elapsed time: 0:00:00.051258)\n", " --> 65.0% finished (Elapsed time: 0:00:00.050234)\n", " --> 70.0% finished (Elapsed time: 0:00:00.040529)\n", " --> 75.0% finished (Elapsed time: 0:00:00.048220)\n", " --> 80.0% finished (Elapsed time: 0:00:00.045060)\n", " --> 85.0% finished (Elapsed time: 0:00:00.044310)\n", " --> 90.0% finished (Elapsed time: 0:00:00.043973)\n", " --> 95.0% finished (Elapsed time: 0:00:00.044022)\n", " --> 100.0% finished (Elapsed time: 0:00:00.045643)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000007)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000040)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.081162)\n", " --> 10.0% finished (Elapsed time: 0:00:00.078072)\n", " --> 15.0% finished (Elapsed time: 0:00:00.074339)\n", " --> 20.1% finished (Elapsed time: 0:00:00.066204)\n", " --> 25.1% finished (Elapsed time: 0:00:00.068646)\n", " --> 30.1% finished (Elapsed time: 0:00:00.072133)\n", " --> 35.1% finished (Elapsed time: 0:00:00.067578)\n", " --> 40.1% finished (Elapsed time: 0:00:00.063112)\n", " --> 45.1% finished (Elapsed time: 0:00:00.072436)\n", " --> 50.1% finished (Elapsed time: 0:00:00.071892)\n", " --> 55.1% finished (Elapsed time: 0:00:00.061401)\n", " --> 60.2% finished (Elapsed time: 0:00:00.063079)\n", " --> 65.2% finished (Elapsed time: 0:00:00.080330)\n", " --> 70.2% finished (Elapsed time: 0:00:00.068734)\n", " --> 75.2% finished (Elapsed time: 0:00:00.060021)\n", " --> 80.2% finished (Elapsed time: 0:00:00.058013)\n", " --> 85.2% finished (Elapsed time: 0:00:00.057072)\n", " --> 90.1% finished (Elapsed time: 0:00:00.073973)\n", " --> 95.1% finished (Elapsed time: 0:00:00.058885)\n", " --> 100.0% finished (Elapsed time: 0:00:00.057234)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000035)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000119)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 -1.814547e-12 -9.883695e-13 7.205824e-13 8.256437e-14\n", " 1.000000e+00 -1.217078e-20 5.917087e-20 -3.492170e-20 -3.381722e-21\n", " 2.000000e+00 -1.145862e-19 -1.342129e-22 -2.697049e-22 3.473442e-20\n", " 3.000000e+00 2.194554e-20 5.066885e-24 -3.958390e-24 2.233574e-20\n", " 4.000000e+00 3.714129e-20 -1.211690e-26 -3.826922e-26 8.171925e-21\n", " 5.000000e+00 -1.094413e-19 2.019484e-28 -2.019484e-28 -7.530165e-20\n", " 6.000000e+00 1.814547e-12 9.883694e-13 -7.205823e-13 -8.256435e-14\n", "Calculation of spin current finished (2024-08-16 14:16:55)\n", "Elapsed time----------------------------: 0:00:02.550405\n", "\n", "\n", "<<< Batch 4/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:16:55)\n", " Device information\n", " bias (mu2-mu1)--------------------------: -0.3\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: -0.3\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.2829e-02j, -1.5018e-01+7.2829e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: -0.15\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [-3.0000e-01, 0.0000e+00]\n", " number----------------------------------: 31\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.056669)\n", " --> 10.0% finished (Elapsed time: 0:00:00.057804)\n", " --> 15.0% finished (Elapsed time: 0:00:00.053628)\n", " --> 20.0% finished (Elapsed time: 0:00:00.051576)\n", " --> 25.0% finished (Elapsed time: 0:00:00.055557)\n", " --> 30.0% finished (Elapsed time: 0:00:00.057364)\n", " --> 35.0% finished (Elapsed time: 0:00:00.055088)\n", " --> 40.0% finished (Elapsed time: 0:00:00.066866)\n", " --> 45.0% finished (Elapsed time: 0:00:00.054407)\n", " --> 50.0% finished (Elapsed time: 0:00:00.053190)\n", " --> 55.0% finished (Elapsed time: 0:00:00.071511)\n", " --> 60.0% finished (Elapsed time: 0:00:00.058651)\n", " --> 65.0% finished (Elapsed time: 0:00:00.050242)\n", " --> 70.0% finished (Elapsed time: 0:00:00.045587)\n", " --> 75.0% finished (Elapsed time: 0:00:00.056254)\n", " --> 80.0% finished (Elapsed time: 0:00:00.042674)\n", " --> 85.0% finished (Elapsed time: 0:00:00.043059)\n", " --> 90.0% finished (Elapsed time: 0:00:00.043435)\n", " --> 95.0% finished (Elapsed time: 0:00:00.042440)\n", " --> 100.0% finished (Elapsed time: 0:00:00.041442)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000023)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000078)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.073413)\n", " --> 10.0% finished (Elapsed time: 0:00:00.056240)\n", " --> 15.1% finished (Elapsed time: 0:00:00.067733)\n", " --> 20.1% finished (Elapsed time: 0:00:00.047248)\n", " --> 25.1% finished (Elapsed time: 0:00:00.056291)\n", " --> 30.1% finished (Elapsed time: 0:00:00.065979)\n", " --> 35.1% finished (Elapsed time: 0:00:00.055214)\n", " --> 40.1% finished (Elapsed time: 0:00:00.143709)\n", " --> 45.2% finished (Elapsed time: 0:00:00.058686)\n", " --> 50.2% finished (Elapsed time: 0:00:00.053602)\n", " --> 55.2% finished (Elapsed time: 0:00:00.064248)\n", " --> 60.2% finished (Elapsed time: 0:00:00.063469)\n", " --> 65.2% finished (Elapsed time: 0:00:00.061560)\n", " --> 70.3% finished (Elapsed time: 0:00:00.053222)\n", " --> 75.3% finished (Elapsed time: 0:00:00.043798)\n", " --> 80.3% finished (Elapsed time: 0:00:00.046063)\n", " --> 85.2% finished (Elapsed time: 0:00:00.058652)\n", " --> 90.1% finished (Elapsed time: 0:00:00.049246)\n", " --> 95.1% finished (Elapsed time: 0:00:00.056731)\n", " --> 100.0% finished (Elapsed time: 0:00:00.048736)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000041)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000090)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 -1.399090e-12 -6.488006e-13 5.670127e-13 -4.374049e-14\n", " 1.000000e+00 -6.247855e-20 -1.590725e-20 2.856995e-20 3.040669e-20\n", " 2.000000e+00 5.253509e-20 6.010198e-22 -2.205404e-22 -6.612449e-20\n", " 3.000000e+00 5.304147e-20 8.096111e-25 -4.014835e-24 5.621373e-21\n", " 4.000000e+00 -8.878704e-20 -6.169523e-26 8.178910e-27 3.925589e-20\n", " 5.000000e+00 7.377281e-20 3.029226e-28 -2.019484e-28 1.042385e-21\n", " 6.000000e+00 1.399090e-12 6.488006e-13 -5.670127e-13 4.374048e-14\n", "Calculation of spin current finished (2024-08-16 14:16:57)\n", "Elapsed time----------------------------: 0:00:02.311114\n", "\n", "\n", "<<< Batch 5/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:16:57)\n", " Device information\n", " bias (mu2-mu1)--------------------------: -0.2\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: -0.2\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.2951e-02j, -1.0018e-01+7.2951e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: -0.1\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [-2.0000e-01, 0.0000e+00]\n", " number----------------------------------: 21\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.068708)\n", " --> 10.0% finished (Elapsed time: 0:00:00.054019)\n", " --> 15.0% finished (Elapsed time: 0:00:00.051728)\n", " --> 20.0% finished (Elapsed time: 0:00:00.053445)\n", " --> 25.0% finished (Elapsed time: 0:00:00.054288)\n", " --> 30.0% finished (Elapsed time: 0:00:00.057695)\n", " --> 35.0% finished (Elapsed time: 0:00:00.045448)\n", " --> 40.0% finished (Elapsed time: 0:00:00.058122)\n", " --> 45.0% finished (Elapsed time: 0:00:00.047430)\n", " --> 50.0% finished (Elapsed time: 0:00:00.043436)\n", " --> 55.0% finished (Elapsed time: 0:00:00.043039)\n", " --> 60.0% finished (Elapsed time: 0:00:00.063539)\n", " --> 65.0% finished (Elapsed time: 0:00:00.056788)\n", " --> 70.0% finished (Elapsed time: 0:00:00.046326)\n", " --> 75.0% finished (Elapsed time: 0:00:00.053577)\n", " --> 80.0% finished (Elapsed time: 0:00:00.053454)\n", " --> 85.0% finished (Elapsed time: 0:00:00.044156)\n", " --> 90.0% finished (Elapsed time: 0:00:00.043739)\n", " --> 95.0% finished (Elapsed time: 0:00:00.047853)\n", " --> 100.0% finished (Elapsed time: 0:00:00.051636)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000007)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000049)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.046738)\n", " --> 10.1% finished (Elapsed time: 0:00:00.042934)\n", " --> 15.1% finished (Elapsed time: 0:00:00.040039)\n", " --> 20.1% finished (Elapsed time: 0:00:00.035080)\n", " --> 25.1% finished (Elapsed time: 0:00:00.038382)\n", " --> 30.2% finished (Elapsed time: 0:00:00.044479)\n", " --> 35.2% finished (Elapsed time: 0:00:00.038040)\n", " --> 40.2% finished (Elapsed time: 0:00:00.034262)\n", " --> 45.2% finished (Elapsed time: 0:00:00.037822)\n", " --> 50.3% finished (Elapsed time: 0:00:00.039233)\n", " --> 55.3% finished (Elapsed time: 0:00:00.031990)\n", " --> 60.3% finished (Elapsed time: 0:00:00.038247)\n", " --> 65.3% finished (Elapsed time: 0:00:00.114337)\n", " --> 70.4% finished (Elapsed time: 0:00:00.038411)\n", " --> 75.4% finished (Elapsed time: 0:00:00.034156)\n", " --> 80.4% finished (Elapsed time: 0:00:00.034726)\n", " --> 85.3% finished (Elapsed time: 0:00:00.033954)\n", " --> 90.2% finished (Elapsed time: 0:00:00.036368)\n", " --> 95.1% finished (Elapsed time: 0:00:00.033168)\n", " --> 100.0% finished (Elapsed time: 0:00:00.049380)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000011)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000245)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 -9.449093e-13 -3.626318e-13 4.346190e-13 -9.412239e-14\n", " 1.000000e+00 -6.437143e-20 9.814692e-20 5.324176e-21 -3.035175e-19\n", " 2.000000e+00 4.850027e-20 -6.084745e-23 3.166993e-22 3.179656e-20\n", " 3.000000e+00 -6.926002e-22 6.889974e-25 -2.043970e-24 -6.655296e-20\n", " 4.000000e+00 -3.334906e-20 2.332504e-26 -1.019839e-26 9.932090e-20\n", " 5.000000e+00 1.003669e-19 0.000000e+00 0.000000e+00 -1.623960e-19\n", " 6.000000e+00 9.449092e-13 3.626317e-13 -4.346190e-13 9.412279e-14\n", "Calculation of spin current finished (2024-08-16 14:16:59)\n", "Elapsed time----------------------------: 0:00:01.910603\n", "\n", "\n", "<<< Batch 6/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:16:59)\n", " Device information\n", " bias (mu2-mu1)--------------------------: -0.10000000000000003\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: -0.10000000000000003\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3073e-02j, -5.0178e-02+7.3073e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: -0.05000000000000002\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [-1.0000e-01, -2.7756e-17]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.093403)\n", " --> 10.0% finished (Elapsed time: 0:00:00.055372)\n", " --> 15.0% finished (Elapsed time: 0:00:00.054863)\n", " --> 20.0% finished (Elapsed time: 0:00:00.053773)\n", " --> 25.0% finished (Elapsed time: 0:00:00.056375)\n", " --> 30.0% finished (Elapsed time: 0:00:00.052663)\n", " --> 35.0% finished (Elapsed time: 0:00:00.055152)\n", " --> 40.0% finished (Elapsed time: 0:00:00.051743)\n", " --> 45.0% finished (Elapsed time: 0:00:00.052524)\n", " --> 50.0% finished (Elapsed time: 0:00:00.052325)\n", " --> 55.0% finished (Elapsed time: 0:00:00.065479)\n", " --> 60.0% finished (Elapsed time: 0:00:00.054223)\n", " --> 65.0% finished (Elapsed time: 0:00:00.052396)\n", " --> 70.0% finished (Elapsed time: 0:00:00.060586)\n", " --> 75.0% finished (Elapsed time: 0:00:00.043734)\n", " --> 80.0% finished (Elapsed time: 0:00:00.041242)\n", " --> 85.0% finished (Elapsed time: 0:00:00.044740)\n", " --> 90.0% finished (Elapsed time: 0:00:00.051112)\n", " --> 95.0% finished (Elapsed time: 0:00:00.044484)\n", " --> 100.0% finished (Elapsed time: 0:00:00.041443)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000008)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000172)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.025500)\n", " --> 10.1% finished (Elapsed time: 0:00:00.025156)\n", " --> 15.2% finished (Elapsed time: 0:00:00.021129)\n", " --> 20.2% finished (Elapsed time: 0:00:00.021038)\n", " --> 25.3% finished (Elapsed time: 0:00:00.024214)\n", " --> 30.3% finished (Elapsed time: 0:00:00.027272)\n", " --> 35.4% finished (Elapsed time: 0:00:00.023957)\n", " --> 40.4% finished (Elapsed time: 0:00:00.040093)\n", " --> 45.5% finished (Elapsed time: 0:00:00.024047)\n", " --> 50.5% finished (Elapsed time: 0:00:00.022791)\n", " --> 55.6% finished (Elapsed time: 0:00:00.024327)\n", " --> 60.6% finished (Elapsed time: 0:00:00.021722)\n", " --> 65.7% finished (Elapsed time: 0:00:00.020622)\n", " --> 70.7% finished (Elapsed time: 0:00:00.020888)\n", " --> 75.8% finished (Elapsed time: 0:00:00.020084)\n", " --> 80.8% finished (Elapsed time: 0:00:00.020576)\n", " --> 85.6% finished (Elapsed time: 0:00:00.019828)\n", " --> 90.4% finished (Elapsed time: 0:00:00.019359)\n", " --> 95.2% finished (Elapsed time: 0:00:00.031116)\n", " --> 100.0% finished (Elapsed time: 0:00:00.020457)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000011)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000154)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 -4.885728e-13 -1.459852e-13 3.440551e-13 -7.593856e-14\n", " 1.000000e+00 -9.129794e-20 -3.578327e-20 4.764134e-20 9.489017e-20\n", " 2.000000e+00 8.366025e-20 -6.951503e-22 -5.510300e-22 6.303013e-20\n", " 3.000000e+00 3.234143e-20 -3.586200e-24 4.078853e-25 -2.646744e-20\n", " 4.000000e+00 7.501790e-21 -2.170945e-27 4.316647e-26 -7.919541e-20\n", " 5.000000e+00 -1.696179e-19 -7.573065e-29 7.573065e-28 1.919076e-20\n", " 6.000000e+00 4.885730e-13 1.459852e-13 -3.440551e-13 7.593849e-14\n", "Calculation of spin current finished (2024-08-16 14:17:01)\n", "Elapsed time----------------------------: 0:00:01.577957\n", "\n", "\n", "<<< Batch 7/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:17:01)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.0\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.0\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3195e-02j, -1.7859e-04+7.3195e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.0\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 0.0000e+00]\n", " number----------------------------------: 1\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.058945)\n", " --> 10.0% finished (Elapsed time: 0:00:00.054911)\n", " --> 15.0% finished (Elapsed time: 0:00:00.054810)\n", " --> 20.0% finished (Elapsed time: 0:00:00.076461)\n", " --> 25.0% finished (Elapsed time: 0:00:00.065547)\n", " --> 30.0% finished (Elapsed time: 0:00:00.054057)\n", " --> 35.0% finished (Elapsed time: 0:00:00.056183)\n", " --> 40.0% finished (Elapsed time: 0:00:00.052324)\n", " --> 45.0% finished (Elapsed time: 0:00:00.052870)\n", " --> 50.0% finished (Elapsed time: 0:00:00.050453)\n", " --> 55.0% finished (Elapsed time: 0:00:00.054939)\n", " --> 60.0% finished (Elapsed time: 0:00:00.054325)\n", " --> 65.0% finished (Elapsed time: 0:00:00.053880)\n", " --> 70.0% finished (Elapsed time: 0:00:00.074287)\n", " --> 75.0% finished (Elapsed time: 0:00:00.053449)\n", " --> 80.0% finished (Elapsed time: 0:00:00.045836)\n", " --> 85.0% finished (Elapsed time: 0:00:00.045592)\n", " --> 90.0% finished (Elapsed time: 0:00:00.047572)\n", " --> 95.0% finished (Elapsed time: 0:00:00.046940)\n", " --> 100.0% finished (Elapsed time: 0:00:00.043069)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000007)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000122)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.6% finished (Elapsed time: 0:00:00.002526)\n", " --> 11.1% finished (Elapsed time: 0:00:00.003720)\n", " --> 16.7% finished (Elapsed time: 0:00:00.003196)\n", " --> 22.2% finished (Elapsed time: 0:00:00.002898)\n", " --> 27.8% finished (Elapsed time: 0:00:00.003238)\n", " --> 33.3% finished (Elapsed time: 0:00:00.002993)\n", " --> 38.9% finished (Elapsed time: 0:00:00.003700)\n", " --> 44.4% finished (Elapsed time: 0:00:00.003047)\n", " --> 50.0% finished (Elapsed time: 0:00:00.003090)\n", " --> 55.6% finished (Elapsed time: 0:00:00.002730)\n", " --> 61.1% finished (Elapsed time: 0:00:00.003067)\n", " --> 66.7% finished (Elapsed time: 0:00:00.002881)\n", " --> 72.2% finished (Elapsed time: 0:00:00.003169)\n", " --> 77.8% finished (Elapsed time: 0:00:00.003039)\n", " --> 83.3% finished (Elapsed time: 0:00:00.003302)\n", " --> 88.9% finished (Elapsed time: 0:00:00.002624)\n", " --> 91.7% finished (Elapsed time: 0:00:00.001680)\n", " --> 94.4% finished (Elapsed time: 0:00:00.001437)\n", " --> 97.2% finished (Elapsed time: 0:00:00.001474)\n", " --> 100.0% finished (Elapsed time: 0:00:00.001861)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000010)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000051)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 6.506358e-20 1.166044e-20 3.213901e-13 4.938513e-20\n", " 1.000000e+00 -4.214243e-20 -1.218096e-20 1.177026e-19 -7.968641e-20\n", " 2.000000e+00 3.002677e-20 5.153259e-22 8.813088e-23 4.630523e-20\n", " 3.000000e+00 -6.067230e-20 5.222641e-24 -1.296701e-23 -3.462583e-20\n", " 4.000000e+00 -6.622437e-20 -3.159230e-26 -5.200171e-27 -1.372761e-20\n", " 5.000000e+00 1.454442e-19 4.291403e-28 -3.029226e-28 1.073811e-19\n", " 6.000000e+00 -7.149544e-20 7.888609e-29 -3.213902e-13 -7.503162e-20\n", "Calculation of spin current finished (2024-08-16 14:17:02)\n", "Elapsed time----------------------------: 0:00:01.319681\n", "\n", "\n", "<<< Batch 8/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:17:02)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.09999999999999998\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.09999999999999998\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.04999999999999999\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 9.0000e-02]\n", " number----------------------------------: 10\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.062566)\n", " --> 10.0% finished (Elapsed time: 0:00:00.054016)\n", " --> 15.0% finished (Elapsed time: 0:00:00.061328)\n", " --> 20.0% finished (Elapsed time: 0:00:00.055062)\n", " --> 25.0% finished (Elapsed time: 0:00:00.075103)\n", " --> 30.0% finished (Elapsed time: 0:00:00.055184)\n", " --> 35.0% finished (Elapsed time: 0:00:00.050549)\n", " --> 40.0% finished (Elapsed time: 0:00:00.045311)\n", " --> 45.0% finished (Elapsed time: 0:00:00.046955)\n", " --> 50.0% finished (Elapsed time: 0:00:00.155378)\n", " --> 55.0% finished (Elapsed time: 0:00:00.044202)\n", " --> 60.0% finished (Elapsed time: 0:00:00.044007)\n", " --> 65.0% finished (Elapsed time: 0:00:00.043263)\n", " --> 70.0% finished (Elapsed time: 0:00:00.044379)\n", " --> 75.0% finished (Elapsed time: 0:00:00.045019)\n", " --> 80.0% finished (Elapsed time: 0:00:00.044798)\n", " --> 85.0% finished (Elapsed time: 0:00:00.047146)\n", " --> 90.0% finished (Elapsed time: 0:00:00.043359)\n", " --> 95.0% finished (Elapsed time: 0:00:00.047878)\n", " --> 100.0% finished (Elapsed time: 0:00:00.042620)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000017)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000049)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.022823)\n", " --> 10.0% finished (Elapsed time: 0:00:00.022573)\n", " --> 15.0% finished (Elapsed time: 0:00:00.022703)\n", " --> 20.0% finished (Elapsed time: 0:00:00.017766)\n", " --> 25.0% finished (Elapsed time: 0:00:00.020146)\n", " --> 30.0% finished (Elapsed time: 0:00:00.021957)\n", " --> 35.0% finished (Elapsed time: 0:00:00.020924)\n", " --> 40.0% finished (Elapsed time: 0:00:00.039425)\n", " --> 45.0% finished (Elapsed time: 0:00:00.025192)\n", " --> 50.0% finished (Elapsed time: 0:00:00.020340)\n", " --> 55.0% finished (Elapsed time: 0:00:00.021435)\n", " --> 60.0% finished (Elapsed time: 0:00:00.021951)\n", " --> 65.0% finished (Elapsed time: 0:00:00.028143)\n", " --> 70.0% finished (Elapsed time: 0:00:00.022442)\n", " --> 75.0% finished (Elapsed time: 0:00:00.018331)\n", " --> 80.0% finished (Elapsed time: 0:00:00.018180)\n", " --> 85.0% finished (Elapsed time: 0:00:00.018237)\n", " --> 90.0% finished (Elapsed time: 0:00:00.017835)\n", " --> 95.0% finished (Elapsed time: 0:00:00.018581)\n", " --> 100.0% finished (Elapsed time: 0:00:00.019121)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000011)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000108)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 4.294330e-13 6.871229e-14 3.459493e-13 1.324539e-13\n", " 1.000000e+00 1.172719e-20 8.621434e-20 -7.205928e-20 1.162986e-19\n", " 2.000000e+00 -1.042061e-19 1.042347e-22 -1.654723e-22 3.768859e-20\n", " 3.000000e+00 6.822145e-20 -3.538767e-25 -3.156201e-24 -7.931464e-20\n", " 4.000000e+00 1.185648e-20 7.497334e-27 -3.453317e-26 7.456362e-21\n", " 5.000000e+00 3.117353e-20 -1.009742e-28 -6.058452e-28 1.934649e-19\n", " 6.000000e+00 -4.294330e-13 -6.871237e-14 -3.459493e-13 -1.324542e-13\n", "Calculation of spin current finished (2024-08-16 14:17:04)\n", "Elapsed time----------------------------: 0:00:01.573163\n", "\n", "\n", "<<< Batch 9/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:17:04)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.19999999999999996\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.19999999999999996\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3439e-02j, 9.9821e-02+7.3439e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.09999999999999998\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.9000e-01]\n", " number----------------------------------: 20\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.063085)\n", " --> 10.0% finished (Elapsed time: 0:00:00.062660)\n", " --> 15.0% finished (Elapsed time: 0:00:00.044399)\n", " --> 20.0% finished (Elapsed time: 0:00:00.048936)\n", " --> 25.0% finished (Elapsed time: 0:00:00.057035)\n", " --> 30.0% finished (Elapsed time: 0:00:00.044646)\n", " --> 35.0% finished (Elapsed time: 0:00:00.042232)\n", " --> 40.0% finished (Elapsed time: 0:00:00.132121)\n", " --> 45.0% finished (Elapsed time: 0:00:00.045360)\n", " --> 50.0% finished (Elapsed time: 0:00:00.047250)\n", " --> 55.0% finished (Elapsed time: 0:00:00.049429)\n", " --> 60.0% finished (Elapsed time: 0:00:00.045721)\n", " --> 65.0% finished (Elapsed time: 0:00:00.048461)\n", " --> 70.0% finished (Elapsed time: 0:00:00.043568)\n", " --> 75.0% finished (Elapsed time: 0:00:00.041655)\n", " --> 80.0% finished (Elapsed time: 0:00:00.042568)\n", " --> 85.0% finished (Elapsed time: 0:00:00.049896)\n", " --> 90.0% finished (Elapsed time: 0:00:00.045471)\n", " --> 95.0% finished (Elapsed time: 0:00:00.048986)\n", " --> 100.0% finished (Elapsed time: 0:00:00.061484)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000024)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000178)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.067873)\n", " --> 10.0% finished (Elapsed time: 0:00:00.039664)\n", " --> 15.0% finished (Elapsed time: 0:00:00.046256)\n", " --> 20.0% finished (Elapsed time: 0:00:00.034336)\n", " --> 25.0% finished (Elapsed time: 0:00:00.034953)\n", " --> 30.0% finished (Elapsed time: 0:00:00.041442)\n", " --> 35.0% finished (Elapsed time: 0:00:00.037442)\n", " --> 40.0% finished (Elapsed time: 0:00:00.053698)\n", " --> 45.0% finished (Elapsed time: 0:00:00.049944)\n", " --> 50.0% finished (Elapsed time: 0:00:00.036696)\n", " --> 55.0% finished (Elapsed time: 0:00:00.033957)\n", " --> 60.0% finished (Elapsed time: 0:00:00.033697)\n", " --> 65.0% finished (Elapsed time: 0:00:00.035158)\n", " --> 70.0% finished (Elapsed time: 0:00:00.035367)\n", " --> 75.0% finished (Elapsed time: 0:00:00.036172)\n", " --> 80.0% finished (Elapsed time: 0:00:00.035694)\n", " --> 85.0% finished (Elapsed time: 0:00:00.043990)\n", " --> 90.0% finished (Elapsed time: 0:00:00.028393)\n", " --> 95.0% finished (Elapsed time: 0:00:00.034894)\n", " --> 100.0% finished (Elapsed time: 0:00:00.036920)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000013)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000200)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 8.938125e-13 9.295623e-14 4.315111e-13 3.497573e-13\n", " 1.000000e+00 1.729758e-19 5.192161e-20 -3.706407e-20 -9.896428e-20\n", " 2.000000e+00 -1.340903e-19 2.628585e-22 6.002790e-22 1.680724e-19\n", " 3.000000e+00 6.681995e-20 -2.239986e-25 -8.699937e-25 -9.643025e-20\n", " 4.000000e+00 1.385936e-19 2.448624e-26 -3.498756e-26 2.087720e-20\n", " 5.000000e+00 -1.579975e-19 2.398137e-28 -6.058452e-28 9.040847e-20\n", " 6.000000e+00 -8.938126e-13 -9.295628e-14 -4.315111e-13 -3.497574e-13\n", "Calculation of spin current finished (2024-08-16 14:17:06)\n", "Elapsed time----------------------------: 0:00:01.932849\n", "\n", "\n", "<<< Batch 10/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:17:06)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.29999999999999993\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.29999999999999993\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3561e-02j, 1.4982e-01+7.3561e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.14999999999999997\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 2.9000e-01]\n", " number----------------------------------: 30\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.131423)\n", " --> 10.0% finished (Elapsed time: 0:00:00.058295)\n", " --> 15.0% finished (Elapsed time: 0:00:00.051943)\n", " --> 20.0% finished (Elapsed time: 0:00:00.054470)\n", " --> 25.0% finished (Elapsed time: 0:00:00.052269)\n", " --> 30.0% finished (Elapsed time: 0:00:00.052210)\n", " --> 35.0% finished (Elapsed time: 0:00:00.054148)\n", " --> 40.0% finished (Elapsed time: 0:00:00.050429)\n", " --> 45.0% finished (Elapsed time: 0:00:00.052947)\n", " --> 50.0% finished (Elapsed time: 0:00:00.092721)\n", " --> 55.0% finished (Elapsed time: 0:00:00.054863)\n", " --> 60.0% finished (Elapsed time: 0:00:00.054143)\n", " --> 65.0% finished (Elapsed time: 0:00:00.054365)\n", " --> 70.0% finished (Elapsed time: 0:00:00.054187)\n", " --> 75.0% finished (Elapsed time: 0:00:00.043299)\n", " --> 80.0% finished (Elapsed time: 0:00:00.043585)\n", " --> 85.0% finished (Elapsed time: 0:00:00.043916)\n", " --> 90.0% finished (Elapsed time: 0:00:00.041469)\n", " --> 95.0% finished (Elapsed time: 0:00:00.042877)\n", " --> 100.0% finished (Elapsed time: 0:00:00.040558)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000010)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000127)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.063822)\n", " --> 10.0% finished (Elapsed time: 0:00:00.053421)\n", " --> 15.0% finished (Elapsed time: 0:00:00.053721)\n", " --> 20.0% finished (Elapsed time: 0:00:00.049196)\n", " --> 25.0% finished (Elapsed time: 0:00:00.055835)\n", " --> 30.0% finished (Elapsed time: 0:00:00.065145)\n", " --> 35.0% finished (Elapsed time: 0:00:00.052237)\n", " --> 40.0% finished (Elapsed time: 0:00:00.045674)\n", " --> 45.0% finished (Elapsed time: 0:00:00.052652)\n", " --> 50.0% finished (Elapsed time: 0:00:00.057597)\n", " --> 55.0% finished (Elapsed time: 0:00:00.049517)\n", " --> 60.0% finished (Elapsed time: 0:00:00.058806)\n", " --> 65.0% finished (Elapsed time: 0:00:00.054533)\n", " --> 70.0% finished (Elapsed time: 0:00:00.045384)\n", " --> 75.0% finished (Elapsed time: 0:00:00.047069)\n", " --> 80.0% finished (Elapsed time: 0:00:00.096762)\n", " --> 85.0% finished (Elapsed time: 0:00:00.050019)\n", " --> 90.0% finished (Elapsed time: 0:00:00.047136)\n", " --> 95.0% finished (Elapsed time: 0:00:00.051445)\n", " --> 100.0% finished (Elapsed time: 0:00:00.046289)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000007)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000044)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 1.340883e-12 4.869356e-14 5.622496e-13 6.323459e-13\n", " 1.000000e+00 -1.509821e-19 -1.697417e-20 -1.034047e-19 -2.695439e-19\n", " 2.000000e+00 -4.984723e-20 -4.717366e-22 -6.964335e-22 5.216137e-20\n", " 3.000000e+00 5.319902e-20 -2.301700e-24 1.743420e-24 -2.426105e-20\n", " 4.000000e+00 -5.550943e-20 -6.456038e-27 1.615587e-26 4.455135e-20\n", " 5.000000e+00 -4.047612e-20 -3.155444e-28 0.000000e+00 -3.202762e-20\n", " 6.000000e+00 -1.340883e-12 -4.869355e-14 -5.622495e-13 -6.323457e-13\n", "Calculation of spin current finished (2024-08-16 14:17:08)\n", "Elapsed time----------------------------: 0:00:02.253262\n", "\n", "\n", "<<< Batch 11/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:17:08)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.3999999999999999\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.3999999999999999\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3683e-02j, 1.9982e-01+7.3683e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.19999999999999996\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 3.9000e-01]\n", " number----------------------------------: 40\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.151839)\n", " --> 10.0% finished (Elapsed time: 0:00:00.079151)\n", " --> 15.0% finished (Elapsed time: 0:00:00.057041)\n", " --> 20.0% finished (Elapsed time: 0:00:00.056621)\n", " --> 25.0% finished (Elapsed time: 0:00:00.058271)\n", " --> 30.0% finished (Elapsed time: 0:00:00.062892)\n", " --> 35.0% finished (Elapsed time: 0:00:00.054768)\n", " --> 40.0% finished (Elapsed time: 0:00:00.053504)\n", " --> 45.0% finished (Elapsed time: 0:00:00.047280)\n", " --> 50.0% finished (Elapsed time: 0:00:00.046218)\n", " --> 55.0% finished (Elapsed time: 0:00:00.042119)\n", " --> 60.0% finished (Elapsed time: 0:00:00.048295)\n", " --> 65.0% finished (Elapsed time: 0:00:00.043856)\n", " --> 70.0% finished (Elapsed time: 0:00:00.044777)\n", " --> 75.0% finished (Elapsed time: 0:00:00.046418)\n", " --> 80.0% finished (Elapsed time: 0:00:00.082558)\n", " --> 85.0% finished (Elapsed time: 0:00:00.045368)\n", " --> 90.0% finished (Elapsed time: 0:00:00.044150)\n", " --> 95.0% finished (Elapsed time: 0:00:00.046618)\n", " --> 100.0% finished (Elapsed time: 0:00:00.054240)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000016)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000052)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.096546)\n", " --> 10.0% finished (Elapsed time: 0:00:00.082409)\n", " --> 15.0% finished (Elapsed time: 0:00:00.080692)\n", " --> 20.0% finished (Elapsed time: 0:00:00.062019)\n", " --> 25.0% finished (Elapsed time: 0:00:00.073851)\n", " --> 30.0% finished (Elapsed time: 0:00:00.077754)\n", " --> 35.0% finished (Elapsed time: 0:00:00.067513)\n", " --> 40.0% finished (Elapsed time: 0:00:00.065201)\n", " --> 45.0% finished (Elapsed time: 0:00:00.067848)\n", " --> 50.0% finished (Elapsed time: 0:00:00.070838)\n", " --> 55.0% finished (Elapsed time: 0:00:00.058650)\n", " --> 60.0% finished (Elapsed time: 0:00:00.058849)\n", " --> 65.0% finished (Elapsed time: 0:00:00.068355)\n", " --> 70.0% finished (Elapsed time: 0:00:00.060278)\n", " --> 75.0% finished (Elapsed time: 0:00:00.058674)\n", " --> 80.0% finished (Elapsed time: 0:00:00.066442)\n", " --> 85.0% finished (Elapsed time: 0:00:00.139772)\n", " --> 90.0% finished (Elapsed time: 0:00:00.060769)\n", " --> 95.0% finished (Elapsed time: 0:00:00.065679)\n", " --> 100.0% finished (Elapsed time: 0:00:00.057629)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000025)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000079)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 1.751498e-12 -7.000098e-14 7.136596e-13 9.687758e-13\n", " 1.000000e+00 -3.723728e-19 -2.575493e-20 -1.005228e-19 -1.771334e-19\n", " 2.000000e+00 -6.883626e-20 -6.623877e-23 -3.918612e-22 -1.195980e-20\n", " 3.000000e+00 -4.103865e-21 1.638344e-24 7.752799e-25 -5.264152e-21\n", " 4.000000e+00 -9.878755e-20 -5.171141e-26 1.605490e-26 5.659738e-20\n", " 5.000000e+00 2.653733e-19 1.767048e-28 1.009742e-28 -1.475387e-19\n", " 6.000000e+00 -1.751498e-12 7.000101e-14 -7.136595e-13 -9.687755e-13\n", "Calculation of spin current finished (2024-08-16 14:17:11)\n", "Elapsed time----------------------------: 0:00:02.639710\n", "\n", "\n", "<<< Batch 12/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:17:11)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.4999999999999999\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.4999999999999999\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3805e-02j, 2.4982e-01+7.3805e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.24999999999999994\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 4.9000e-01]\n", " number----------------------------------: 50\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.068766)\n", " --> 10.0% finished (Elapsed time: 0:00:00.053707)\n", " --> 15.0% finished (Elapsed time: 0:00:00.053679)\n", " --> 20.0% finished (Elapsed time: 0:00:00.053601)\n", " --> 25.0% finished (Elapsed time: 0:00:00.057012)\n", " --> 30.0% finished (Elapsed time: 0:00:00.064487)\n", " --> 35.0% finished (Elapsed time: 0:00:00.060920)\n", " --> 40.0% finished (Elapsed time: 0:00:00.059825)\n", " --> 45.0% finished (Elapsed time: 0:00:00.056556)\n", " --> 50.0% finished (Elapsed time: 0:00:00.053754)\n", " --> 55.0% finished (Elapsed time: 0:00:00.052855)\n", " --> 60.0% finished (Elapsed time: 0:00:00.048628)\n", " --> 65.0% finished (Elapsed time: 0:00:00.094928)\n", " --> 70.0% finished (Elapsed time: 0:00:00.046245)\n", " --> 75.0% finished (Elapsed time: 0:00:00.047144)\n", " --> 80.0% finished (Elapsed time: 0:00:00.042661)\n", " --> 85.0% finished (Elapsed time: 0:00:00.043386)\n", " --> 90.0% finished (Elapsed time: 0:00:00.044651)\n", " --> 95.0% finished (Elapsed time: 0:00:00.044621)\n", " --> 100.0% finished (Elapsed time: 0:00:00.044524)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000012)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000046)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.097257)\n", " --> 10.0% finished (Elapsed time: 0:00:00.092506)\n", " --> 15.0% finished (Elapsed time: 0:00:00.087703)\n", " --> 20.0% finished (Elapsed time: 0:00:00.080427)\n", " --> 25.0% finished (Elapsed time: 0:00:00.087188)\n", " --> 30.0% finished (Elapsed time: 0:00:00.087441)\n", " --> 35.0% finished (Elapsed time: 0:00:00.086802)\n", " --> 40.0% finished (Elapsed time: 0:00:00.079912)\n", " --> 45.0% finished (Elapsed time: 0:00:00.085315)\n", " --> 50.0% finished (Elapsed time: 0:00:00.080507)\n", " --> 55.0% finished (Elapsed time: 0:00:00.080570)\n", " --> 60.0% finished (Elapsed time: 0:00:00.077433)\n", " --> 65.0% finished (Elapsed time: 0:00:00.136234)\n", " --> 70.0% finished (Elapsed time: 0:00:00.075028)\n", " --> 75.0% finished (Elapsed time: 0:00:00.075179)\n", " --> 80.0% finished (Elapsed time: 0:00:00.066790)\n", " --> 85.0% finished (Elapsed time: 0:00:00.074079)\n", " --> 90.0% finished (Elapsed time: 0:00:00.073359)\n", " --> 95.0% finished (Elapsed time: 0:00:00.142019)\n", " --> 100.0% finished (Elapsed time: 0:00:00.074534)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000157)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000279)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 2.117201e-12 -2.860784e-13 8.791859e-13 1.320998e-12\n", " 1.000000e+00 -1.054968e-19 -3.363674e-20 -7.062041e-22 -5.527542e-20\n", " 2.000000e+00 -1.008698e-19 2.204681e-22 -1.084792e-21 3.214923e-21\n", " 3.000000e+00 1.291744e-19 -2.444282e-24 -7.643343e-24 8.706235e-21\n", " 4.000000e+00 2.223754e-20 1.418687e-26 -1.241983e-26 6.566334e-20\n", " 5.000000e+00 1.013192e-19 -3.534097e-28 2.019484e-28 8.069056e-20\n", " 6.000000e+00 -2.117201e-12 2.860784e-13 -8.791859e-13 -1.320998e-12\n", "Calculation of spin current finished (2024-08-16 14:17:14)\n", "Elapsed time----------------------------: 0:00:02.866075\n", "\n", "\n", "<<< Batch 13/13 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:17:14)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.6\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.6\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3927e-02j, 2.9982e-01+7.3927e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.3\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 6.0000e-01]\n", " number----------------------------------: 61\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.056701)\n", " --> 10.0% finished (Elapsed time: 0:00:00.053168)\n", " --> 15.0% finished (Elapsed time: 0:00:00.054386)\n", " --> 20.0% finished (Elapsed time: 0:00:00.052096)\n", " --> 25.0% finished (Elapsed time: 0:00:00.055422)\n", " --> 30.0% finished (Elapsed time: 0:00:00.051660)\n", " --> 35.0% finished (Elapsed time: 0:00:00.053520)\n", " --> 40.0% finished (Elapsed time: 0:00:00.095271)\n", " --> 45.0% finished (Elapsed time: 0:00:00.054209)\n", " --> 50.0% finished (Elapsed time: 0:00:00.053777)\n", " --> 55.0% finished (Elapsed time: 0:00:00.053089)\n", " --> 60.0% finished (Elapsed time: 0:00:00.051761)\n", " --> 65.0% finished (Elapsed time: 0:00:00.051669)\n", " --> 70.0% finished (Elapsed time: 0:00:00.052063)\n", " --> 75.0% finished (Elapsed time: 0:00:00.042983)\n", " --> 80.0% finished (Elapsed time: 0:00:00.040618)\n", " --> 85.0% finished (Elapsed time: 0:00:00.044051)\n", " --> 90.0% finished (Elapsed time: 0:00:00.044698)\n", " --> 95.0% finished (Elapsed time: 0:00:00.043399)\n", " --> 100.0% finished (Elapsed time: 0:00:00.039682)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000007)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000120)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.125080)\n", " --> 10.0% finished (Elapsed time: 0:00:00.105576)\n", " --> 15.0% finished (Elapsed time: 0:00:00.100493)\n", " --> 20.0% finished (Elapsed time: 0:00:00.090611)\n", " --> 25.0% finished (Elapsed time: 0:00:00.196661)\n", " --> 30.1% finished (Elapsed time: 0:00:00.145033)\n", " --> 35.1% finished (Elapsed time: 0:00:00.098158)\n", " --> 40.1% finished (Elapsed time: 0:00:00.091086)\n", " --> 45.1% finished (Elapsed time: 0:00:00.101716)\n", " --> 50.1% finished (Elapsed time: 0:00:00.097918)\n", " --> 55.1% finished (Elapsed time: 0:00:00.093933)\n", " --> 60.1% finished (Elapsed time: 0:00:00.099230)\n", " --> 65.1% finished (Elapsed time: 0:00:00.095555)\n", " --> 70.1% finished (Elapsed time: 0:00:00.091053)\n", " --> 75.1% finished (Elapsed time: 0:00:00.096569)\n", " --> 80.1% finished (Elapsed time: 0:00:00.091158)\n", " --> 85.1% finished (Elapsed time: 0:00:00.089049)\n", " --> 90.1% finished (Elapsed time: 0:00:00.084098)\n", " --> 95.0% finished (Elapsed time: 0:00:00.090776)\n", " --> 100.0% finished (Elapsed time: 0:00:00.093936)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000008)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000172)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 2.511824e-12 -6.413220e-13 1.061880e-12 1.693479e-12\n", " 1.000000e+00 3.354903e-20 -7.545648e-20 8.124138e-20 -2.197330e-20\n", " 2.000000e+00 8.487429e-20 6.136389e-22 7.293043e-23 -2.001582e-20\n", " 3.000000e+00 -8.643968e-20 -2.050786e-25 -9.567103e-24 -2.771770e-20\n", " 4.000000e+00 4.950295e-20 -1.221788e-26 5.654555e-27 8.162410e-20\n", " 5.000000e+00 5.523834e-20 -1.009742e-28 2.019484e-28 -7.326941e-20\n", " 6.000000e+00 -2.511824e-12 6.413221e-13 -1.061880e-12 -1.693478e-12\n", "Calculation of spin current finished (2024-08-16 14:17:17)\n", "Elapsed time----------------------------: 0:00:03.152324\n" ] } ], "source": [ "runner_bias = jp.BiasBatchRunner(\n", " biases=np.linspace(-0.6, 0.6, 13),\n", " factory=build_calculation_of_bias)\n", "jp.run(runner_bias, savefile=False)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "In our device, the number of sites in the central region is `7`, so the number of interfaces is `6`. To retrieve the interfacial spin current between the barrier and the right FM material, we set `interface = 5` to get the 6th interface." ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "data": { "image/svg+xml": [ "\n", "\n", "\n", " \n", " \n", " \n", " \n", " 2024-08-16T14:18:14.626381\n", " image/svg+xml\n", " \n", " \n", " Matplotlib v3.7.2, https://matplotlib.org/\n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", " \n", "\n" ], "text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "# shape: (#biases, #interfaces, #spin)\n", "interfacial_current = runner_bias.get_by_attribute('interfacial_spin_current')\n", "\n", "# 6th interface\n", "interface = 5\n", "interfacial_current_n = interfacial_current[:,interface,:]\n", "\n", "plt.plot(runner_bias.biases, interfacial_current_n, '.-')\n", "plt.title(f'interface = {interface}')\n", "plt.xlabel('Bias (V)')\n", "plt.ylabel('Spin current (eV)')\n", "plt.legend(['Q0', 'Qx', 'Qy', 'Qz'])\n", "plt.grid()\n", "plt.show()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Calculate Angle-Dependent Interfacial Spin Current\n", "\n", "For angular dependency, we keep the bias `0.1` fixed while rotating the spin angle of the left FM material." ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [], "source": [ "def build_calculation_of_angle(angle):\n", " calcr = jp.SpinCurrent(\n", " device=build_device(uR=0.1, sL=angle, NB=5),\n", " kpoints=jp.SymmetryKspaceSampling((15,15,1)),\n", " nonequilibriumEnergies=jp.BiasWindow(interval=0.01),\n", " equilibriumEnergies=dict(\n", " circlePoints=30,\n", " lowestEnergy=-30))\n", " return calcr" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Similarly, we use `jp.AngleBatchRunner` to construct the batch calculations." ] }, { "cell_type": "code", "execution_count": 8, "metadata": { "tags": [ "hide-output" ] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "<<< Batch 1/7 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:18:42)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.1\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.1\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.05\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.0000e-01]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.154087)\n", " --> 10.0% finished (Elapsed time: 0:00:00.064398)\n", " --> 15.0% finished (Elapsed time: 0:00:00.055325)\n", " --> 20.0% finished (Elapsed time: 0:00:00.050111)\n", " --> 25.0% finished (Elapsed time: 0:00:00.054548)\n", " --> 30.0% finished (Elapsed time: 0:00:00.055609)\n", " --> 35.0% finished (Elapsed time: 0:00:00.052125)\n", " --> 40.0% finished (Elapsed time: 0:00:00.051598)\n", " --> 45.0% finished (Elapsed time: 0:00:00.047396)\n", " --> 50.0% finished (Elapsed time: 0:00:00.043633)\n", " --> 55.0% finished (Elapsed time: 0:00:00.049094)\n", " --> 60.0% finished (Elapsed time: 0:00:00.046443)\n", " --> 65.0% finished (Elapsed time: 0:00:00.058985)\n", " --> 70.0% finished (Elapsed time: 0:00:00.215341)\n", " --> 75.0% finished (Elapsed time: 0:00:00.140841)\n", " --> 80.0% finished (Elapsed time: 0:00:00.070877)\n", " --> 85.0% finished (Elapsed time: 0:00:00.060926)\n", " --> 90.0% finished (Elapsed time: 0:00:00.054292)\n", " --> 95.0% finished (Elapsed time: 0:00:00.051636)\n", " --> 100.0% finished (Elapsed time: 0:00:00.051031)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000006)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000110)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.027970)\n", " --> 10.1% finished (Elapsed time: 0:00:00.024001)\n", " --> 15.2% finished (Elapsed time: 0:00:00.022305)\n", " --> 20.2% finished (Elapsed time: 0:00:00.022829)\n", " --> 25.3% finished (Elapsed time: 0:00:00.025895)\n", " --> 30.3% finished (Elapsed time: 0:00:00.022046)\n", " --> 35.4% finished (Elapsed time: 0:00:00.021231)\n", " --> 40.4% finished (Elapsed time: 0:00:00.021256)\n", " --> 45.5% finished (Elapsed time: 0:00:00.025160)\n", " --> 50.5% finished (Elapsed time: 0:00:00.021240)\n", " --> 55.6% finished (Elapsed time: 0:00:00.020608)\n", " --> 60.6% finished (Elapsed time: 0:00:00.021224)\n", " --> 65.7% finished (Elapsed time: 0:00:00.019848)\n", " --> 70.7% finished (Elapsed time: 0:00:00.020039)\n", " --> 75.8% finished (Elapsed time: 0:00:00.020521)\n", " --> 80.8% finished (Elapsed time: 0:00:00.024675)\n", " --> 85.6% finished (Elapsed time: 0:00:00.021015)\n", " --> 90.4% finished (Elapsed time: 0:00:00.021689)\n", " --> 95.2% finished (Elapsed time: 0:00:00.023119)\n", " --> 100.0% finished (Elapsed time: 0:00:00.022729)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000011)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000421)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 5.582895e-13 0.000000e+00 0.000000e+00 2.167971e-13\n", " 1.000000e+00 5.173637e-20 0.000000e+00 0.000000e+00 -9.218853e-20\n", " 2.000000e+00 6.492787e-20 0.000000e+00 0.000000e+00 -2.772991e-20\n", " 3.000000e+00 -9.635374e-20 0.000000e+00 0.000000e+00 2.034876e-20\n", " 4.000000e+00 -3.001578e-20 0.000000e+00 0.000000e+00 -5.418350e-20\n", " 5.000000e+00 4.783156e-20 0.000000e+00 0.000000e+00 -3.073218e-21\n", " 6.000000e+00 -5.582895e-13 0.000000e+00 0.000000e+00 -2.167970e-13\n", "Calculation of spin current finished (2024-08-16 14:18:44)\n", "Elapsed time----------------------------: 0:00:01.905177\n", "\n", "\n", "<<< Batch 2/7 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:18:44)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.1\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.1\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.05\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.0000e-01]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.058437)\n", " --> 10.0% finished (Elapsed time: 0:00:00.055614)\n", " --> 15.0% finished (Elapsed time: 0:00:00.055616)\n", " --> 20.0% finished (Elapsed time: 0:00:00.059375)\n", " --> 25.0% finished (Elapsed time: 0:00:00.057670)\n", " --> 30.0% finished (Elapsed time: 0:00:00.052617)\n", " --> 35.0% finished (Elapsed time: 0:00:00.046944)\n", " --> 40.0% finished (Elapsed time: 0:00:00.046406)\n", " --> 45.0% finished (Elapsed time: 0:00:00.047136)\n", " --> 50.0% finished (Elapsed time: 0:00:00.040364)\n", " --> 55.0% finished (Elapsed time: 0:00:00.042198)\n", " --> 60.0% finished (Elapsed time: 0:00:00.047363)\n", " --> 65.0% finished (Elapsed time: 0:00:00.043645)\n", " --> 70.0% finished (Elapsed time: 0:00:00.046451)\n", " --> 75.0% finished (Elapsed time: 0:00:00.044588)\n", " --> 80.0% finished (Elapsed time: 0:00:00.045320)\n", " --> 85.0% finished (Elapsed time: 0:00:00.045266)\n", " --> 90.0% finished (Elapsed time: 0:00:00.041878)\n", " --> 95.0% finished (Elapsed time: 0:00:00.044647)\n", " --> 100.0% finished (Elapsed time: 0:00:00.043147)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000006)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000158)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.026959)\n", " --> 10.1% finished (Elapsed time: 0:00:00.025664)\n", " --> 15.2% finished (Elapsed time: 0:00:00.022944)\n", " --> 20.2% finished (Elapsed time: 0:00:00.022553)\n", " --> 25.3% finished (Elapsed time: 0:00:00.025585)\n", " --> 30.3% finished (Elapsed time: 0:00:00.022856)\n", " --> 35.4% finished (Elapsed time: 0:00:00.024198)\n", " --> 40.4% finished (Elapsed time: 0:00:00.020859)\n", " --> 45.5% finished (Elapsed time: 0:00:00.022138)\n", " --> 50.5% finished (Elapsed time: 0:00:00.025752)\n", " --> 55.6% finished (Elapsed time: 0:00:00.018987)\n", " --> 60.6% finished (Elapsed time: 0:00:00.025907)\n", " --> 65.7% finished (Elapsed time: 0:00:00.020838)\n", " --> 70.7% finished (Elapsed time: 0:00:00.021958)\n", " --> 75.8% finished (Elapsed time: 0:00:00.020517)\n", " --> 80.8% finished (Elapsed time: 0:00:00.025671)\n", " --> 85.6% finished (Elapsed time: 0:00:00.017901)\n", " --> 90.4% finished (Elapsed time: 0:00:00.018240)\n", " --> 95.2% finished (Elapsed time: 0:00:00.020040)\n", " --> 100.0% finished (Elapsed time: 0:00:00.017222)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000014)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000163)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 5.469346e-13 3.707976e-14 1.733449e-13 2.068611e-13\n", " 1.000000e+00 -3.569644e-20 7.043073e-23 -8.333430e-21 2.912015e-19\n", " 2.000000e+00 4.645202e-20 -5.342230e-23 -6.044497e-23 7.821313e-20\n", " 3.000000e+00 -9.759004e-22 7.999554e-25 -1.919898e-24 4.416242e-20\n", " 4.000000e+00 3.402788e-20 1.514613e-27 2.307260e-26 -2.797914e-20\n", " 5.000000e+00 -3.842844e-20 1.514613e-28 -2.524355e-29 1.209607e-19\n", " 6.000000e+00 -5.469346e-13 -3.707976e-14 -1.733449e-13 -2.068616e-13\n", "Calculation of spin current finished (2024-08-16 14:18:45)\n", "Elapsed time----------------------------: 0:00:01.441027\n", "\n", "\n", "<<< Batch 3/7 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:18:45)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.1\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.1\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.05\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.0000e-01]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.057661)\n", " --> 10.0% finished (Elapsed time: 0:00:00.054328)\n", " --> 15.0% finished (Elapsed time: 0:00:00.102370)\n", " --> 20.0% finished (Elapsed time: 0:00:00.055247)\n", " --> 25.0% finished (Elapsed time: 0:00:00.142571)\n", " --> 30.0% finished (Elapsed time: 0:00:00.055559)\n", " --> 35.0% finished (Elapsed time: 0:00:00.043123)\n", " --> 40.0% finished (Elapsed time: 0:00:00.043471)\n", " --> 45.0% finished (Elapsed time: 0:00:00.044389)\n", " --> 50.0% finished (Elapsed time: 0:00:00.042936)\n", " --> 55.0% finished (Elapsed time: 0:00:00.049101)\n", " --> 60.0% finished (Elapsed time: 0:00:00.050530)\n", " --> 65.0% finished (Elapsed time: 0:00:00.047654)\n", " --> 70.0% finished (Elapsed time: 0:00:00.044433)\n", " --> 75.0% finished (Elapsed time: 0:00:00.045182)\n", " --> 80.0% finished (Elapsed time: 0:00:00.044800)\n", " --> 85.0% finished (Elapsed time: 0:00:00.046859)\n", " --> 90.0% finished (Elapsed time: 0:00:00.048992)\n", " --> 95.0% finished (Elapsed time: 0:00:00.043019)\n", " --> 100.0% finished (Elapsed time: 0:00:00.045561)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000007)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000081)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.031045)\n", " --> 10.1% finished (Elapsed time: 0:00:00.036673)\n", " --> 15.2% finished (Elapsed time: 0:00:00.055016)\n", " --> 20.2% finished (Elapsed time: 0:00:00.054809)\n", " --> 25.3% finished (Elapsed time: 0:00:00.044998)\n", " --> 30.3% finished (Elapsed time: 0:00:00.030235)\n", " --> 35.4% finished (Elapsed time: 0:00:00.026083)\n", " --> 40.4% finished (Elapsed time: 0:00:00.024278)\n", " --> 45.5% finished (Elapsed time: 0:00:00.028967)\n", " --> 50.5% finished (Elapsed time: 0:00:00.027680)\n", " --> 55.6% finished (Elapsed time: 0:00:00.026827)\n", " --> 60.6% finished (Elapsed time: 0:00:00.022390)\n", " --> 65.7% finished (Elapsed time: 0:00:00.023901)\n", " --> 70.7% finished (Elapsed time: 0:00:00.027291)\n", " --> 75.8% finished (Elapsed time: 0:00:00.025003)\n", " --> 80.8% finished (Elapsed time: 0:00:00.026802)\n", " --> 85.6% finished (Elapsed time: 0:00:00.026055)\n", " --> 90.4% finished (Elapsed time: 0:00:00.024157)\n", " --> 95.2% finished (Elapsed time: 0:00:00.025496)\n", " --> 100.0% finished (Elapsed time: 0:00:00.020355)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000042)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000191)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 5.159126e-13 6.422405e-14 3.002422e-13 1.797173e-13\n", " 1.000000e+00 -2.005374e-19 -2.160365e-20 -4.497676e-20 -7.856306e-20\n", " 2.000000e+00 1.626044e-21 7.021342e-23 4.054458e-22 2.779517e-20\n", " 3.000000e+00 1.182163e-19 -1.688932e-24 -4.339770e-24 3.152766e-20\n", " 4.000000e+00 -7.142782e-20 4.815207e-26 3.034275e-26 -4.659987e-20\n", " 5.000000e+00 -1.879379e-19 -4.038968e-28 -5.048710e-29 -2.225738e-20\n", " 6.000000e+00 -5.159123e-13 -6.422403e-14 -3.002422e-13 -1.797172e-13\n", "Calculation of spin current finished (2024-08-16 14:18:47)\n", "Elapsed time----------------------------: 0:00:01.744983\n", "\n", "\n", "<<< Batch 4/7 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:18:47)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.1\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.1\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.05\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.0000e-01]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.065511)\n", " --> 10.0% finished (Elapsed time: 0:00:00.060571)\n", " --> 15.0% finished (Elapsed time: 0:00:00.058676)\n", " --> 20.0% finished (Elapsed time: 0:00:00.073416)\n", " --> 25.0% finished (Elapsed time: 0:00:00.062953)\n", " --> 30.0% finished (Elapsed time: 0:00:00.054969)\n", " --> 35.0% finished (Elapsed time: 0:00:00.054905)\n", " --> 40.0% finished (Elapsed time: 0:00:00.050833)\n", " --> 45.0% finished (Elapsed time: 0:00:00.055188)\n", " --> 50.0% finished (Elapsed time: 0:00:00.051055)\n", " --> 55.0% finished (Elapsed time: 0:00:00.054111)\n", " --> 60.0% finished (Elapsed time: 0:00:00.046721)\n", " --> 65.0% finished (Elapsed time: 0:00:00.044608)\n", " --> 70.0% finished (Elapsed time: 0:00:00.046672)\n", " --> 75.0% finished (Elapsed time: 0:00:00.045536)\n", " --> 80.0% finished (Elapsed time: 0:00:00.049497)\n", " --> 85.0% finished (Elapsed time: 0:00:00.040455)\n", " --> 90.0% finished (Elapsed time: 0:00:00.047360)\n", " --> 95.0% finished (Elapsed time: 0:00:00.043730)\n", " --> 100.0% finished (Elapsed time: 0:00:00.044602)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000011)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000078)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.027261)\n", " --> 10.1% finished (Elapsed time: 0:00:00.024435)\n", " --> 15.2% finished (Elapsed time: 0:00:00.026071)\n", " --> 20.2% finished (Elapsed time: 0:00:00.021695)\n", " --> 25.3% finished (Elapsed time: 0:00:00.022113)\n", " --> 30.3% finished (Elapsed time: 0:00:00.025340)\n", " --> 35.4% finished (Elapsed time: 0:00:00.022816)\n", " --> 40.4% finished (Elapsed time: 0:00:00.061551)\n", " --> 45.5% finished (Elapsed time: 0:00:00.023031)\n", " --> 50.5% finished (Elapsed time: 0:00:00.024896)\n", " --> 55.6% finished (Elapsed time: 0:00:00.018774)\n", " --> 60.6% finished (Elapsed time: 0:00:00.020058)\n", " --> 65.7% finished (Elapsed time: 0:00:00.019885)\n", " --> 70.7% finished (Elapsed time: 0:00:00.022676)\n", " --> 75.8% finished (Elapsed time: 0:00:00.020233)\n", " --> 80.8% finished (Elapsed time: 0:00:00.019303)\n", " --> 85.6% finished (Elapsed time: 0:00:00.019142)\n", " --> 90.4% finished (Elapsed time: 0:00:00.020810)\n", " --> 95.2% finished (Elapsed time: 0:00:00.020558)\n", " --> 100.0% finished (Elapsed time: 0:00:00.018557)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000007)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000112)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 4.735355e-13 7.415943e-14 3.466899e-13 1.426374e-13\n", " 1.000000e+00 5.165075e-21 8.673070e-20 -6.511707e-20 1.226236e-19\n", " 2.000000e+00 -1.041544e-19 1.069009e-22 -2.361245e-22 3.769699e-20\n", " 3.000000e+00 6.818535e-20 -4.206333e-25 -3.239909e-24 -7.929312e-20\n", " 4.000000e+00 5.653618e-21 5.654555e-27 -3.332148e-26 6.434569e-22\n", " 5.000000e+00 -7.987074e-20 6.310887e-29 -4.543839e-28 1.052036e-19\n", " 6.000000e+00 -4.735354e-13 -7.415952e-14 -3.466898e-13 -1.426375e-13\n", "Calculation of spin current finished (2024-08-16 14:18:49)\n", "Elapsed time----------------------------: 0:00:01.558732\n", "\n", "\n", "<<< Batch 5/7 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:18:49)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.1\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.1\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.05\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.0000e-01]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.055972)\n", " --> 10.0% finished (Elapsed time: 0:00:00.055318)\n", " --> 15.0% finished (Elapsed time: 0:00:00.057500)\n", " --> 20.0% finished (Elapsed time: 0:00:00.058573)\n", " --> 25.0% finished (Elapsed time: 0:00:00.066424)\n", " --> 30.0% finished (Elapsed time: 0:00:00.060356)\n", " --> 35.0% finished (Elapsed time: 0:00:00.056023)\n", " --> 40.0% finished (Elapsed time: 0:00:00.054075)\n", " --> 45.0% finished (Elapsed time: 0:00:00.053921)\n", " --> 50.0% finished (Elapsed time: 0:00:00.046354)\n", " --> 55.0% finished (Elapsed time: 0:00:00.042802)\n", " --> 60.0% finished (Elapsed time: 0:00:00.047467)\n", " --> 65.0% finished (Elapsed time: 0:00:00.044752)\n", " --> 70.0% finished (Elapsed time: 0:00:00.045226)\n", " --> 75.0% finished (Elapsed time: 0:00:00.039980)\n", " --> 80.0% finished (Elapsed time: 0:00:00.042460)\n", " --> 85.0% finished (Elapsed time: 0:00:00.045417)\n", " --> 90.0% finished (Elapsed time: 0:00:00.040687)\n", " --> 95.0% finished (Elapsed time: 0:00:00.044795)\n", " --> 100.0% finished (Elapsed time: 0:00:00.042032)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000006)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000053)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.024783)\n", " --> 10.1% finished (Elapsed time: 0:00:00.022076)\n", " --> 15.2% finished (Elapsed time: 0:00:00.023368)\n", " --> 20.2% finished (Elapsed time: 0:00:00.020356)\n", " --> 25.3% finished (Elapsed time: 0:00:00.021240)\n", " --> 30.3% finished (Elapsed time: 0:00:00.024828)\n", " --> 35.4% finished (Elapsed time: 0:00:00.021820)\n", " --> 40.4% finished (Elapsed time: 0:00:00.020605)\n", " --> 45.5% finished (Elapsed time: 0:00:00.021650)\n", " --> 50.5% finished (Elapsed time: 0:00:00.023342)\n", " --> 55.6% finished (Elapsed time: 0:00:00.019086)\n", " --> 60.6% finished (Elapsed time: 0:00:00.020841)\n", " --> 65.7% finished (Elapsed time: 0:00:00.019848)\n", " --> 70.7% finished (Elapsed time: 0:00:00.021663)\n", " --> 75.8% finished (Elapsed time: 0:00:00.019812)\n", " --> 80.8% finished (Elapsed time: 0:00:00.020449)\n", " --> 85.6% finished (Elapsed time: 0:00:00.019921)\n", " --> 90.4% finished (Elapsed time: 0:00:00.021077)\n", " --> 95.2% finished (Elapsed time: 0:00:00.018427)\n", " --> 100.0% finished (Elapsed time: 0:00:00.018755)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000009)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000117)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 4.311586e-13 6.422410e-14 3.002423e-13 1.055577e-13\n", " 1.000000e+00 -8.189539e-20 -7.329410e-20 -1.271824e-19 -2.044216e-20\n", " 2.000000e+00 -1.202232e-19 1.580644e-22 -1.491822e-22 6.982849e-20\n", " 3.000000e+00 1.714045e-19 -5.606895e-24 -3.002973e-25 -3.201327e-20\n", " 4.000000e+00 -1.813803e-19 9.844984e-27 4.609472e-26 -1.720126e-20\n", " 5.000000e+00 -1.707496e-19 1.767048e-28 3.029226e-28 -2.092236e-20\n", " 6.000000e+00 -4.311582e-13 -6.422403e-14 -3.002422e-13 -1.055576e-13\n", "Calculation of spin current finished (2024-08-16 14:18:50)\n", "Elapsed time----------------------------: 0:00:01.450626\n", "\n", "\n", "<<< Batch 6/7 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:18:50)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.1\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.1\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.05\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.0000e-01]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.055612)\n", " --> 10.0% finished (Elapsed time: 0:00:00.139435)\n", " --> 15.0% finished (Elapsed time: 0:00:00.043806)\n", " --> 20.0% finished (Elapsed time: 0:00:00.051153)\n", " --> 25.0% finished (Elapsed time: 0:00:00.043730)\n", " --> 30.0% finished (Elapsed time: 0:00:00.051114)\n", " --> 35.0% finished (Elapsed time: 0:00:00.041263)\n", " --> 40.0% finished (Elapsed time: 0:00:00.054241)\n", " --> 45.0% finished (Elapsed time: 0:00:00.061050)\n", " --> 50.0% finished (Elapsed time: 0:00:00.084758)\n", " --> 55.0% finished (Elapsed time: 0:00:00.077926)\n", " --> 60.0% finished (Elapsed time: 0:00:00.073454)\n", " --> 65.0% finished (Elapsed time: 0:00:00.056932)\n", " --> 70.0% finished (Elapsed time: 0:00:00.050873)\n", " --> 75.0% finished (Elapsed time: 0:00:00.046865)\n", " --> 80.0% finished (Elapsed time: 0:00:00.049715)\n", " --> 85.0% finished (Elapsed time: 0:00:00.041121)\n", " --> 90.0% finished (Elapsed time: 0:00:00.041299)\n", " --> 95.0% finished (Elapsed time: 0:00:00.042701)\n", " --> 100.0% finished (Elapsed time: 0:00:00.045403)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000025)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000212)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.024183)\n", " --> 10.1% finished (Elapsed time: 0:00:00.024883)\n", " --> 15.2% finished (Elapsed time: 0:00:00.027156)\n", " --> 20.2% finished (Elapsed time: 0:00:00.027437)\n", " --> 25.3% finished (Elapsed time: 0:00:00.024036)\n", " --> 30.3% finished (Elapsed time: 0:00:00.028445)\n", " --> 35.4% finished (Elapsed time: 0:00:00.033463)\n", " --> 40.4% finished (Elapsed time: 0:00:00.029384)\n", " --> 45.5% finished (Elapsed time: 0:00:00.030740)\n", " --> 50.5% finished (Elapsed time: 0:00:00.054497)\n", " --> 55.6% finished (Elapsed time: 0:00:00.035789)\n", " --> 60.6% finished (Elapsed time: 0:00:00.037901)\n", " --> 65.7% finished (Elapsed time: 0:00:00.040658)\n", " --> 70.7% finished (Elapsed time: 0:00:00.037086)\n", " --> 75.8% finished (Elapsed time: 0:00:00.026286)\n", " --> 80.8% finished (Elapsed time: 0:00:00.024660)\n", " --> 85.6% finished (Elapsed time: 0:00:00.019222)\n", " --> 90.4% finished (Elapsed time: 0:00:00.019211)\n", " --> 95.2% finished (Elapsed time: 0:00:00.021707)\n", " --> 100.0% finished (Elapsed time: 0:00:00.024192)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000008)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000125)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 4.001362e-13 3.707977e-14 1.733448e-13 7.841342e-14\n", " 1.000000e+00 7.005097e-20 -9.717656e-21 7.190677e-20 4.446103e-20\n", " 2.000000e+00 4.075664e-20 -9.852199e-23 -3.428085e-22 -3.814385e-21\n", " 3.000000e+00 4.947991e-20 -4.053609e-25 -2.277271e-24 -1.529442e-20\n", " 4.000000e+00 1.129408e-19 3.407879e-27 -4.624618e-26 -8.378697e-20\n", " 5.000000e+00 -1.316586e-19 -6.310887e-30 -1.514613e-28 -4.790714e-20\n", " 6.000000e+00 -4.001363e-13 -3.707976e-14 -1.733449e-13 -7.841331e-14\n", "Calculation of spin current finished (2024-08-16 14:18:52)\n", "Elapsed time----------------------------: 0:00:01.769522\n", "\n", "\n", "<<< Batch 7/7 >>>\n", "JunPy version---------------------------: 0.15.0.post29+ga5b3260\n", "Parallelization information\n", " BLAS Vendor-----------------------------: MKL\n", " Total number of MPI processes-----------: 1\n", " OMP_NUM_THREADS-------------------------: 1\n", " MKL_NUM_THREADS-------------------------: unset\n", " OPENBLAS_NUM_THREADS--------------------: unset\n", "Calculating spin current... (2024-08-16 14:18:52)\n", " Device information\n", " bias (mu2-mu1)--------------------------: 0.1\n", " central.numberOfSites-------------------: 7\n", " central.spinType------------------------: SpinType.GeneralSpin\n", " lead1.numberOfSites---------------------: 1\n", " lead1.spinType--------------------------: SpinType.GeneralSpin\n", " lead1.direction-------------------------: -3\n", " lead1.temperature-----------------------: 0\n", " lead1.chemicalPotential-----------------: 0\n", " lead2.numberOfSites---------------------: 1\n", " lead2.spinType--------------------------: SpinType.GeneralSpin\n", " lead2.direction-------------------------: 3\n", " lead2.temperature-----------------------: 0\n", " lead2.chemicalPotential-----------------: 0.1\n", " Energy sampling (equilibrium)\n", " samplingName----------------------------: SemiCircleContourEnergySampling\n", " range-----------------------------------: [-3.0000e+01+7.3317e-02j, 4.9821e-02+7.3317e-02j]\n", " number----------------------------------: 30\n", " temperature-----------------------------: 0.0\n", " chemicalPotential-----------------------: 0.05\n", " circlePoints----------------------------: 30\n", " lowestEnergy----------------------------: -30\n", " Energy sampling (non-equilibrium)\n", " samplingName----------------------------: CustomSampling\n", " range-----------------------------------: [0.0000e+00, 1.0000e-01]\n", " number----------------------------------: 11\n", " K-space sampling\n", " samplingName----------------------------: SymmetryKspaceSampling\n", " gridNumber------------------------------: (15, 15, 1)\n", " isTimeReversalSymmetry------------------: True\n", " numReducedKpoints-----------------------: 36\n", " Runtime message\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.0% finished (Elapsed time: 0:00:00.068932)\n", " --> 10.0% finished (Elapsed time: 0:00:00.067529)\n", " --> 15.0% finished (Elapsed time: 0:00:00.062297)\n", " --> 20.0% finished (Elapsed time: 0:00:00.088349)\n", " --> 25.0% finished (Elapsed time: 0:00:00.053044)\n", " --> 30.0% finished (Elapsed time: 0:00:00.053185)\n", " --> 35.0% finished (Elapsed time: 0:00:00.054791)\n", " --> 40.0% finished (Elapsed time: 0:00:00.053539)\n", " --> 45.0% finished (Elapsed time: 0:00:00.051931)\n", " --> 50.0% finished (Elapsed time: 0:00:00.051415)\n", " --> 55.0% finished (Elapsed time: 0:00:00.053142)\n", " --> 60.0% finished (Elapsed time: 0:00:00.053752)\n", " --> 65.0% finished (Elapsed time: 0:00:00.053321)\n", " --> 70.0% finished (Elapsed time: 0:00:00.053156)\n", " --> 75.0% finished (Elapsed time: 0:00:00.052182)\n", " --> 80.0% finished (Elapsed time: 0:00:00.051744)\n", " --> 85.0% finished (Elapsed time: 0:00:00.048718)\n", " --> 90.0% finished (Elapsed time: 0:00:00.044266)\n", " --> 95.0% finished (Elapsed time: 0:00:00.045828)\n", " --> 100.0% finished (Elapsed time: 0:00:00.043957)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000010)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000102)\n", " Integrate over energy and k-space...\n", " Start MPI execution...\n", " --> 5.1% finished (Elapsed time: 0:00:00.022654)\n", " --> 10.1% finished (Elapsed time: 0:00:00.027185)\n", " --> 15.2% finished (Elapsed time: 0:00:00.023175)\n", " --> 20.2% finished (Elapsed time: 0:00:00.023599)\n", " --> 25.3% finished (Elapsed time: 0:00:00.023941)\n", " --> 30.3% finished (Elapsed time: 0:00:00.027118)\n", " --> 35.4% finished (Elapsed time: 0:00:00.021018)\n", " --> 40.4% finished (Elapsed time: 0:00:00.023982)\n", " --> 45.5% finished (Elapsed time: 0:00:00.025618)\n", " --> 50.5% finished (Elapsed time: 0:00:00.023352)\n", " --> 55.6% finished (Elapsed time: 0:00:00.021421)\n", " --> 60.6% finished (Elapsed time: 0:00:00.022838)\n", " --> 65.7% finished (Elapsed time: 0:00:00.022676)\n", " --> 70.7% finished (Elapsed time: 0:00:00.024514)\n", " --> 75.8% finished (Elapsed time: 0:00:00.020605)\n", " --> 80.8% finished (Elapsed time: 0:00:00.022849)\n", " --> 85.6% finished (Elapsed time: 0:00:00.021263)\n", " --> 90.4% finished (Elapsed time: 0:00:00.017408)\n", " --> 95.2% finished (Elapsed time: 0:00:00.020530)\n", " --> 100.0% finished (Elapsed time: 0:00:00.018630)\n", " Wait for other processes...\n", " --> finished (Elapsed time: 0:00:00.000022)\n", " Gather results from other processes...\n", " --> finished (Elapsed time: 0:00:00.000158)\n", " Report of the intra-atomic spin current accumulation\n", " Site A0_intra_eV Ax_intra_eV Ay_intra_eV Az_intra_eV\n", " 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 1.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 2.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 3.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 4.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 5.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " 6.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00\n", " Report of the inter-atomic spin current accumulation\n", " Site A0_inter_eV Ax_inter_eV Ay_inter_eV Az_inter_eV\n", " 0.000000e+00 3.887814e-13 9.081927e-30 4.245725e-29 6.847783e-14\n", " 1.000000e+00 6.755973e-20 -5.043559e-36 6.497792e-38 9.921997e-20\n", " 2.000000e+00 1.082051e-20 9.433059e-39 1.221562e-38 1.929087e-20\n", " 3.000000e+00 -2.249925e-20 -2.202183e-40 7.417017e-40 6.833349e-20\n", " 4.000000e+00 1.043564e-20 3.365919e-42 1.345247e-42 -8.441159e-20\n", " 5.000000e+00 -3.248664e-20 4.484155e-44 2.802597e-44 1.151540e-20\n", " 6.000000e+00 -3.887814e-13 -9.081922e-30 -4.245725e-29 -6.847794e-14\n", "Calculation of spin current finished (2024-08-16 14:18:54)\n", "Elapsed time----------------------------: 0:00:01.587309\n" ] } ], "source": [ "runner_angle = jp.AngleBatchRunner(\n", " angles=np.linspace(0, np.pi, 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"text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "# shape: (#biases, #interfaces, #spin)\n", "interfacial_current = runner_angle.get_by_attribute('interfacial_spin_current')\n", "\n", "# 6th interface\n", "interface = 5\n", "interfacial_current_n = interfacial_current[:,interface,:]\n", "\n", "plt.plot(runner_angle.angles/np.pi*180, interfacial_current_n, '.-')\n", "plt.title(f'interface = {interface}')\n", "plt.xlabel('Angle (deg.)')\n", "plt.ylabel('Spin current (eV)')\n", "plt.legend(['Q0', 'Qx', 'Qy', 'Qz'])\n", "plt.xticks(runner_angle.angles/np.pi*180)\n", "plt.grid()\n", "plt.show()" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.10.13" } }, "nbformat": 4, "nbformat_minor": 4 }