{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "This notebook shows how to use the output from VASP DFPT calculation and the phonopy interface to plot the phonon bandstructure and density of states.\n", "\n", "**Requires**: phonopy package (`pip install phonopy`)\n", "\n", "**Author**: Kiran Mathew" ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "collapsed": false }, "outputs": [], "source": [ "import os\n", "import numpy as np\n", "\n", "import pymatgen as pmg\n", "from pymatgen.io.vasp.outputs import Vasprun\n", "\n", "from phonopy import Phonopy\n", "from phonopy.structure.atoms import Atoms as PhonopyAtoms\n", "\n", "%matplotlib inline" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Set the structure" ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "collapsed": true }, "outputs": [], "source": [ "Si_primitive = PhonopyAtoms(symbols=['Si'] * 2,\n", " scaled_positions=[(0, 0, 0), (0.75, 0.5, 0.75)], \n", " cell=[[3.867422 ,0.000000, 0.000000],\n", " [1.933711, 3.349287, 0.000000],\n", " [-0.000000, -2.232856, 3.157737]])\n", "\n", "# supercell size\n", "scell = [[2,0,0],[0,2,0],[0,0,2]]" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Result from VASP DFPT calculations using the supercell structure" ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "collapsed": false }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/ray/Software/matproj/pymatgen/pymatgen/io/vasp/outputs.py:814: UserWarning: No POTCAR file with matching TITEL fields was found in /home/ray/Software/matproj/pymatgen/test_files\n", " \" was found in {}\".format(os.path.abspath(p)))\n" ] } ], "source": [ "vrun = Vasprun(os.path.join(os.path.dirname(pmg.__file__), \"..\", 'test_files', \"vasprun.xml.dfpt.phonon\"))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Initialize phonopy and set the force constants obtained from VASP" ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "collapsed": true }, "outputs": [], "source": [ "phonon = Phonopy(Si_primitive, scell)\n", "\n", "# negative sign to ensure consistency with phonopy convention\n", "phonon.set_force_constants(-vrun.force_constants)" ] }, { "cell_type": "markdown", "metadata": { "collapsed": true }, "source": [ "Define the paths for plotting the bandstructure and set them in phonopy" ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "collapsed": false }, "outputs": [ { "data": { "text/plain": [ "True" ] }, "execution_count": 5, "metadata": {}, "output_type": "execute_result" } ], "source": [ "bands = []\n", "\n", "# path 1\n", "q_start = np.array([0.5, 0.5, 0.0])\n", "q_end = np.array([0.0, 0.0, 0.0])\n", "band = []\n", "for i in range(51):\n", " band.append(q_start + (q_end - q_start) / 50 * i)\n", "bands.append(band)\n", "\n", "# path 2\n", "q_start = np.array([0.0, 0.0, 0.0])\n", "q_end = np.array([0.5, 0.0, 0.0])\n", "band = []\n", "for i in range(51):\n", " band.append(q_start + (q_end - q_start) / 50 * i)\n", "bands.append(band)\n", "\n", "phonon.set_band_structure(bands)" ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "collapsed": false }, "outputs": [ { "data": { "image/png": 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g/vvZ4jRvXm7TK1cG2rUDBgwAfv6ZW/mBA2njrVWLoYTx8VZ/MyUUWbeOptHh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\nEb/pJnamu+ceZoinZ/RoJvV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"text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "phonon.plot_band_structure().show()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Set the mesh in reciprocal space and plot DOS" ] }, { "cell_type": "code", "execution_count": 7, "metadata": { "collapsed": false }, "outputs": [ { "data": { "image/png": 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suafq5Mklvz0J9ZmKmyXF5Up4/LU4jz/natHm8VeACRNcyoNZs9yE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\nntmNf+zTbk0AAAAASUVORK5CYII=\n", "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "mesh = [31, 31, 31]\n", "phonon.set_mesh(mesh)\n", "\n", "phonon.set_total_DOS()\n", "phonon.plot_total_DOS().show()" ] }, { "cell_type": "code", "execution_count": null, "metadata": { "collapsed": true }, "outputs": [], "source": [] } ], "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": "3.5.1+" } }, "nbformat": 4, "nbformat_minor": 0 }