{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Energy volume curve\n", "## Theory \n", "Fitting the energy volume curve allows to calculate the equilibrium energy $E_0$, the equilirbium volume $V_0$, the equilibrium bulk modulus $B_0$ and its derivative $B^{'}_0$. These quantities can then be used as part of the Einstein model to get an initial prediction for the thermodynamik properties, the heat capacity $C_v$ and the free energy $F$. " ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Initialisation" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "We start by importing matplotlib, numpy and the pyiron project class. " ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "ExecuteTime": { "end_time": "2019-09-04T12:58:08.037567Z", "start_time": "2019-09-04T12:58:06.149845Z" } }, "outputs": [], "source": [ "%matplotlib inline \n", "import matplotlib.pyplot as plt\n", "import numpy as np\n", "from pyiron import Project" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "In the next step we create a project, by specifying the name of the project. In addition we remove all jobs which might exist in the project before to have a clean project for our example. " ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "ExecuteTime": { "end_time": "2019-09-04T12:58:09.049344Z", "start_time": "2019-09-04T12:58:08.040033Z" } }, "outputs": [], "source": [ "pr = Project(path='thermo')\n", "# pr.remove_jobs(recursive=True)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Atomistic structure" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "To analyse the energy volume dependence a single super cell is sufficient, so we create an iron super cell as an example." ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "ExecuteTime": { "end_time": "2019-09-04T12:58:09.222395Z", "start_time": "2019-09-04T12:58:09.051675Z" } }, "outputs": [ { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "6e07e110201e4b6385da6b4efcb68296", "version_major": 2, "version_minor": 0 }, "text/plain": [ "_ColormakerRegistry()" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "4c9afaaee5ce4619a5d352a1bc598e0c", "version_major": 2, "version_minor": 0 }, "text/plain": [ "NGLWidget()" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "basis = pr.create_structure(element='Fe', bravais_basis='bcc', lattice_constant=2.75)\n", "basis.plot3d()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Calculation\n", "Energy volume curves are commonly calculated with ab initio codes, so we use VASP in this example. But we focus on the generic commands so the same example works with any DFT code. We choose 'vasp' as job name prefix, select an energy cut off of $320 eV$ and assign the basis to the job. Afterwards we apply the corresponding strain." ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "ExecuteTime": { "end_time": "2019-09-04T12:58:12.063333Z", "start_time": "2019-09-04T12:58:09.224176Z" } }, "outputs": [], "source": [ "for strain in np.linspace(0.97, 1.03, 7):\n", " strain_str = str(strain).replace('.', '_')\n", " job_vasp_strain = pr.create_job(job_type=pr.job_type.GpawJob, job_name='gpaw_' + strain_str)\n", " job_vasp_strain.set_encut(320.0)\n", " job_vasp_strain.structure = basis.copy()\n", " job_vasp_strain.structure.set_cell(cell=basis.cell * strain ** (1/3), scale_atoms=True)\n", " job_vasp_strain.run()" ] }, { "cell_type": "markdown", "metadata": { "ExecuteTime": { "end_time": "2018-10-16T18:51:35.690791Z", "start_time": "2018-10-16T18:51:11.248Z" } }, "source": [ "As these are simple calculation, there is no need to submit them to the queuing sytem. We can confirm the status of the calculation with the job_table. If the status of each job is marked as finished, then we can continue with the next step." ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "ExecuteTime": { "end_time": "2019-09-04T12:58:12.728534Z", "start_time": "2019-09-04T12:58:12.118542Z" } }, "outputs": [ { "data": { "text/html": [ "
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28 | \n", "3604926 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:56:55.404483 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
29 | \n", "3604927 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:57:03.940368 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
30 | \n", "3604928 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:13.347542 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
31 | \n", "3604929 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:21.459612 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
32 | \n", "3604930 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:29.623085 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
33 | \n", "3604931 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:37.903535 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
34 | \n", "3604933 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:46.032614 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
35 | \n", "3604934 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:54.280901 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
36 | \n", "3604935 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:58:02.411374 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
\n", " | Parameter | \n", "Value | \n", "Comment | \n", "
---|---|---|---|
0 | \n", "num_points | \n", "11 | \n", "number of sample points | \n", "
1 | \n", "fit_type | \n", "polynomial | \n", "['polynomial', 'birch', 'birchmurnaghan', 'murnaghan', 'pouriertarantola', 'vinet'] | \n", "
2 | \n", "fit_order | \n", "3 | \n", "order of the fit polynom | \n", "
3 | \n", "vol_range | \n", "0.1 | \n", "relative volume variation around volume defined by ref_ham | \n", "
\n", " | id | \n", "status | \n", "chemicalformula | \n", "job | \n", "subjob | \n", "projectpath | \n", "project | \n", "timestart | \n", "timestop | \n", "totalcputime | \n", "computer | \n", "hamilton | \n", "hamversion | \n", "parentid | \n", "masterid | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6 | \n", "3601535 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/ | \n", "2019-09-04 13:50:31.285688 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
38 | \n", "3601804 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/ | \n", "2019-09-04 13:50:42.970024 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
45 | \n", "3602090 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/ | \n", "2019-09-04 13:50:52.350144 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
8 | \n", "3602359 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/ | \n", "2019-09-04 13:51:01.413156 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
39 | \n", "3602595 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/ | \n", "2019-09-04 13:51:10.251511 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
0 | \n", "3602869 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/ | \n", "2019-09-04 13:51:20.041600 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
4 | \n", "3603146 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/ | \n", "2019-09-04 13:51:29.741836 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
37 | \n", "3603487 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_270/ | \n", "2019-09-04 13:51:42.796905 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
5 | \n", "3603765 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_270/ | \n", "2019-09-04 13:51:53.088836 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
44 | \n", "3604021 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_270/ | \n", "2019-09-04 13:52:02.979283 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
2 | \n", "3604219 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_270/ | \n", "2019-09-04 13:52:11.921097 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
7 | \n", "3604443 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_270/ | \n", "2019-09-04 13:52:21.335934 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
3 | \n", "3604655 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_270/ | \n", "2019-09-04 13:52:31.009130 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
1 | \n", "3604768 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_270/ | \n", "2019-09-04 13:52:40.320534 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
40 | \n", "3604824 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_280/ | \n", "2019-09-04 13:52:50.470563 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
42 | \n", "3604871 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_280/ | \n", "2019-09-04 13:52:59.954797 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
43 | \n", "3604875 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_280/ | \n", "2019-09-04 13:53:09.963464 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
48 | \n", "3604880 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_280/ | \n", "2019-09-04 13:53:20.141701 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
9 | \n", "3604884 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_280/ | \n", "2019-09-04 13:53:29.324131 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
10 | \n", "3604887 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_280/ | \n", "2019-09-04 13:53:38.550641 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
19 | \n", "3604890 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_280/ | \n", "2019-09-04 13:53:48.099532 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
41 | \n", "3604896 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_290/ | \n", "2019-09-04 13:53:59.152323 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
46 | \n", "3604899 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_290/ | \n", "2019-09-04 13:54:08.057464 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
47 | \n", "3604903 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_290/ | \n", "2019-09-04 13:54:17.516512 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
11 | \n", "3604907 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_290/ | \n", "2019-09-04 13:54:26.874849 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
12 | \n", "3604910 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_290/ | \n", "2019-09-04 13:54:37.345194 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
13 | \n", "3604911 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_290/ | \n", "2019-09-04 13:54:48.785761 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
14 | \n", "3604913 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_290/ | \n", "2019-09-04 13:55:00.556380 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
15 | \n", "3604914 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_300/ | \n", "2019-09-04 13:55:10.828970 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
16 | \n", "3604915 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_300/ | \n", "2019-09-04 13:55:19.451476 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
17 | \n", "3604916 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_300/ | \n", "2019-09-04 13:55:28.235999 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
18 | \n", "3604917 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_300/ | \n", "2019-09-04 13:55:36.912405 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
20 | \n", "3604918 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_300/ | \n", "2019-09-04 13:55:46.777440 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
21 | \n", "3604919 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_300/ | \n", "2019-09-04 13:55:55.186420 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
22 | \n", "3604920 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_300/ | \n", "2019-09-04 13:56:05.185718 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
23 | \n", "3604921 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:56:14.138209 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
24 | \n", "3604922 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:56:22.072544 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
25 | \n", "3604923 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:56:30.773140 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
26 | \n", "3604924 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:56:38.738514 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
27 | \n", "3604925 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:56:46.853680 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
28 | \n", "3604926 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:56:55.404483 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
29 | \n", "3604927 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_310/ | \n", "2019-09-04 13:57:03.940368 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
30 | \n", "3604928 | \n", "finished | \n", "None | \n", "gpaw_0_97 | \n", "/gpaw_0_97 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:13.347542 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
31 | \n", "3604929 | \n", "finished | \n", "None | \n", "gpaw_0_98 | \n", "/gpaw_0_98 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:21.459612 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
32 | \n", "3604930 | \n", "finished | \n", "None | \n", "gpaw_0_99 | \n", "/gpaw_0_99 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:29.623085 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
33 | \n", "3604931 | \n", "finished | \n", "None | \n", "gpaw_1_0 | \n", "/gpaw_1_0 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:37.903535 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
34 | \n", "3604933 | \n", "finished | \n", "None | \n", "gpaw_1_01 | \n", "/gpaw_1_01 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:46.032614 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
35 | \n", "3604934 | \n", "finished | \n", "None | \n", "gpaw_1_02 | \n", "/gpaw_1_02 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:57:54.280901 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
36 | \n", "3604935 | \n", "finished | \n", "None | \n", "gpaw_1_03 | \n", "/gpaw_1_03 | \n", "/cmmc/u/ | \n", "janj/pyiron/projects/2019/2019-09-04-website-examples/thermo/encut_320/ | \n", "2019-09-04 13:58:02.411374 | \n", "None | \n", "None | \n", "janj@cmmc001#1 | \n", "GpawJob | \n", "None | \n", "None | \n", "None | \n", "
\n", " | volume | \n", "energy | \n", "error | \n", "id | \n", "equilibrium_b_prime | \n", "equilibrium_bulk_modulus | \n", "equilibrium_energy | \n", "equilibrium_volume | \n", "
---|---|---|---|---|---|---|---|---|
0 | \n", "20.172969 | \n", "-16.576797 | \n", "0.0 | \n", "3606075 | \n", "-8.102283 | \n", "359.180621 | \n", "-16.623924 | \n", "21.172823 | \n", "
1 | \n", "20.380937 | \n", "-16.593942 | \n", "0.0 | \n", "3606084 | \n", "-8.102283 | \n", "359.180621 | \n", "-16.623924 | \n", "21.172823 | \n", "
2 | \n", "20.588906 | \n", "-16.607049 | \n", "0.0 | \n", "3606089 | \n", "-8.102283 | \n", "359.180621 | \n", "-16.623924 | \n", "21.172823 | \n", "
3 | \n", "20.796875 | \n", "-16.616336 | \n", "0.0 | \n", "3606092 | \n", "-8.102283 | \n", "359.180621 | \n", "-16.623924 | \n", "21.172823 | \n", "
4 | \n", "21.004844 | \n", "-16.622714 | \n", "0.0 | \n", "3606099 | \n", "-8.102283 | \n", "359.180621 | \n", "-16.623924 | \n", "21.172823 | \n", "
5 | \n", "21.212813 | \n", "-16.623909 | \n", "0.0 | \n", "3606106 | \n", "-8.102283 | \n", "359.180621 | \n", "-16.623924 | \n", "21.172823 | \n", "
6 | \n", "21.420781 | \n", "-16.620513 | \n", "0.0 | \n", "3606112 | \n", "-8.102283 | \n", "359.180621 | \n", "-16.623924 | \n", "21.172823 | \n", "