from pyiron import Project
pr = Project('SPX_CHECK_ALL')
pr.remove_jobs(recursive=True)
a_Fe = 2.832
a_Al = 4.024
job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_nonmag')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.calc_static()
job.run()
The job spx_Fe_nonmag was saved and received the ID: 1
job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.structure.set_initial_magnetic_moments([2, 2])
job.calc_static()
job.run()
The job spx_Fe_ferro was saved and received the ID: 2
job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro_C')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.structure.set_initial_magnetic_moments([2, 2])
job.structure += pr.create_atoms(elements=['C'], positions=[[0, 0, 0.5*a_Fe]], magmoms=[0])
job.calc_static()
job.run()
The job spx_Fe_ferro_C was saved and received the ID: 3
job = pr.create_job(pr.job_type.Sphinx, 'spx_Al')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.calc_static()
job.run()
The job spx_Al was saved and received the ID: 4
job = job.restart()
job.run()
The job spx_Al_restart was saved and received the ID: 5
job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_minimize')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.structure.positions[0,0] += 0.01
job.calc_minimize()
job.run()
The job spx_Al_minimize was saved and received the ID: 6
job = pr.create_job(pr.job_type.Sphinx, 'spx_check_overlap')
job.structure = pr.create_structure('Fe', 'bcc', 2.832)
job.set_check_overlap(False)
job.calc_static()
job.run()
The job spx_check_overlap was saved and received the ID: 7
job = pr.create_job(pr.job_type.Sphinx, 'spx_symmetry')
job.structure = pr.create_structure('Fe', 'bcc', 2.832)
job.fix_symmetry = False
job.calc_static()
job.run()
The job spx_symmetry was saved and received the ID: 8
job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro_constraint')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.structure.set_initial_magnetic_moments([2, 2])
job.fix_spin_constraint = True
job.calc_static()
job.run()
The job spx_Fe_ferro_constraint was saved and received the ID: 9
job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_submit')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.calc_static()
# job.server.queue = 'impi_hy'
job.run()
The job spx_Al_submit was saved and received the ID: 10
job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_save_memory')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.input['SaveMemory'] = True
job.calc_static()
job.run()
The job spx_Al_save_memory was saved and received the ID: 11
job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_interactive')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.structure.positions[0,0] += 0.01
job.server.run_mode.interactive = True
job.calc_static()
minim = pr.create_job(pr.job_type.SxExtOptInteractive, 'sxextopt_Al')
minim.ref_job = job
minim.run()
The job sxextopt_Al was saved and received the ID: 12 The job spx_Al_interactive was saved and received the ID: 13 Ending calculation
job['output/generic/dft/bands_e_fermi']
array([6.041038, 5.85493 , 5.854974, 5.854982, 5.855377, 5.855084, 5.855078, 5.854986, 5.854775, 5.854941, 5.854247, 5.854506, 5.841481, 5.842393, 5.854424, 5.853549, 5.853233, 5.853254])
pr.remove(enable=True)