""" @package pmsco.projects.fcc scattering calculation project for the (111) surface of an arbitrary face-centered cubic crystal @author Matthias Muntwiler, matthias.muntwiler@psi.ch @copyright (c) 2015-22 by Paul Scherrer Institut @n Licensed under the Apache License, Version 2.0 (the "License"); @n you may not use this file except in compliance with the License. You may obtain a copy of the License at http://www.apache.org/licenses/LICENSE-2.0 """ import logging import math import numpy as np import periodictable as pt # noinspection PyUnresolvedReferences from pmsco.calculators.calculator import InternalAtomicCalculator # noinspection PyUnresolvedReferences from pmsco.calculators.edac import EdacCalculator # noinspection PyUnresolvedReferences from pmsco.calculators.phagen.runner import PhagenCalculator # noinspection PyUnresolvedReferences from pmsco.cluster import Cluster, ClusterGenerator # noinspection PyUnresolvedReferences import pmsco.elements.bindingenergy from pmsco.graphics.scan import render_scan from pmsco.project import Project, ModelSpace, CalculatorParams # noinspection PyUnresolvedReferences from pmsco.scan import ScanKey, ScanLoader, ScanCreator # noinspection PyUnresolvedReferences from pmsco.dispatch import CalcID from pmsco.helpers import BraceMessage as BMsg logger = logging.getLogger(__name__) class FCC111Project(Project): def __init__(self): """ initialize a project instance the element attribute must be set directly after creation, e.g. via run-file. unlike previous versions, the current version of this class does not define a scan_dict. the scans should be declared in the run-file using the ScanLoader and ScanCreator classes. the demo_holo_scan.etpi and demo_alpha_scan.etpai files can be used as templates. """ super(FCC111Project, self).__init__() self.element = "Ni" self.scan_dict = {} self.phase_files = {} self.rme_files = {} def create_cluster(self, model, index): """ calculate a specific set of atom positions given the optimizable parameters. @param model (dict) optimizable parameters @arg model['dlat'] bulk lattice constant in Angstrom @arg model['dl1l2'] distance between top and second layer (may deviate from bulk) @arg model['rmax'] cluster radius @arg model['phi'] azimuthal rotation angle in degrees """ clu = Cluster() clu.comment = "{0} {1}".format(self.__class__, index) clu.set_rmax(model['rmax']) # fcc lattice constant a_lat = model['dlat'] # surface lattice constant of the (111) surface a_surf = a_lat / math.sqrt(2.0) # lattice vectors # a1 and a2 span the (111) surface a1 = np.array((a_surf, 0.0, 0.0)) a2 = np.array((a_surf / 2.0, a_surf * math.sqrt(3.0) / 2.0, 0.0)) a3 = np.array((0.0, a_surf * math.sqrt(3.0) / 3.0, a_lat * math.sqrt(3.0) / 3)) a_l1 = np.array((0.0, 0.0, 0.0)) a_l2 = np.array(((a1[0] + a2[0]) * 2.0 / 3.0, (a1[1] + a2[1]) * 2.0 / 3.0, -(model['dl1l2']))) a_l3 = np.array(((a1[0] + a2[0]) / 3.0, (a1[1] + a2[1]) / 3.0, -(a3[2] + model['dl1l2']))) a_bulk = np.array((0.0, 0.0, -(2.0 * a3[2] + model['dl1l2']))) clu.add_layer(self.element, a_l1, a1, a2) clu.add_layer(self.element, a_l2, a1, a2) clu.add_layer(self.element, a_l3, a1, a2) clu.add_bulk(self.element, a_bulk, a1, a2, a3, a_bulk[2] + 0.01) clu.set_emitter(a_l1) clu.rotate_z(model['phi']) return clu def create_params(self, model, index): """ set a specific set of parameters given the optimizable parameters. par = optimizable parameters par['V0'] = inner potential par['Zsurf'] = position of surface """ params = CalculatorParams() params.title = "fcc(111)" params.comment = "{0} {1}".format(self.__class__, index) params.cluster_file = "" params.output_file = "" initial_state = self.scans[index.scan].initial_state params.initial_state = initial_state emitter = self.scans[index.scan].emitter params.binding_energy = pt.elements.symbol(emitter).binding_energy[initial_state] params.polarization = "H" params.z_surface = model['Zsurf'] params.inner_potential = model['V0'] params.work_function = 4.5 params.polar_incidence_angle = 60.0 params.azimuthal_incidence_angle = 0.0 params.angular_resolution = 5.0 params.experiment_temperature = 300.0 params.debye_temperature = 400.0 if self.phase_files: state = emitter + initial_state try: params.phase_files = self.phase_files[state] except KeyError: params.phase_files = {} logger.warning("no phase files found for {} - using default calculator".format(state)) params.rme_files = {} params.rme_minus_value = 0.1 params.rme_minus_shift = 0.0 params.rme_plus_value = 1.0 params.rme_plus_shift = 0.0 # edac_interface only params.emitters = [] params.lmax = 15 params.dmax = 5.0 params.orders = [25] # params.phase_output_classes = self.cluster_generator.create_cluster(model, index).get_atom_count() return params def create_model_space(self): """ define the model space of the optimization parameters. """ dom = ModelSpace() if self.mode == "single": dom.add_param('rmax', 5.00, 5.00, 15.00, 2.50) dom.add_param('phi', 0.00, 0.00, 0.00, 0.00) dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10) dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05) dom.add_param('V0', 10.00, 0.00, 20.00, 1.00) dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50) elif self.mode == "swarm": dom.add_param('rmax', 7.50, 5.00, 15.00, 2.50) dom.add_param('phi', 0.00, 0.00, 0.00, 0.00) dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10) dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05) dom.add_param('V0', 10.00, 0.00, 20.00, 1.00) dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50) elif self.mode == "grid": dom.add_param('rmax', 7.50, 5.00, 15.00, 2.50) dom.add_param('phi', 0.00, 0.00, 0.00, 0.00) dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10) dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05) dom.add_param('V0', 10.00, 0.00, 20.00, 1.00) dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50) else: dom.add_param('rmax', 7.50, 5.00, 15.00, 2.50) dom.add_param('phi', 0.00, 0.00, 0.00, 0.00) dom.add_param('dlat', 3.52, 2.00, 5.00, 0.10) dom.add_param('dl1l2', 2.03, 1.80, 2.20, 0.05) dom.add_param('V0', 10.00, 0.00, 20.00, 1.00) dom.add_param('Zsurf', 1.00, 0.00, 2.00, 0.50) return dom