Add ZnTe example

example/zb-ZnTe-PBEsol/README

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+Zincblende ZnTe
+Forces and NAC params were calculated using VASP code.
+PBEsol, 500eV PW-cutoff, 2x2x2 supercell and 2x2x2 off-Gamma k-point mesh for supercells.

example/zb-ZnTe-PBEsol/launch_phono3py_ZnTe_PBEsol_222.py

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+import copy
+from phonopy.interface.vasp import read_vasp_from_strings
+from aiida.manage.configuration import load_profile
+from aiida.orm import Int, Float, Bool, Str, load_node, QueryBuilder
+from aiida.plugins import DataFactory, WorkflowFactory
+from aiida.engine import run, submit
+from aiida_phonopy.common.utils import phonopy_atoms_to_structure
+
+load_profile()
+
+Dict = DataFactory('dict')
+
+
+def get_settings(cutoff_energy, is_nac=False):
+    unitcell_str = """  Zn Te
+   1.0
+     6.0653118499999996    0.0000000000000000    0.0000000000000000
+     0.0000000000000000    6.0653118499999996    0.0000000000000000
+     0.0000000000000000    0.0000000000000000    6.0653118499999996
+ Zn Te
+   4   4
+Direct
+   0.0000000000000000  0.0000000000000000  0.0000000000000000
+   0.0000000000000000  0.5000000000000000  0.5000000000000000
+   0.5000000000000000  0.0000000000000000  0.5000000000000000
+   0.5000000000000000  0.5000000000000000  0.0000000000000000
+   0.2500000000000000  0.2500000000000000  0.7500000000000000
+   0.2500000000000000  0.7500000000000000  0.2500000000000000
+   0.7500000000000000  0.2500000000000000  0.2500000000000000
+   0.7500000000000000  0.7500000000000000  0.7500000000000000"""
+
+    cell = read_vasp_from_strings(unitcell_str)
+    structure = phonopy_atoms_to_structure(cell)
+
+    base_incar_dict = {
+        'PREC': 'Accurate',
+        'IBRION': -1,
+        'EDIFF': 1e-8,
+        'NELMIN': 5,
+        'NELM': 100,
+        'ENCUT': cutoff_energy,
+        'IALGO': 38,
+        'ISMEAR': 0,
+        'SIGMA': 0.01,
+        'GGA' : 'PS',
+        'LREAL': False,
+        'lcharg': False,
+        'lwave': False,
+    }
+
+    code_string = 'vasp544mpi@nancy'
+    resources = {'parallel_env': 'mpi*', 'tot_num_mpiprocs': 24}
+
+    base_config = {'code_string': code_string,
+                   'potential_family': 'PBE.54',
+                   'potential_mapping': {'Zn': 'Zn', 'Te': 'Te'},
+                   'options': {'resources': resources,
+                               'max_wallclock_seconds': 3600 * 10}}
+    base_parser_settings = {'add_energies': True,
+                            'add_forces': True,
+                            'add_stress': True}
+    forces_config = base_config.copy()
+    kpoints_mesh = [2, 2, 2]
+    forces_config.update({'kpoints_mesh': kpoints_mesh, 
+                          'kpoints_offset': [0.5, 0.5, 0.5],
+                          'parser_settings': base_parser_settings,
+                          'parameters': {'incar': base_incar_dict.copy()}})
+    forces_config['parameters']['incar']['NPAR'] = 4
+    nac_config = {'code_string': code_string,
+                  'potential_family': 'PBE.54',
+                  'potential_mapping': {'Zn': 'Zn', 'Te': 'Te'},
+                  'options': {'resources': resources,
+                              'max_wallclock_seconds': 3600 * 10}}
+    nac_parser_settings = {'add_born_charges': True,
+                           'add_dielectrics': True}
+    nac_parser_settings.update(base_parser_settings)
+    nac_incar_dict = {'lepsilon': True}
+    nac_incar_dict.update(base_incar_dict.copy())
+    nac_config.update({'kpoints_mesh': [8, 8, 8], 
+                       'kpoints_offset': [0.5, 0.5, 0.5],
+                       'parser_settings': nac_parser_settings,
+                       'parameters': {'incar': nac_incar_dict}})
+    phonon_settings = {'supercell_matrix': [2, 2, 2],
+                       'distance': 0.03}
+    if is_nac:
+        phonon_settings['is_nac'] = is_nac
+
+    return structure, forces_config, nac_config, phonon_settings
+
+
+def launch_phono3py(cutoff_energy=350, is_nac=False):
+    structure, forces_config, nac_config, phonon_settings = get_settings(
+        cutoff_energy, is_nac)
+    Phono3pyWorkChain = WorkflowFactory('phonopy.phono3py')
+    builder = Phono3pyWorkChain.get_builder()
+    builder.structure = structure
+    builder.calculator_settings = Dict(dict={'forces': forces_config,
+                                             'nac': nac_config})
+    builder.run_phono3py = Bool(False)
+    builder.remote_phono3py = Bool(False)
+    builder.code_string = Str('phonopy@nancy')
+    builder.phonon_settings = Dict(dict=phonon_settings)
+    builder.symmetry_tolerance = Float(1e-5)
+    builder.options = Dict(dict=forces_config['options'])
+    dim = phonon_settings['supercell_matrix']
+    kpoints_mesh = forces_config['kpoints_mesh']
+    label = ("ZnTe phono3py %dx%dx%d kpt %dx%dx%d PBEsol %d eV"
+             % (tuple(dim) + tuple(kpoints_mesh) + (cutoff_energy, )))
+    builder.metadata.label = label
+    builder.metadata.description = label
+
+    future = submit(builder)
+    print(label)
+    print(future)
+    print('Running workchain with pk={}'.format(future.pk))
+
+
+if __name__ == '__main__':
+    launch_phono3py(cutoff_energy=500, is_nac=True)