def test_static_constructors(self): kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0]) self.assertEqual(kpoints.style, "Gamma") self.assertEqual(kpoints.kpts, [[3, 3, 3]]) kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0]) self.assertEqual(kpoints.style, "Monkhorst") self.assertEqual(kpoints.kpts, [[2, 2, 2]]) kpoints = Kpoints.automatic(100) self.assertEqual(kpoints.style, "Automatic") self.assertEqual(kpoints.kpts, [[100]]) filepath = os.path.join(test_dir, 'POSCAR') poscar = Poscar.from_file(filepath) kpoints = Kpoints.automatic_density(poscar.structure, 500) self.assertEqual(kpoints.kpts, [[2, 4, 4]]) self.assertEqual(kpoints.style, "Monkhorst") kpoints = Kpoints.automatic_density(poscar.structure, 500, True) self.assertEqual(kpoints.style, "Gamma") kpoints = Kpoints.automatic_density_by_vol(poscar.structure, 1000) self.assertEqual(kpoints.kpts, [[6, 11, 13]]) self.assertEqual(kpoints.style, "Gamma") s = poscar.structure s.make_supercell(3) kpoints = Kpoints.automatic_density(s, 500) self.assertEqual(kpoints.kpts, [[1, 1, 1]]) self.assertEqual(kpoints.style, "Gamma")
def get_kpoints(self, structure): """ Writes out a KPOINTS file using the automated gamma grid method. VASP crashes GW calculations on none gamma centered meshes. """ if self.sort_structure: structure = structure.get_sorted_structure() dens = int(self.kpoints_settings['grid_density']) if dens == 1: return Kpoints.gamma_automatic() else: return Kpoints.automatic_gamma_density(structure, dens)
def get_kpoints(self, structure): """ Writes out a KPOINTS file using the automated gamma grid method. VASP crashes GW calculations on none gamma centered meshes. """ if self.sort_structure: structure = structure.get_sorted_structure() dens = int(self.kpoints_settings['grid_density']) if dens == 1: return Kpoints.gamma_automatic() else: return Kpoints.automatic_gamma_density(structure, dens)
def test_static_constructors(self): kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0]) self.assertEqual(kpoints.style, "Gamma") self.assertEqual(kpoints.kpts, [[3, 3, 3]]) kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0]) self.assertEqual(kpoints.style, "Monkhorst") self.assertEqual(kpoints.kpts, [[2, 2, 2]]) kpoints = Kpoints.automatic(100) self.assertEqual(kpoints.style, "Automatic") self.assertEqual(kpoints.kpts, [[100]]) filepath = os.path.join(test_dir, "POSCAR") poscar = Poscar.from_file(filepath) kpoints = Kpoints.automatic_density(poscar.structure, 500) self.assertEqual(kpoints.kpts, [[2, 3, 4]])
def test_static_constructors(self): kpoints = Kpoints.gamma_automatic([3, 3, 3], [0, 0, 0]) self.assertEqual(kpoints.style, "Gamma") self.assertEqual(kpoints.kpts, [[3, 3, 3]]) kpoints = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0]) self.assertEqual(kpoints.style, "Monkhorst") self.assertEqual(kpoints.kpts, [[2, 2, 2]]) kpoints = Kpoints.automatic(100) self.assertEqual(kpoints.style, "Automatic") self.assertEqual(kpoints.kpts, [[100]]) filepath = os.path.join(test_dir, 'POSCAR') poscar = Poscar.from_file(filepath) kpoints = Kpoints.automatic_density(poscar.structure, 500) self.assertEqual(kpoints.kpts, [[2, 3, 4]])
def get_kpoints(self, structure): return Kpoints.gamma_automatic()
def from_previous_vasp_run(previous_vasp_dir, output_dir='.', user_incar_settings=None, make_dir_if_not_present=True): """ Generate a set of Vasp input files for static calculations from a directory of previous Vasp run. Args: previous_vasp_dir: The directory contains the outputs(vasprun.xml and OUTCAR) of previous vasp run. output_dir: The directory to write the VASP input files for the static calculations. Default to write in the current directory. make_dir_if_not_present: Set to True if you want the directory (and the whole path) to be created if it is not present. """ try: vasp_run = Vasprun(os.path.join(previous_vasp_dir, "vasprun.xml"), parse_dos=False, parse_eigen=None) outcar = Outcar(os.path.join(previous_vasp_dir, "OUTCAR")) previous_incar = vasp_run.incar previous_kpoints = vasp_run.kpoints previous_final_structure = vasp_run.final_structure except: traceback.format_exc() raise RuntimeError("Can't get valid results from previous run") structure = MPStaticVaspInputSet.get_structure(vasp_run, outcar) mpsvip = MPStaticVaspInputSet() mpsvip.write_input(structure, output_dir, make_dir_if_not_present) #new_incar = Incar.from_file(os.path.join(output_dir, "INCAR")) new_incar = mpsvip.get_incar(structure) # Use previous run INCAR and override necessary parameters previous_incar.update({"IBRION": -1, "ISMEAR": -5, "LAECHG": True, "LCHARG": True, "LORBIT": 11, "LVHAR": True, "LWAVE": False, "NSW": 0, "ICHARG": 0}) for incar_key in ["MAGMOM", "NUPDOWN"]: if new_incar.get(incar_key, None): previous_incar.update({incar_key: new_incar[incar_key]}) else: previous_incar.pop(incar_key, None) # use new LDAUU when possible b/c the Poscar might have changed # representation if previous_incar.get('LDAU'): u = previous_incar.get('LDAUU', []) j = previous_incar.get('LDAUJ', []) if sum([u[x] - j[x] for x, y in enumerate(u)]) > 0: for tag in ('LDAUU', 'LDAUL', 'LDAUJ'): previous_incar.update({tag: new_incar[tag]}) # Compare ediff between previous and staticinputset values, # choose the tighter ediff previous_incar.update({"EDIFF": min(previous_incar.get("EDIFF", 1), new_incar["EDIFF"])}) # add user settings if user_incar_settings: previous_incar.update(user_incar_settings) previous_incar.write_file(os.path.join(output_dir, "INCAR")) # Prefer to use k-point scheme from previous run previous_kpoints_density = np.prod(previous_kpoints.kpts[0]) / \ previous_final_structure.lattice.reciprocal_lattice.volume new_kpoints_density = max(previous_kpoints_density, 90) new_kpoints = mpsvip.get_kpoints(structure, kpoints_density=new_kpoints_density) if previous_kpoints.style[0] != new_kpoints.style[0]: if previous_kpoints.style[0] == "M" and \ SymmetryFinder(structure, 0.01).get_lattice_type() != \ "hexagonal": k_div = (kp + 1 if kp % 2 == 1 else kp for kp in new_kpoints.kpts[0]) Kpoints.monkhorst_automatic(k_div). \ write_file(os.path.join(output_dir, "KPOINTS")) else: Kpoints.gamma_automatic(new_kpoints.kpts[0]). \ write_file(os.path.join(output_dir, "KPOINTS")) else: new_kpoints.write_file(os.path.join(output_dir, "KPOINTS"))
def get_kpoints(self, structure): return Kpoints.gamma_automatic()
def from_previous_vasp_run(previous_vasp_dir, output_dir='.', user_incar_settings=None, make_dir_if_not_present=True): """ Generate a set of Vasp input files for static calculations from a directory of previous Vasp run. Args: previous_vasp_dir: The directory contains the outputs(vasprun.xml and OUTCAR) of previous vasp run. output_dir: The directory to write the VASP input files for the static calculations. Default to write in the current directory. make_dir_if_not_present: Set to True if you want the directory (and the whole path) to be created if it is not present. """ try: vasp_run = Vasprun(os.path.join(previous_vasp_dir, "vasprun.xml"), parse_dos=False, parse_eigen=None) outcar = Outcar(os.path.join(previous_vasp_dir, "OUTCAR")) previous_incar = vasp_run.incar previous_kpoints = vasp_run.kpoints previous_final_structure = vasp_run.final_structure except: traceback.format_exc() raise RuntimeError("Can't get valid results from previous run") structure = MPStaticVaspInputSet.get_structure(vasp_run, outcar) mpsvip = MPStaticVaspInputSet() mpsvip.write_input(structure, output_dir, make_dir_if_not_present) #new_incar = Incar.from_file(os.path.join(output_dir, "INCAR")) new_incar = mpsvip.get_incar(structure) # Use previous run INCAR and override necessary parameters previous_incar.update({ "IBRION": -1, "ISMEAR": -5, "LAECHG": True, "LCHARG": True, "LORBIT": 11, "LVHAR": True, "LWAVE": False, "NSW": 0, "ICHARG": 0 }) for incar_key in ["MAGMOM", "NUPDOWN"]: if new_incar.get(incar_key, None): previous_incar.update({incar_key: new_incar[incar_key]}) else: previous_incar.pop(incar_key, None) # use new LDAUU when possible b/c the Poscar might have changed # representation if previous_incar.get('LDAU'): u = previous_incar.get('LDAUU', []) j = previous_incar.get('LDAUJ', []) if sum([u[x] - j[x] for x, y in enumerate(u)]) > 0: for tag in ('LDAUU', 'LDAUL', 'LDAUJ'): previous_incar.update({tag: new_incar[tag]}) # Compare ediff between previous and staticinputset values, # choose the tighter ediff previous_incar.update( {"EDIFF": min(previous_incar.get("EDIFF", 1), new_incar["EDIFF"])}) # add user settings if user_incar_settings: previous_incar.update(user_incar_settings) previous_incar.write_file(os.path.join(output_dir, "INCAR")) # Prefer to use k-point scheme from previous run previous_kpoints_density = np.prod(previous_kpoints.kpts[0]) / \ previous_final_structure.lattice.reciprocal_lattice.volume new_kpoints_density = max(previous_kpoints_density, 90) new_kpoints = mpsvip.get_kpoints(structure, kpoints_density=new_kpoints_density) if previous_kpoints.style[0] != new_kpoints.style[0]: if previous_kpoints.style[0] == "M" and \ SymmetryFinder(structure, 0.01).get_lattice_type() != \ "hexagonal": k_div = (kp + 1 if kp % 2 == 1 else kp for kp in new_kpoints.kpts[0]) Kpoints.monkhorst_automatic(k_div). \ write_file(os.path.join(output_dir, "KPOINTS")) else: Kpoints.gamma_automatic(new_kpoints.kpts[0]). \ write_file(os.path.join(output_dir, "KPOINTS")) else: new_kpoints.write_file(os.path.join(output_dir, "KPOINTS"))
def from_previous_vasp_run(previous_vasp_dir, output_dir='.', user_incar_settings=None, make_dir_if_not_present=True, kpoints_density=90, sym_prec=0.1): """ Generate a set of Vasp input files for static calculations from a directory of previous Vasp run. Args: previous_vasp_dir (str): Directory containing the outputs( vasprun.xml and OUTCAR) of previous vasp run. output_dir (str): Directory to write the VASP input files for the static calculations. Defaults to current directory. make_dir_if_not_present (bool): Set to True if you want the directory (and the whole path) to be created if it is not present. kpoints_density (int): kpoints density for the reciprocal cell of structure. Might need to increase the default value when calculating metallic materials. sym_prec (float): Tolerance for symmetry finding """ # Read input and output from previous run try: vasp_run = Vasprun(os.path.join(previous_vasp_dir, "vasprun.xml"), parse_dos=False, parse_eigen=None) outcar = Outcar(os.path.join(previous_vasp_dir, "OUTCAR")) previous_incar = vasp_run.incar previous_kpoints = vasp_run.kpoints except: traceback.format_exc() raise RuntimeError("Can't get valid results from previous run") mpsvip = MPStaticVaspInputSet(kpoints_density=kpoints_density, sym_prec=sym_prec) structure = mpsvip.get_structure(vasp_run, outcar) mpsvip.write_input(structure, output_dir, make_dir_if_not_present) new_incar = mpsvip.get_incar(structure) # Use previous run INCAR and override necessary parameters previous_incar.update({"IBRION": -1, "ISMEAR": -5, "LAECHG": True, "LCHARG": True, "LORBIT": 11, "LVHAR": True, "LWAVE": False, "NSW": 0, "ICHARG": 0}) for incar_key in ["MAGMOM", "NUPDOWN"]: if new_incar.get(incar_key, None): previous_incar.update({incar_key: new_incar[incar_key]}) else: previous_incar.pop(incar_key, None) # use new LDAUU when possible b/c the Poscar might have changed # representation if previous_incar.get('LDAU'): u = previous_incar.get('LDAUU', []) j = previous_incar.get('LDAUJ', []) if sum([u[x] - j[x] for x, y in enumerate(u)]) > 0: for tag in ('LDAUU', 'LDAUL', 'LDAUJ'): previous_incar.update({tag: new_incar[tag]}) # ensure to have LMAXMIX for GGA+U static run if "LMAXMIX" not in previous_incar: previous_incar.update({"LMAXMIX": new_incar["LMAXMIX"]}) # Compare ediff between previous and staticinputset values, # choose the tighter ediff previous_incar.update({"EDIFF": min(previous_incar.get("EDIFF", 1), new_incar["EDIFF"])}) # add user settings if user_incar_settings: previous_incar.update(user_incar_settings) previous_incar.write_file(os.path.join(output_dir, "INCAR")) # Perform checking on INCAR parameters if any([previous_incar.get("NSW", 0) != 0, previous_incar["IBRION"] != -1, previous_incar["LCHARG"] != True, any([sum(previous_incar["LDAUU"])<=0, previous_incar["LMAXMIX"]<4]) if previous_incar.get("LDAU") else False]): raise ValueError("Incompatible INCAR parameters!") # Prefer to use k-point scheme from previous run new_kpoints = mpsvip.get_kpoints(structure) if previous_kpoints.style[0] != new_kpoints.style[0]: if previous_kpoints.style[0] == "M" and \ SymmetryFinder(structure, 0.1).get_lattice_type() != \ "hexagonal": k_div = (kp + 1 if kp % 2 == 1 else kp for kp in new_kpoints.kpts[0]) Kpoints.monkhorst_automatic(k_div). \ write_file(os.path.join(output_dir, "KPOINTS")) else: Kpoints.gamma_automatic(new_kpoints.kpts[0]). \ write_file(os.path.join(output_dir, "KPOINTS")) else: new_kpoints.write_file(os.path.join(output_dir, "KPOINTS"))
for line in id_expgap: words=line.split() print words id_line=words[0] os.mkdir(id_line) os.chdir(id_line) s = mpr.get_structure_by_material_id(id_line) # obtain structural information from Materials Project database #print json.dumps(s.to_dict) # convert structural infomation into a dictionary and then dump to a json file user_incar_settings={"ALGO":'Normal',"EDIFF":1E-8,"ENCUT":500,"NSW":0,"LWAVE":True} mpvis = MPVaspInputSet(user_incar_settings=user_incar_settings) mpvis.get_incar(s).write_file('INCAR') # from the GW input set, get the incar parameters, generate INCAR print mpvis.get_incar(s) # kp_density = mpvis.get_kpoints(s).kpts[0] # from the GW input set, get the k-point density kpoints = Kpoints.gamma_automatic(kp_density) # generate Gamma centered k-point mesh kpoints.write_file('KPOINTS') # generate KPOINTS file mpvis.get_poscar(s).write_file('POSCAR') # generate POSCAR file mpvis.get_potcar(s).write_file('POTCAR') # generate POTCAR file os.chdir('..') id_expgap.close()