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import os
import ase.db
from ase import Atoms
from ase.build import niggli_reduce
from ase.io import read
def dcdft():
"""Create delta-codes-DFT collection.
Data from: https://github.com/molmod/DeltaCodesDFT
"""
os.environ['USER'] = 'ase'
con = ase.db.connect('dcdft.json')
with open('history/exp.txt') as fd:
lines = fd.readlines()
experiment = {}
for line in lines[2:-1]:
words = line.split()
print(words)
experiment[words[0]] = [float(word) for word in words[1:]]
with open('WIEN2k.txt') as fd:
lines = fd.readlines()
for line in lines[2:73]:
words = line.split()
symbol = words.pop(0)
vol, B, Bp = (float(x) for x in words)
filename = f'primCIFs/{symbol}.cif'
atoms = read(filename)
if symbol in ['Li', 'Na']:
niggli_reduce(atoms)
M = {'Fe': 2.3,
'Co': 1.2,
'Ni': 0.6,
'Cr': 1.5,
'O': 1.5,
'Mn': 2.0}.get(symbol)
if M is not None:
magmoms = [M] * len(atoms)
if symbol in ['Cr', 'O', 'Mn']:
magmoms[len(atoms) // 2:] = [-M] * (len(atoms) // 2)
atoms.set_initial_magnetic_moments(magmoms)
exp = experiment.get(symbol, [])
extra = dict(zip(['exp_volume', 'exp_B', 'exp_Bp'], exp))
con.write(atoms, name=symbol,
wien2k_B=B, wien2k_Bp=Bp, wien2k_volume=vol,
**extra)
def g2():
from ase.data.g2 import data
os.environ['USER'] = 'ase'
con = ase.db.connect('g2.json')
for name, d in data.items():
kwargs = {}
if d['magmoms']:
kwargs['magmoms'] = d['magmoms']
atoms = Atoms(d['symbols'], d['positions'], **kwargs)
con.write(atoms, name=name)
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