def get_struct(s=9.3 / 2.0):
"""Get a structure for silicon"""
a123 = np.array([[1, 1, 0], [1, 0, 1], [0, 1, 1]
]) * s # silicon lattice vectors
atoms = [["Pb", [0., 0., 0.]]] # first atom
st = structure.create_structure(a123, atoms) # create structure
return st
st = get_struct() # silicon structure
from dftpy import calculations # calculations module
# quantum espresso
c1 = calculations.Calculation(st, code="Elk",
soc=False) # create a DFT calculation
ks1, es1 = c1.bandstructure() # get bandstructure
ks1 = ks1 / max(ks1)
# Elk
c2 = calculations.Calculation(st, code="Elk",
soc=True) # create a DFT calculation
ks2, es2 = c2.bandstructure() # get bandstructure
ks2 = ks2 / max(ks2)
import matplotlib.pyplot as plt
plt.scatter(ks1, es1, c="red", label="No SOC")
plt.scatter(ks2, es2, c="blue", label="SOC")
plt.legend()
def get_struct(s=2.7):
"""Get a structure for Fe"""
a123 = np.array([[1, 1, -1], [1, -1, 1], [-1, 1, 1]
]) * s # lattice vectors
atoms = [["Fe", [0., 0., 0.]]] # first atom
st = structure.create_structure(a123, atoms) # create structure
return st
st = get_struct() # Fe structure
from dftpy import calculations # calculations module
# quantum espresso
import matplotlib.pyplot as plt
c1 = calculations.Calculation(st, code="QE", spin=True,
m=[0., 0., 1.]) # create a DFT calculation
#c1.gs_energy()
#es1,ds1 =
from dftpy import dosqe
#pd = c1.pdos(nk=4) # get PDOS object
#exit()
pd = dosqe.read_pdos(c1)
#es1,ds1 = pd.energies,pd.pdos_specie[("Fe","up")]
#es2,ds2 = pd.energies,pd.pdos_specie[("Fe","dn")]
es1, ds1 = pd.energies, pd.dos_up
es2, ds2 = pd.energies, pd.dos_dn
#es2,ds2 = pd.energies,pd.pdos_specie["O"]
plt.plot(es1, -ds1, label="Up")
plt.plot(es2, ds2, label="Dn")
plt.plot(es2, -ds1 + ds2, label="Difference", c="black")
plt.legend()
from __future__ import print_function
import sys
import numpy as np
from dftpy import structure
from dftpy import calculations # calculations module
import matplotlib.pyplot as plt
def get_struct(s=2.7):
"""Get a structure for Fe"""
a123 = np.array([[1, 1, -1], [1, -1, 1], [-1, 1, 1]
]) * s # lattice vectors
atoms = [["Co", [0., 0., 0.]]] # first atom
st = structure.create_structure(a123, atoms) # create structure
return st
st = get_struct() # Fe structure
c = calculations.Calculation(st, spin=True, m=[0., 0., -1.], code="Elk")
c.soc = True
c.options["autolinengy"] = True # set linenergy to True
c.options["socscf"] = 4 # set linenergy to True
c.gs_energy() # compute ground state energy
from __future__ import print_function
import sys
import numpy as np
from dftpy import structure
from dftpy import calculations # calculations module
def get_struct(s=3.83):
"""Get a structure for silicon"""
a123 = np.array([[1, 1, 0], [1, 0, 1], [0, 1, 1]
]) * s # silicon lattice vectors
atoms = [["Si", [0., 0., 0.]]] # first atom
st = structure.create_structure(a123, atoms) # create structure
return st
st = get_struct() # silicon structure
# quantum espresso
import matplotlib.pyplot as plt
c1 = calculations.Calculation(st, code="QE") # create a DFT calculation
es1, ds1 = c1.dos(nk=8) # get DOS
c2 = calculations.Calculation(st, code="Elk") # create a DFT calculation
es2, ds2 = c2.dos(nk=8) # get DOS
plt.plot(es1, ds1, label="QE")
plt.plot(es2, ds2, label="Elk")
plt.legend()
plt.show()
from dftpy import calculations # calculations module
import matplotlib.pyplot as plt
def get_struct(s=2.7):
"""Get a structure for Fe"""
a123 = np.array([[1, 1, -1], [1, -1, 1], [-1, 1, 1]
]) * s # lattice vectors
atoms = [["Co", [0., 0., 0.]]] # first atom
st = structure.create_structure(a123, atoms) # create structure
return st
st = get_struct() # Fe structure
c = calculations.Calculation(st, spin=True, m=[0., 0., -1.])
(es, ds) = c.dos()
plt.plot(es, ds)
plt.show()
exit()
c.code = "QE"
c.gs_energy() # get ground state energy
#exit()
c.scf = True
#c.runnscf(k=[0.5,0.5,0.5]) # run a non selfconsistent calculation
kp, es = c.bandstructure(spin=True) # write bandstructure
#sz = sz/np.max(np.abs(sz))
np.savetxt("BAND.OUT", np.matrix([kp, es]).T)
from __future__ import print_function import sys import numpy as np from dftpy import structure def get_struct(s=4.5): """Get a structure for silicon""" a123 = np.array([[1,1,0],[1,0,1],[0,1,1]])*s # silicon lattice vectors atoms = [["Si",[0.,0.,0.]]] # first atom atoms += [["Si",[0.25,0.25,0.25]]] # second atom st = structure.create_structure(a123,atoms) # create structure return st from dftpy import calculations # calculations module from dftpy import optimize st = get_struct() # get the structure calculations.cores = 4 c = calculations.Calculation(st,code="Elk") # create a DFT calculation c = optimize.volume(c) # optimize the volume
from dftpy import structure
from dftpy import calculations # calculations module
from dftpy import dosqe # calculations module
st = structure.read_qe("qe.in") # read Quantum Espresso structure
c = calculations.Calculation(st,code="QE")
#pd = c.pdos(nk=10) # get PDOS object
pd = dosqe.read_pdos(c)
#es,ds = pd.energies,pd.pdos_specie[("Re")]
e0,d0 = pd.energies,pd.get_sum([None,"s",None]) # get the s PDOS
e1,d1 = pd.energies,pd.get_sum([None,"d",None]) # get the d PDOS
e2,d2 = pd.energies,pd.get_sum([None,"p",None]) # get the d PDOS
import matplotlib.pyplot as plt
import numpy as np
np.savetxt("PDOS_S_QE.OUT",np.array([e0,d0]).T)
np.savetxt("PDOS_D_QE.OUT",np.array([e1,d1]).T)
np.savetxt("PDOS_P_QE.OUT",np.array([e2,d2]).T)
plt.plot(e0,d0)
plt.plot(e1,d1)
plt.plot(e2,d2)
plt.show()
def get_struct(s=5.2):
"""Get a structure for silicon"""
a123 = np.array([[1, 1, 0], [1, 0, 1], [0, 1, 1]
]) * s # silicon lattice vectors
atoms = [["Si", [0., 0., 0.]]] # first atom
atoms += [["Si", [0.25, 0.25, 0.25]]] # second atom
st = structure.create_structure(a123, atoms) # create structure
return st
from dftpy import calculations # calculations module
st = get_struct()
c = calculations.Calculation(st, spin=True) # create a DFT calculation
c.relax()
exit()
aa = np.linspace(4.5, 5.8, 10) # array for the lattice constants
es = [] # array for the energies
for a in aa:
st = get_struct(a) # get the structure
c = calculations.Calculation(st) # create a DFT calculation
e = c.gs_energy() # get the ground state energy
es.append(e) # store energy
print("Lattice constant = ", a, "Energy = ", e)
es = np.array(es)
es = es - min(es) # shift energy
def get_struct(s=5.2):
"""Get a structure for silicon"""
a123 = np.array([[1, 1, 0], [1, 0, 1], [0, 1, 1]
]) * s # silicon lattice vectors
atoms = [["Si", [0., 0., 0.]]] # first atom
atoms += [["Si", [0.25, 0.25, 0.25]]] # second atom
st = structure.create_structure(a123, atoms) # create structure
return st
st = get_struct() # silicon structure
from dftpy import calculations # calculations module
c = calculations.Calculation(st) # create a DFT calculation
#c.spin = True
c.code = "QE"
c.gs_energy() # get ground state energy
c.scf = True
ks, es = c.bandstructure() # write bandstructure
kp = ks
#kp = np.array([k[0] for k in ks])
kp = kp / max(kp)
print(kp.shape, es.shape)
import matplotlib.pyplot as plt
plt.scatter(kp, es, c="black")