def test2(pw=300, kpts=(6, 6, 6), vaspcmd='mr vasp'):
"""Performs a test stress-strain calculation with vasp module for fcc Pt."""
v = VASP(pw=pw, kpts=kpts, name='fccPt', vaspcmd=vaspcmd)
from ASE import ListOfAtoms, Atom
atoms = ListOfAtoms([
Atom('Pt', [0, 0, 0]),
Atom('Pt', [0.5, 0.5, 0]),
Atom('Pt', [0.5, 0, 0.5]),
Atom('Pt', [0, 0.5, 0.5])
])
uc = [[4.05, 0, 0], [0.0, 4.05, 0], [0.0, 0, 4.05]]
atoms.SetUnitCell(uc)
atoms.SetCalculator(v)
import ASE.Utilities.GeometricTransforms as ASEgeotrans
initvol = atoms.GetUnitCellVolume()
vols, energies = [], []
#for f in [0.8, 0.85, 0.9, 0.95, 1.0, 1.05, 1.1, 1.15]:
for f in [0.9, 0.95, 1.0, 1.05, 1.1]:
ASEgeotrans.SetUnitCellVolume(atoms, f * initvol)
#v.SetName('%1.2f_eos' % f)
#print v.GetStress()
vols.append(atoms.GetUnitCellVolume())
energies.append(atoms.GetPotentialEnergy())
import pylab as pl
pl.plot(vols, energies, 'ko ')
pl.show()
import ASE.Utilities.EquationOfState as ASEeos
eos = ASEeos.EquationOfState('Murnaghan', vols, energies)
# print the minimum volume, energy, bulk modulus and pressure
print eos
g = eos.GetPlot()
eos.SavePlot('murn.png') #save the figure as a png
return
def Transmutate(self, new_species):
""" Return a copy of this atom transmutated into a different species"""
return Atom(species=new_species,
position=self.position,
tag=self.tag,
momentum=self.momentum,
magmom=self.magmom)
def Copy(self):
""" Return an exact copy of this atom"""
return Atom(species=self.species,
position=self.position,
tag=self.tag,
momentum=self.momentum,
magmom=self.magmom)
def Copy(self):
return Atom(position=self.position,
Z=self.Z,
mass=self.mass,
tag=self.tag,
momentum=self.momentum,
magmom=self.magmom,
label=self.label,
valence_gs=self.valence_gs)
def test1(pw=300, kpts=(6, 6, 6), vaspcmd='mr vasp'):
"""Performs a test single-point energy calculation with vasp module for B2 FeAl."""
print "Test single-point energy calculation with vasp module for B2 FeAl."
v = VASP(pw=pw, kpts=kpts, name='FeAl', vaspcmd=vaspcmd)
from ASE import ListOfAtoms, Atom
atoms = ListOfAtoms(
[Atom('Fe', [0.0, 0.0, 0.0]),
Atom('Al', [0.5, 0.5, 0.5])])
uc = [[2.87, 0.00, 0.00], [0.00, 2.87, 0.00], [0.00, 0.00, 2.87]]
atoms.SetUnitCell(uc)
atoms.SetCalculator(v)
print "Potential energy: ", v.GetPotentialEnergy()
return
def __init__(self, calc, atoms=None):
self.calc = calc
if atoms is None:
try:
self.atoms = calc.GetListOfAtoms()
except AttributeError:
self.atoms = None
else:
from ASE import Atom, ListOfAtoms
numbers = atoms.get_atomic_numbers()
positions = atoms.get_positions()
magmoms = atoms.get_initial_magnetic_moments()
self.atoms = ListOfAtoms(
[Atom(Z=numbers[a], position=positions[a], magmom=magmoms[a])
for a in range(len(atoms))],
cell=npy2num(atoms.get_cell()),
periodic=tuple(atoms.get_pbc()))
self.atoms.SetCalculator(calc)
def update(self, atoms):
from Dacapo import Dacapo
if self.calc is None:
if 'nbands' not in self.kwargs:
n = sum([valence[atom.symbol] for atom in atoms])
self.kwargs['nbands'] = int(n * 0.65) + 4
magmoms = atoms.get_initial_magnetic_moments()
if magmoms.any():
self.kwargs['spinpol'] = True
self.calc = Dacapo(**self.kwargs)
if self.stay_alive:
self.calc.StayAliveOn()
else:
self.calc.StayAliveOff()
if self.stress:
self.calc.CalculateStress()
for Z, path in self.pps:
self.calc.SetPseudoPotential(Z, path)
if self.loa is None:
from ASE import Atom, ListOfAtoms
numbers = atoms.get_atomic_numbers()
positions = atoms.get_positions()
magmoms = atoms.get_initial_magnetic_moments()
self.loa = ListOfAtoms([
Atom(Z=numbers[a], position=positions[a], magmom=magmoms[a])
for a in range(len(atoms))
],
cell=np2num(atoms.get_cell()),
periodic=tuple(atoms.get_pbc()))
self.loa.SetCalculator(self.calc)
else:
self.loa.SetCartesianPositions(np2num(atoms.get_positions()))
self.loa.SetUnitCell(np2num(atoms.get_cell()), fix=True)
def initCoord(self, filepath):
"""Imports the coordinates (the rest is ignored) of a brenner *.d file:
# are comments that do not belong to the file:
# textual description:
diamond lattice
# atoms:
63
# start time and stepsize:
0.20000000000E+01 0.50000000000E+00
# cube dimension:
0.20000000000E+03 0.20000000000E+03 0.20000000000E+03
#number, element number, x,y,z coordinates, 1=movable 2=unmovable atom
1 6 0.12239212990E+01 -0.37850461006E+01 -0.76280212402E+00 2 #
2 6 -0.11044621468E+01 -0.38742597103E+01 -0.95745104551E+00 2
...
63 1 0.72413903475E+00 0.10444240570E+02 -0.26598501205E+01 2
"""
f = open(filepath, 'r')
self.title = self.ReadLine(f)
self.numAtoms = self.ReadInt(f, 1)[0]
self.starttime, self.step = self.ReadFloat(f, 2)
self.cubedimension = self.ReadFloat(f, 3)
self.movable = []
atoms = []
for i in range(self.numAtoms):
atomID = self.ReadInt(f, 1)[0]
symbol = symbols[(self.ReadInt(f, 1)[0])]
coord = self.ReadFloat(f, 3)
movable = self.ReadInt(f, 1)
atoms.append(Atom(symbol, coord))
self.movable.append(movable[0])
self.atoms = ListOfAtoms(
atoms,
[[self.cubedimension[0], 0, 0], [0, self.cubedimension[1], 0],
[0, 0, self.cubedimension[2]]])
a = Atom(H,position=(0.4,0.1,0.2))
b = Atom(O,(0.,0.,0.5))
c = Atom(ON)
cryst = Structure([a,b,c])
"""
H = Species("H", label="H_surf")
O = Species("O", label="O_bulk")
O_ghost = Species("O", label="O_ghost")
O_ghost.SetGhostCharacter(True)
ON = Hybrid(label="ON-0.50000", valence_gs=[[2, 2], [1.0, 3.5]], mass=4.6)
basis_options = """
PAO.BasisSize DZP
PAO.EnergyShift 0.001 Ry
PAO.SoftDefault T
"""
## O.GenerateBasis(basis_options,"O.psf")
a = Atom(H, position=(0.4, 0.1, 0.2))
b = Atom(O, (0., 0., 0.5))
c = Atom(ON)
d = Atom(O_ghost, (-1.0, 0.3, 0.6))
cryst = Structure([a, b, c, d])
cryst.GetListOfSpecies()
print cryst
import sys
cryst.write_in_fdf_form(sys.stdout)
f.write(" %10i %s %12.7f%12.7f%12.7f 0 0 0 0 0 0 0 0 0.000 \n" % \
(i+1, atom.symbol, xyz[0], xyz[1], xyz[2]))
def plot_rasmol(self, repeat=(1, 1, 1)):
from ASE.Visualization.RasMol import RasMol
plot = RasMol(self, repeat)
def plot_jmol(self, repeat=(1, 1, 1)):
from ASE.IO.PDB import WritePDB
import os
new = self.Repeat(repeat)
pdbfile = "tmp.pdb"
WritePDB(pdbfile, atoms=new)
os.system("jmol.sh " + pdbfile)
if __name__ == "__main__":
a = Atom("H", label="H_surf", position=(0.4, 0.1, 0.2))
b = Atom("O", (0., 0., 0.5), label="O_bulk")
c = Atom(Z=0, label="ON-0.50000", valence_gs=[[0, 2], [1, 3.5]])
cryst = Structure([a, b, c])
print cryst
import sys
specs = cryst.GetSpeciesNumbers()
print cryst.GetSpecies()
cryst.write_in_fdf_form(sys.stdout)
cryst.write_in_cif_form(sys.stdout)
cryst.write_in_cssr_form(sys.stdout)
from vasp.vasp import VASP
from vasp.parsing.SystemPM import *
from Atom import *
from UnitCell import *
from io import converters
uc = UnitCell()
vectors = [(4.05, 0.0, 0.0),
(0.0, 4.05, 0.0),
(0.0, 0.0, 4.05)]
uc.setCellVectors(vectors)
at1=Atom(symbol='Al') ; pos1=(0.0,0.0,0.0)
at2=Atom(symbol='Al') ; pos2=(0.0,0.5,0.5)
at3=Atom(symbol='Al') ; pos3=(0.5,0.0,0.5)
at4=Atom(symbol='Al') ; pos4=(0.5,0.5,0.0)
site1 = Site(pos1, at1)
site2 = Site(pos2, at2)
site3 = Site(pos3, at3)
site4 = Site(pos4, at4)
uc.addSite(site1, 'Al1')
uc.addSite(site2, 'Al2')
uc.addSite(site3, 'Al3')
uc.addSite(site4, 'Al4')
print uc
import numpy as np
from ASE import Atom
from gpaw.utilities import equal
from gpaw.cluster import Cluster
from gpaw import Calculator
from gpaw.analyse.expandyl import ExpandYl
R = 1.
H2 = Cluster([Atom('H',(0,0,0)), Atom('H',(0,0,R))])
H2.minimal_box(3.)
calc = Calculator(h=0.2, width=0.01, nbands=2)
H2.SetCalculator(calc)
H2.GetPotentialEnergy()
yl = ExpandYl(H2.center_of_mass(), calc.wfs.gd, Rmax=2.5)
gl = []
for n in range(calc.nbands):
psit_G = calc.kpt_u[0].psit_nG[n]
norm = calc.wfs.gd.integrate(psit_G**2)
g = yl.expand(psit_G)
gsum = np.sum(g)
# allow for 10 % inaccuracy in the norm
print "norm, sum=", norm, gsum
equal(norm, gsum, 0.1)
gl.append(g/gsum*100)
tag=self.tag,
momentum=self.momentum,
magmom=self.magmom,
label=self.label,
valence_gs=self.valence_gs)
#---------------------------------
class Crystal(ASE.ListOfAtoms):
""" Extension of ListOfAtoms to provide new functionality """
def SetPseudosInfo(self, func_pseudos):
""" Installs a function to get the pseudopotentials"""
self.get_pseudos = func_pseudos
def GetPseudos(self):
""" Gets the appropriate pseudopotentials"""
return self.get_pseudos()
if __name__ == "__main__":
a = Atom("H", label="H_surf")
b = Atom("O", label="O_bulk")
c = Atom(Z=0, label="ON-0.50000", valence_gs=[[0, 2], [1, 3.5]])
cryst = Crystal([a, b, c])
print cryst
import siesta
pepe = siesta.Siesta()
pepe.run(cryst)
def ReadAtoms(name='.'):
"""Static method to read in the atoms."""
f = open('POSCAR', 'r')
lines = f.readlines()
f.close()
comment = lines[0]
uc = []
uc.append([float(x) for x in lines[2].split()])
uc.append([float(x) for x in lines[3].split()])
uc.append([float(x) for x in lines[4].split()])
scalefactor = float(lines[1].strip())
if scalefactor < 0:
#that means this is the volume of the cell
#vol = determinant of the uc
vol0 = abs(num.determinant(uc))
uc = abs(scalefactor) / vol0 * uc
else:
uc = scalefactor * num.array(uc)
atomcounts = [int(x) for x in lines[5].split()]
natoms = 0
for count in atomcounts:
natoms += count
if lines[6][0] in ['s', 'S']:
#selective dynamics were chosen, and positions start on line 7
coordsys = lines[7][0]
poscounter = 8
else:
coordsys = lines[6][0]
poscounter = 7
positions = []
for i in range(natoms):
pos = num.array([float(x) for x in lines[poscounter + i].split()])
if coordsys[0] in ['C', 'c', 'K', 'k']:
#cartesian coordinates, do nothing
pass
else:
#direct coordinates. calculate cartesian coords
pos = pos[0] * uc[0] + pos[1] * uc[1] + pos[2] * uc[2]
positions.append(pos)
positions = num.array(positions)
#now get the identities from the POTCAR file.
f = open('POTCAR', 'r')
lines = f.readlines()
f.close()
#the start of each psp is either 'US symbol' 'PAW_GGA symbol
#comment' or 'PAW_PBE symbol comment'
tag, symbol = lines[0].split()
regexp = re.compile('^\s+%s' % tag)
psps = []
for line in lines:
if regexp.search(line):
psps.append(line)
#print atomcounts, psps
if len(atomcounts) != len(psps):
raise Exception, 'number of atom counts in POSCAR does not equal # of psps in POTCAR'
from ASE import Atom, ListOfAtoms
atoms = ListOfAtoms([])
poscounter = 0
for i, count in enumerate(atomcounts):
tag, symbol = psps[i].split()
for j in range(count):
atoms.append(Atom(symbol, position=positions[poscounter]))
poscounter += 1
atoms.SetUnitCell(uc, fix=True)
if os.path.exists('OUTCAR'):
f = open('OUTCAR', 'r')
regexp = re.compile('TOTAL-FORCE \(eV/Angst\)')
lines = f.readlines()
f.close()
forcei = None
for i, line in enumerate(lines):
if regexp.search(line):
forcei = i + 2 #linenumber that forces start on
break
if forcei is None:
raise Exception, 'forcei is none, no forces found!'
forces = []
for i in range(len(atoms)):
posforce = [float(x) for x in lines[forcei + i].split()]
forces.append(posforce[3:])
else:
forces = [None for atom in atoms]
for atom, force in zip(atoms, forces):
#print force
atom._SetCartesianForce(force)
### more code must be added to read in the calculator.
calc = VASP()
calc.incar = parser2.INPUT2('INCAR')
return atoms
