N = np.rint(Nkppra / totatoms).astype(int)
oldROD = pos.rod
oldbvecs = np.array(pos.bvecs)
reallatt = np.array((pos.avecs[0], pos.avecs[1], pos.avecs[2]))
print "Real lattice"
print reallatt
print "Recip lattice"
reciplatt = np.array((pos.bvecs[0], pos.bvecs[1], pos.bvecs[2]))
print reciplatt
print "Recip lattice/2pi"
reciplatt = np.array((pos.bvecs[0], pos.bvecs[1], pos.bvecs[2]))
print reciplatt / 2 / np.pi
print "Real lattice orth defect:", pos.orthogonality_defect
print "Recp lattice orth defect:", pos.rod
pos.kmink_reduce(
1e-1
) ####THIS DOES NOT CHANGE THE BVECS. HAVE TO WRITE A NEW POSCAR, AS THE PROPERTIES ARE READ ONLY
sys.stdout.flush()
newROD = pos.rod
newbvecs = np.array(pos.bvecs)
reciplatt = np.array((pos.bvecs[0], pos.bvecs[1], pos.bvecs[2]))
# print reciplatt
test = []
if abs(newROD - oldROD) < 1e-3 and np.equal(newbvecs, oldbvecs).all:
# if abs(newROD - oldROD) < 1e-3 :
print "Recip lattice already reduced"
print reciplatt
pos.name = pos.name + ' k-space mink reduced OK'
else:
pos.name = pos.name + ' New lattice for k-space mink reduced'
print "Old recip lattice"
# back = subprocess.check_output(["echo", "Hello World!"])
# back = check_out(["echo", "Hello World!"])
# back = os.system('mink_reduction.py < POSCAR0 ')
# back = subprocess.check_output(['mink_reduction.py',' <',' POSCAR0 '], shell=True,)
# back = nstrip(subprocess.check_output(['mink_reduction.py < POSCAR0'], shell=True,).split())
# print 'back'
# print back
N = np.rint(Nkppra / totatoms).astype(int)
pfile = open('POSCAR0', 'r')
rlines = [i.strip() for i in pfile.readlines()]
pos = POSCAR(lines=rlines)
oldROD = pos.rod
oldbvecs = np.array(pos.bvecs)
print "Real lattice orth defect:", pos.orthogonality_defect
print "Recp lattice orth defect:", pos.rod
pos.kmink_reduce(1e-1)
sys.stdout.flush()
newROD = pos.rod
newbvecs = np.array(pos.bvecs)
reciplatt = np.array((pos.bvecs[0], pos.bvecs[1], pos.bvecs[2]))
# print reciplatt
test = []
if abs(newROD - oldROD) < 1e-3 and np.equal(newbvecs, oldbvecs).all:
# if abs(newROD - oldROD) < 1e-3 :
print "Recip lattice already reduced"
else:
print "Old recip lattice"
print oldbvecs
print "New recip lattice orth defect", newROD
print "New recip lattice"
print newbvecs
totatoms = np.sum(pos.types)
N = np.rint(Nkppra/totatoms).astype(int)
oldROD = pos.rod
oldbvecs = np.array(pos.bvecs)
reallatt = np.array((pos.avecs[0],pos.avecs[1],pos.avecs[2]))
print "Real lattice"
print reallatt
print "Recip lattice"
reciplatt = np.array((pos.bvecs[0],pos.bvecs[1],pos.bvecs[2]))
print reciplatt
print "Recip lattice/2pi"
reciplatt = np.array((pos.bvecs[0],pos.bvecs[1],pos.bvecs[2]))
print reciplatt/2/np.pi
print "Real lattice orth defect:",pos.orthogonality_defect
print "Recp lattice orth defect:",pos.rod
pos.kmink_reduce(1e-1) ####THIS DOES NOT CHANGE THE BVECS. HAVE TO WRITE A NEW POSCAR, AS THE PROPERTIES ARE READ ONLY
sys.stdout.flush()
newROD = pos.rod
newbvecs = np.array(pos.bvecs)
reciplatt = np.array((pos.bvecs[0],pos.bvecs[1],pos.bvecs[2]))
# print reciplatt
test = []
if abs(newROD - oldROD) < 1e-3 and np.equal(newbvecs,oldbvecs).all:
# if abs(newROD - oldROD) < 1e-3 :
print "Recip lattice already reduced"
print reciplatt
pos.name = pos.name + ' k-space mink reduced OK'
else:
pos.name = pos.name + ' New lattice for k-space mink reduced'
print "Old recip lattice"
print oldbvecs
# back = subprocess.check_output(["echo", "Hello World!"])
# back = check_out(["echo", "Hello World!"])
# back = os.system('mink_reduction.py < POSCAR0 ')
# back = subprocess.check_output(['mink_reduction.py',' <',' POSCAR0 '], shell=True,)
# back = nstrip(subprocess.check_output(['mink_reduction.py < POSCAR0'], shell=True,).split())
# print 'back'
# print back
N = np.rint(Nkppra/totatoms).astype(int)
pfile = open('POSCAR0','r')
rlines = [i.strip() for i in pfile.readlines()]
pos = POSCAR(lines=rlines)
oldROD = pos.rod
oldbvecs = np.array(pos.bvecs)
print "Real lattice orth defect:",pos.orthogonality_defect
print "Recp lattice orth defect:",pos.rod
pos.kmink_reduce(1e-1)
sys.stdout.flush()
newROD = pos.rod
newbvecs = np.array(pos.bvecs)
reciplatt = np.array((pos.bvecs[0],pos.bvecs[1],pos.bvecs[2]))
# print reciplatt
test = []
if abs(newROD - oldROD) < 1e-3 and np.equal(newbvecs,oldbvecs).all:
# if abs(newROD - oldROD) < 1e-3 :
print "Recip lattice already reduced"
else:
print "Old recip lattice"
print oldbvecs
print "New recip lattice orth defect", newROD
print "New recip lattice"
print newbvecs
