sys.path.insert(
0, '/home/david/Work/DFT-Surface-Science/sublattice-method/funcs')
from funcs import rep, rot, lsave, genPOSCAR
ncr = range(3, 20)
for nc in ncr:
lvecs = np.genfromtxt('../in/_lvecs')
bases = np.genfromtxt('../in/_bases')
zn1, zn2, o1, o2 = bases
na = 2
nb = 2
ncl = int(np.floor(nc / 2))
ncu = int(np.ceil(nc / 2))
if nc % 2 == 0: #even
lstzn1 = rep(zn1, lvecs, na, nb, ncu)
lstzn2 = rep(zn2, lvecs, na, nb, ncl - 1)
lsto1 = rep(o1 + lvecs[2], lvecs, na, nb, ncl - 1)
lsto2 = rep(o2, lvecs, na, nb, ncl)
else: # odd
lstzn1 = rep(zn1, lvecs, na, nb, ncl)
lstzn2 = rep(zn2, lvecs, na, nb, ncl)
lsto1 = rep(o1 + lvecs[2], lvecs, na, nb, ncl)
lsto2 = rep(o2, lvecs, na, nb, ncl)
lsave(lstzn1, 'Zn1')
lsave(lstzn2, 'Zn2')
lsave(lsto1, 'O1')
lsave(lsto2, 'O2')
sublats = ['Zn1', 'Zn2', 'O1', 'O2']
sys.path.insert(
0, '/home/david/Work/DFT-Surface-Science/sublattice-method/funcs')
from funcs import rep, rot, lsave, genPOSCAR
for size in [1, 2, 3, 4, 5]:
lvecs = np.genfromtxt('../in/_lvecs')
bases = np.genfromtxt('../in/_bases')
zn1, zn2, o1, o2 = bases
na = 1 * size
nb = 1 * size
nc = 6
ncl = int(np.floor(nc / 2))
ncu = int(np.ceil(nc / 2))
shift = nc / 4. * lvecs[2]
if nc % 2 == 0: #even
lstzn1 = rep(zn1 + shift, lvecs, na, nb, ncu)
lstzn2 = rep(zn2 + shift, lvecs, na, nb, ncl - 1)
lsto1 = rep(o1 + lvecs[2] + shift, lvecs, na, nb, ncl - 1)
lsto2 = rep(o2 + shift, lvecs, na, nb, ncl)
else: # odd
lstzn1 = rep(zn1 + shift, lvecs, na, nb, ncl)
lstzn2 = rep(zn2 + shift, lvecs, na, nb, ncl)
lsto1 = rep(o1 + lvecs[2] + shift, lvecs, na, nb, ncl)
lsto2 = rep(o2 + shift, lvecs, na, nb, ncl)
lsave(lstzn1, 'Zn1')
lsave(lstzn2, 'Zn2')
lsave(lsto1, 'O1')
lsave(lsto2, 'O2')
#note that Zn_Ot is O_Ot alternatingly
import numpy as np
import sys
sys.path.insert(
0, '/home/david/Work/DFT-Surface-Science/sublattice-method/funcs')
from funcs import rep, rot, lsave, genPOSCAR
lvecs = np.genfromtxt('../in/_lvecs')
bases = np.genfromtxt('../in/_bases')
zn1, zn2, o1, o2 = bases
na = 1
nb = 1
nc = 1
lstzn1 = rep(zn1, lvecs, na, nb, nc)
lstzn2 = rep(zn2, lvecs, na, nb, nc)
lsto1 = rep(o1 + lvecs[0], lvecs, na, nb, nc)
lsto2 = rep(o2, lvecs, na, nb, nc)
lsave(lstzn1, 'Zn1')
lsave(lstzn2, 'Zn2')
lsave(lsto1, 'O1')
lsave(lsto2, 'O2')
sublats = ['Zn1', 'Zn2', 'O1', 'O2']
a = np.array([lvecs[0], np.zeros(3), np.zeros(3)])
b = np.array([np.zeros(3), lvecs[1], np.zeros(3)])
c = np.array([np.zeros(3), np.zeros(3), lvecs[2]])
rng = np.arange(0.85, 1.15, 0.0125)
c = 0
sys.path.insert(0, '/home/david/Work/DFT-Surface-Science/sublattice-method/funcs')
from funcs import rep, rot, lsave, genPOSCAR
lvecs = np.genfromtxt('../in/_lvecs')
bases=np.genfromtxt('../in/_bases')
zn1,zn2,o1,o2=bases
na=1
nb=1
for nc in range(3,11):
ncl=int(np.floor(nc/2))
ncu=int(np.ceil(nc/2))
shift=nc/4.*lvecs[2]
if nc % 2 == 0: #even
lstzn1=rep(zn1+shift,lvecs,na,nb,ncu)
lstzn2=rep(zn2+shift,lvecs,na,nb,ncl-1)
lsto1=rep(o1+lvecs[2]+shift,lvecs,na,nb,ncl-1)
lsto2=rep(o2+shift,lvecs,na,nb,ncl)
else: # odd
lstzn1=rep(zn1+shift,lvecs,na,nb,ncl)
lstzn2=rep(zn2+shift,lvecs,na,nb,ncl)
lsto1=rep(o1+lvecs[2]+shift,lvecs,na,nb,ncl)
lsto2=rep(o2+shift,lvecs,na,nb,ncl)
lsave(lstzn1,'Zn1')
lsave(lstzn2,'Zn2')
lsave(lsto1,'O1')
lsave(lsto2,'O2')
Zn_Ot=o1+(nc/2-0.3)*lvecs[2] + shift