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48 lines
1.4 KiB
48 lines
1.4 KiB
2 years ago
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def gen2poscar(input):
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fname = input.split(".")
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type = ""
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Natom = 0
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elem_type = []
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coord = []
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index = []
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cell = []
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N_elem = []
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with open(input, 'r') as f:
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header = next(f).split()
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Natom += int(header[0])
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type += header[1]
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header2 = next(f).split()
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for i in header2:
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elem_type.append(i)
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for i in range(Natom):
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arr = next(f).split()
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coord.append(arr[2:])
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index.append(arr[1])
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next(f)
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for line in f:
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arr = line.split()
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cell.append(arr[0:])
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for i in set(index):
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Nele = index.count(i)
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N_elem.append(Nele)
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sym = []
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for k in range(len(N_elem)):
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for j in elem_type:
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for i in range(int(N_elem[k])):
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sym.append(j)
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with open('{}.vasp'.format(fname[0]),'w') as f:
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print("CMMDE poscar file",file=f)
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print("1.0",file=f)
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if cell[0] !=0:
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for i in cell:
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print("{} {} {}".format(i[0],i[1],i[2]),file=f)
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for i in elem_type:
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print("{}".format(i),end=" ", file=f)
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print("",file=f)
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for i in N_elem:
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print("{}".format(i),end=" ", file=f)
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print("",file=f)
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print("Cart",file=f)
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for coord, sym in zip(coord,sym):
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print("{:16.12f} {:16.12f} {:16.12f} {} ".format(float(coord[0]),float(coord[1]),float(coord[2]),sym),file=f)
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