OUTCAR_to_MACExyz_mod

2024/7/28, TM This program was originally generated by Poyen Chen, The University of Tokyo. The original program was modified to be used for large supercells.

In particular around Line 74 as below

            if "direct lattice vectors" in line:
                l_found = True
                l_l = 0
                lattice = []
            if l_found:
                l_l += 1
                if line.isspace():
                    l_found = False
                    if step_counter % interval == 0 or step_counter == 1:
                        all_lattice.append(lattice)
                    continue
                if l_l >= 2:
                    # Insert a space before any negative sign that follows a number without a space
                    line = re.sub(r'(\d)-', r'\1 -', line)
                    l_line = " ".join(line.split()).split()
                    lattice.extend(l_line[:3])

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was changed for more than two digit with minus lattice. I was generated by Cryspy.

How to use

Same as the original program.

If you have "OUTCAR_000000" and "OUTCAR_000001" files in the folder,

%python OUTCAR_to_MACExyz4.py OUTCAR_000000 OUTCAR_000001 ...