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A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP

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JianboHIT/sqs2vasp

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A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP.

Requirements:

  • python3
  • numpy(not required in lastest version)

Usage:

Convert the sqsfile (default:bestsqs.out) to POSCAR format (POSCAR.sqs) :

python3 sqs2vasp.py [ name_of_sqsfile ]

We can also add the execute permission for the script with the following command,

chmod +x sqs2vasp.py

then the following command would have worked just as well if python3 is valid.

./sqs2vasp.py [ name_of_sqsfile ]

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A python3 code to convert bestsqs.out generated by mcsqs (ATAT) to POSCAR file for VASP

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