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sqs2poscar

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

Compile: c++ ./sqs2poscar.cpp -o ./sqs2poscar

Usage: sqs2poscar bestsqs.out

Output file: bestsqs.out-POSCAR

Post-processing: change xxx in the second line of output POSCAR file to your lattice constant.

Note: bestsqs.out can be any file at present working directory.

Update

After the code was released, c++ compiler on Linux seems to have added some changes to the default libraries. If you find the following errors:

sqs2poscar.cpp:218: error: ‘exit’ was not declared in this scope
sqs2poscar.cpp:222: error: ‘strcat’ was not declared in this scope
sqs2poscar.cpp:225: error: ‘exit’ was not declared in this scope
sqs2poscar.cpp:251: error: ‘exit’ was not declared in this scope

you can solve these errors by adding these two lines into the head of the sqs2poscar.cpp file:

#include <cstring>
#include <stdlib.h>

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A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.

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