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.
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>