Hello Team,
I have an extremely large system with more than 8K atoms within the unit cell and Gulp calculations takes like forever and can’t seem to find any minima. I will like to know whether there is an option in GULP where I can free certain regions in the system. For instance I implemented a script that can identify different regions in my system like C3 core 54.14765100 36.87706300 32.46145400 region 1
C3 core 2.15234900 8.72706300 51.98854600 region 1
C3 core 25.99765100 47.57293700 23.83854600 region 1
C3 core 30.30234900 19.42293700 4.31145400 region 1
C3 core 50.53037600 1.83031300 48.85826600 region 2
C3 core 33.91962400 54.46968700 20.70826600 region 2
C3 core 5.76962400 29.98031300 35.59173400 region 2
C3 core 22.38037600 26.31968700 7.44173400 region 2
C3 core 48.85826600 50.53037600 1.83031300 region 2
C3 core 20.70826600 33.91962400 54.46968700 region 2
C3 core 35.59173400 5.76962400 29.98031300 region 2
C3 core 7.44173400 22.38037600 26.31968700
I will like to know whether there is any possibility to do something like fix region 1?