I have been searching for 2d of AlSb phases using fixed composition calculations However, I get this error after some hours of calculations
Structure150 step3 at CalcFold1
Structure150 step4 at CalcFold1
Relaxation is done.
status = Local optimisation finished
===== USPEX ERROR @ 5:56:5 05-Jun-2024 =====
Many structures failed after relaxation,
Plz check the input files. Results maybe unreliable.
Possible reasons: high bestFrac, bad optimization parameters or contraints.
May someone help me please on how to solve this problem. I am running the USPEX code in UBUNTU. I am also using Quantum espresso code for relaxation calculations
ATTACHED BELOW ARE THE FILES THAT I USED IN EXECUTING THE COMMANDS
Regards,
Lengai.