Structure Evolution for an Experimental Compound

[A HARIKESH]

I am trying to run the CALYPSO structure prediction for compound MnTe ( learning to run CALYPSO for different systems ) .I ran the input files but my Results aren't matching with  Experimental Results .I am not sure why .I have attached the Input Files ,Analysis Output Files ,Log Files  that i used and the Experimental Results .Please help me find the error being made by me.

Experimental Paper and Supporting Information: Wang, P.; Zhu, S.-C.; Zou, Y.; Chen, H.; Liu, Y.; Li, W.; Chen, J.; Zhu, J.; Wu, L.; Wang, S.; Yang, W.; Xiao, Y.; Chow, P.; Wang, L.; Zhao, Y. Concurrent Pressure-Induced Spin-State Transitions and Jahn–Teller Distortions in MnTe. Chem. Mater. 2022, 34 (9), 3931–3940. https://doi.org/10.1021/acs.chemmater.1c04199.

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[Pengyue gao]

I think you can try different " NumberOfFormula" in the input.dat file.   According to your input.dat file,  the total number of the atoms in your primitive cell is just two. 

[A HARIKESH]

Thank you Sir

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