A few Question regarding CRYSTAL STRUCTURE PREDICTION

A HARIKESH

unread,

Jan 16, 2026, 9:35:14 PMJan 16

to CALYPSO

I have run the Crystal Structure Prediction for the Compound MnTe for Z=2 and Z=4 .There are a few thigs in th results that I am finding it hard to understand .

1)I do not understand how the POSCAR of hexagonal at 25 GPa predicted by CALYPSO matches with the POSCAR of Hexagonal at ambient pressure .

2))for Z=4 ,CALYPSO predicted the Pnma space group ,the lattice parameters of Pnma (from POSCAR) by CALYPSO at 25GPa doesn't match with the lattice parameters of Pnma at 25GPa found experimentally .

Are we missing something in the Crystal Structure Prediction method here ,if so can you give some suggestions?

Thank you for taking the time to help with my query .

I have attached the corresponding INPUT files.

Regards,

A.Harikesh

INCAR_3(Z=2)

INCAR_3(Z=4)

INCAR_1(Z=4)

INCAR_4(Z=2)

INCAR_1(Z=2)

input(Z=4).dat

INCAR_2(Z=4)

INCAR_4(Z=4)

INCAR_2(Z=2)

input(Z=2).dat

296389682

unread,

Jan 16, 2026, 9:35:29 PMJan 16

to A HARIKESH

您的邮件已收到，我会尽快处理！

This is an automatic reply, confirming that your email was received. I will reply as soon as possible. Thank you!

Reply all

Reply to author

Forward

Message has been deleted