Why is vc-relaxe file not showing the final coordinate??

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Mohamed Ali Lahmer

Dear

it appear that the vc-relax run was crashed and not terminated in a regular manner. so, please check your input file, pp files, ans alos your script used to lunch the calculation on hpc if used.

best regards

Roberto D'Agosta

Dear Ebtehal Altamimi ,

It is unclear to me if you get an output file from the Quantum ESPRESSO calculation. Usually, the relaxed atomic positions appear there. You will be able to see each step of the atomic relaxation. Indeed, QE does not write the relaxed atomic positions in an external file.

Regards,

Roberto

Aiswarya Priyambada

can you try to run again with restart_mode='restart'. It might work.