[CP2K-user] Help with Phase transition of a CO2 crystal using MP2 on CP2K

[Medha Bhaskar]

Hello everyone,

I am trying to run a Vibrational analysis code for CO2 phase 3(Cmca space 
group) orthorhombic crystal structure to get the gibbs free energy. The aim 
of this project is to calculate phase transition of a solid CO2 crystal 
between phases 1,2 and 3 as a consequence of the crystal exposed to 
shockwaves(high temperature and high pressure waves). I want to determine 
the internal energy of a unit cell of the crystal using MP2 algorithm (2nd 
order Moller Plesset Perturbation Theory). I am getting an error as 
follows: "MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
with errorcode 1"
Please do let me know how I can rectify this. Your response will help me a 
lot as it is for my final year UnderGrad project
Thank you in advance
PFA I am attaching the code for your reference.
PS- I am very new to CP2K

Regards,
Medha 
India
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