QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rupen on June 1, 2022, 14:12

Title: calculating phonon spectrum
Post by: rupen on June 1, 2022, 14:12

I have tried phonon spectrum calculation but my calculation fails after running for about 20 minutes.
I have attached the error message. kindly let me know the reason. how can i performthis calculation?

Title: Re: calculating phonon spectrum
Post by: Anders Blom on June 2, 2022, 01:43

99% of cases like this is because your computer ran out of memory. Phonon calculations can be extremely resource-demanding unless you carefully tune the computational parameters, esp. if you use automatic determination of the supercell size (and even worse if the system is large to begin with). We cannot comment further without details of the calculation though.

Title: Re: calculating phonon spectrum
Post by: rupen on June 2, 2022, 06:28

thanks for replying.. :)