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QuantumATK => General Questions and Answers => Topic started by: ml1019 on June 14, 2023, 17:21

Title: How to reduce the resources to calculate the dynamical matrix
Post by: ml1019 on June 14, 2023, 17:21

Dear All,

 I tried to get the inelastic spectrum of a molecule junction but I found the resources it required are really demanding. Could you give me some suggestions to reduce the resources?
Currently I am using 128 cores with 920 gb memory.
Thank you for your help.

Please find attached the input.

Best regards