Discrepency between MPP and Pcrytsal
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Hi,
I am trying to simulate a slab model of thin film on substrate. When I ran the job, there was a convergence problem in the SCF cycle. My initial suspect was the interface, since I don't have extract geometrical configuration it was only a pure guess.
So I ran a calculation with only the substrate, but still it did not convergence in SCF cycle with MPPcrystal. I reran the same calculation of only substrate with Pcrystal it converged in 20 cycles. So why is there discrepancy between both versions. I am attaching the input and output for both calculation here.
Substrate_MPP.out
Substrate_MPP.d12
Substrate_Pcrystal.out
Substrate_Pcrystal.d12To check if there is any issue with the MPP compilation, I added the REPLDATA tag in MPP input, so that it runs as Pcrystal, this time it again converged in 20 cycles.
I would like to use MPPcrystal for my final structure of thin film to speedup the calculation and avoid memory issues, so could you let me what is the issue I am encountering with both the versions.
Thanks & Regards,
Rams -
Hi Rams,
I’ll look into this issue further, but in the meantime, could you please try running the MPP version with the same input, just without the DIIS keyword, and let me know if that converge?
