[QE-developers] Problem regarding system size of Ti3C2O2-H2O interactions

[Arka Prava Sarkar]

Dear all,
I am trying to find out the effects of system size of the above mentioned
system (1 water molecule on Ti3C2O2 sheet) for 4x4x1, 5x5x1 and 6x6x1
supercells. The expectation is that the Binding energy should not vary as
the system size increases. In my case, the binding energy difference is not
negligible between either 441 and 551 or 551 and 661 systems. Please let me
know the possible changes required. I am attaching the input and output
files.

-- 

*Thanks and Regards,*

*অর্ক প্রভ সরকার*
 *Arka Prava Sarkar*
*Junior Research Fellow, *
*Centre for Computational and Data Sciences (CCDS)*
*Indian Institute of Technology, Kharagpur*
*West Bengal-721302*
*email1 : sarkar.arkaprava200 at gmail.com <sarkar.arkaprava200 at gmail.com>*
*email2 : arkaps.ccds at iitkgp.ac.in <arkaps.ccds at iitkgp.ac.in>*
<http://www.linkedin.com/in/quantum-arka-phys-497052>
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