Author Topic: Shape memory effect calculation using DFT  (Read 220 times)

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Offline sandy1593

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Shape memory effect calculation using DFT
« on: June 18, 2019, 13:19 »
I am trying to validate shape memory effect in NITINOL alloy using DFT calculations in Quantumwise. I started from Semi-empirical calculation, structure optimization, elastic constant calculation, molecular dynamics with NPT ensemble for reducing temperature to 10K, and then again elastic constants calculation for validation of any change in the structure.
 Problem is coming after molecular dynamics, i.e. NPT ensemble. I have done it using molecular dynamics in LAMMPS and it is working fine.
I don't know what is the problem here in quantumwise?

Offline sandy1593

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Re: Shape memory effect calculation using DFT
« Reply #1 on: June 18, 2019, 13:21 »
If you have any suggestion regarding any change in my script it will be very helpful.

Offline Petr Khomyakov

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Re: Shape memory effect calculation using DFT
« Reply #2 on: June 18, 2019, 21:49 »
Which script? And what is actually your problem?
« Last Edit: June 18, 2019, 21:52 by Petr Khomyakov »

Offline sandy1593

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Re: Shape memory effect calculation using DFT
« Reply #3 on: June 19, 2019, 11:26 »
I have mentioned all the issues in my question.

Offline sandy1593

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Re: Shape memory effect calculation using DFT
« Reply #4 on: June 19, 2019, 11:37 »
this is my input script and logfile.

Offline Petr Khomyakov

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Re: Shape memory effect calculation using DFT
« Reply #5 on: June 24, 2019, 11:47 »
Did you try to follow the recommendations given in end of the log file of your calculation, e.g., increasing interaction_max_range? That can be done through the QuantumATK NanoLab GUI or in the script directly.

Offline Anders Blom

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Re: Shape memory effect calculation using DFT
« Reply #6 on: July 19, 2019, 13:06 »
The error message is misleading, although probably technically correct. Your real problem here is that you cannot use the Huckel method to optimize the geometry or compute elastic constants (there is no repulsive part of the potential), you have to use DFT for that.