Author Topic: failed to optimize polarization energy  (Read 189 times)

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Offline sandy1593

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failed to optimize polarization energy
« on: January 15, 2019, 13:45 »
i was simulating constant strain rate deformation of a AL203 structure in NVT nose hoover with default parameters, at around 5.6k picosecond just as the fracture initiates the simulation ended giving the error "The optimization of the polarization energy failed, nlopt status: -1"
i am using Tangney_AlO_2013 potential for the simulation :

what could i be doing wrong or is it due to the choise of wrong potential??

Offline Petr Khomyakov

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Re: failed to optimize polarization energy
« Reply #1 on: January 16, 2019, 11:28 »
Which version of QuantumATK are you using?

Offline sandy1593

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Re: failed to optimize polarization energy
« Reply #2 on: June 18, 2019, 13:07 »
2019

Offline Petr Khomyakov

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Re: failed to optimize polarization energy
« Reply #3 on: June 18, 2019, 13:15 »
Please provide more details of your simulations, scripts and related log files.