QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sandy1593 on January 15, 2019, 13:45

Title: failed to optimize polarization energy
Post by: sandy1593 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??

Title: Re: failed to optimize polarization energy
Post by: Petr Khomyakov on January 16, 2019, 11:28

Which version of QuantumATK are you using?

Title: Re: failed to optimize polarization energy
Post by: sandy1593 on June 18, 2019, 13:07

2019

Title: Re: failed to optimize polarization energy
Post by: Petr Khomyakov on June 18, 2019, 13:15

Please provide more details of your simulations, scripts and related log files.