I am trying to calculate spin-orbit coupling (SOC) using CASTEP (2017). But I could not optimize the geometry. In the output I got a warning "BFGS: WARNING - Geometry optimization failed to converge after 100 steps." How can I optimize the geometry?
It will be very helpful if someone provides suggestions or references.
Thanks in advance.
Hallo, Fahmida!
This warning means that 100 steps is not enough to obtain the optimal geometry. You should repeat the optimization with the last geometry (or with the least-energy one). You can increase the optimization step limit ( > 100) as well.
Best wishes
mb
Hello Fadla Abdelilah
Thank you for your reply. I need lattice parameter, band structure, density of states and optical parameters.
Best regards
Fahmida
For the lattice parameter and atomic position, you don't need SOC
for the partial density of state and optical properties, SOC-calculation not yet implemented in castep code.
you can only calculate band structure and total density of state,
concerning geometry optimization maybe you should first optimize your structure using norm-conserving pseudopotential. and strat energy calculation using SOC to investigate the force and stress applied to your structure and looking if you need more relaxation and stress minimization or directly calculate BS and SOC
I recommend you to use a more recent version
For the lattice parameter and atomic position, you don't need SOC
for the partial density of state and optical properties, SOC-calculation not yet implemented in castep code.
you can only calculate band structure and total density of state,
concerning geometry optimization maybe you should first optimize your structure using norm-conserving pseudopotential. and strat energy calculation using SOC to investigate the force and stress applied to your structure and looking if you need more relaxation and stress minimization or directly calculate BS and SOC
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