[Wien] Possible reasons for not getting plasma frequency.

[Pranjal Nandi]

Dear Community,

Hello. Requesting your kind guidance regarding the simulations of LiTiPO4.

I have attached the struct file of LiTiPO4. I am using a RKMAX of 8 and have tried with multiple K points from 100-8000.

All the convergences were successful without any error (version 21.1, parallelly compiling the 23.2 version as well in a different directory).

However, in none of them, I could obtain the plasma frequency (all showed 0), when I changed the injoint switch from 4 to 6.

Could someone kindly guide me on the possible reason for not obtaining any plasma frequency? Should I use higher RKMAX (I didn’t increase it due to the limit of “approximate numerical linear dependency as mentioned in the FAQ”)?

Thank you.

With warm regards,
Pranjal




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