[Pw_forum] Re : Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

[prem sen]

Dear Dr. Iurii Timrov,
                            Thanks for the reply.
I was trying in different way to converge scf calculation in case of carbon
dimer without "smearing". First I converge the system using "smearing" then
again I performed the scf calculation by changing the "restart_mode" from
"from_scratch" to "restart". In this condition, the scf calculation for
carbon dimer is converging & also turbo_davidson.x is possible. Do you
think, this is a right approach ??


Also I have observed that if I am using hybrid functional, the system is
converging normally (keeping the restart_mode = from_scratch & without
"smearing").


Can I compute the absorption spectra for a molecule having triplet ground
state using turbo_davidson.x or turbo_lanczos.x ??











Thanks & regards,
Prem Sen
Ph.D. Student,
IIT Bombay,
Mumbai,India.
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