Dear Prem Sen,
> 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 ?? I am not sure, but I would probably not rely on this approach. I think that if the system is gapped, then it should be possible to converge the ground state calculation without any intermediate calculation with a smearing. > Also I have observed that if I am using hybrid functional, the system is > converging normally (keeping the restart_mode = from_scratch & without > "smearing"). This seems to indicate that with a hybrid functional you open a gap, and hence no smearing is needed in the calculation. > Can I compute the absorption spectra for a molecule having triplet ground > state using turbo_davidson.x or turbo_lanczos.x ?? If this amounts to perform a spin-polarized calculation (and include magnetism), then these codes cannot be used because it is not implemented (currently only spin-unpolarized calculations can be performed with turbo_davidson.x and turbo_lanczos.x). Regards, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher Swiss Federal Institute of Technology Lausanne (EPFL) Laboratory of Theory and Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland ________________________________ From: [email protected] <[email protected]> on behalf of prem sen <[email protected]> Sent: Tuesday, January 31, 2017 7:18 PM To: [email protected] Subject: [Pw_forum] Re : Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x 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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