Re: [Wien] Clean_lapw before increasing number of k points in HSE06 calculation

2023-08-09 Thread shamik chakrabarti
Thank you Prof. Tran! On Wed, 9 Aug 2023 at 01:37, wrote: > clean_lapw should not be executed if the option -newklist is used for > the second calculation. Otherwise, yes. > > In any case, save_lapw should be executed. > > -newklist is recommended to reduce the number of iterations. > > On 08.08

Re: [Wien] Clean_lapw before increasing number of k points in HSE06 calculation

2023-08-08 Thread fabien . tran
clean_lapw should not be executed if the option -newklist is used for the second calculation. Otherwise, yes. In any case, save_lapw should be executed. -newklist is recommended to reduce the number of iterations. On 08.08.2023 18:22, shamik chakrabarti wrote: Dear Wien2k users,

[Wien] Clean_lapw before increasing number of k points in HSE06 calculation

2023-08-08 Thread shamik chakrabarti
Dear Wien2k users, I have run a HSE06 calculation with 8 k points. Now I want to run the same calculation by using 12 k points . Should I need to run clean_lapw before increasing the number of k points? Looking forward to hearing from you. with regards, -- Dr. Shamik Chakra