Re: [Wien] Graphene + M

2024-03-09 Thread Lyudmila Dobysheva via Wien
08.03.2024 21:26, delamora wrote: I am trying to add atoms on top of graphene. Since it is a weak bond I need to use Non Local Van der Waals functional so I add Grafeno-M.innlvdw and run nohup run -p -nlvdw -NI & and then nohup run -p -nlvdw -NI -min -fc 1 & What happens is that the forces start

Re: [Wien] Graphene + M

2024-03-08 Thread Laurence Marks
You are fundamentally misunderstanding what is taking place. You should not be worried that the forces appear to be increasing. Please read *Mixing for Dummies* carefully. Then read it a second time. Don't fiddle with case.inM, the program almost certainly is doing a good job. In DFT the energy

Re: [Wien] Graphene + M

2024-02-21 Thread Laurence Marks
-- > *De:* Wien en nombre de > Laurence Marks > *Enviado:* miércoles, 21 de febrero de 2024 12:29 p. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* Re: [Wien] Graphene + M > > You cannot use -min for atoms for which you have -so as the forces in -so > are

Re: [Wien] Graphene + M

2024-02-21 Thread delamora
de 2024 12:29 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Graphene + M You cannot use -min for atoms for which you have -so as the forces in -so are incorrect. The only time you can combine the two is if the atom(s) for which you are adding -so cannot move. -- Professor Laurenc

Re: [Wien] Graphene + M

2024-02-21 Thread Laurence Marks
You cannot use -min for atoms for which you have -so as the forces in -so are incorrect. The only time you can combine the two is if the atom(s) for which you are adding -so cannot move. -- Professor Laurence Marks (Laurie) Northwestern University www.numis.northwestern.edu