Dear all, I finally figured it out. The problem was with the value of my DM.MixingWeight. It was very large. I changed it from 0.3 to 0.05 and my calculations are running smoothly now. The problem with a big value of DM.MixingWeight was that it gave very big values of dDmax in the output file. Thank you all for your time.
Bests, Mohammad On 1/11/15, Seyed Mohammad Tabatabaei <[email protected]> wrote: > Dear all, > > Thank you for your time. As I mentioned before I have taken my initial > parameters from a successful 2D MoS2 calculation. I am going to apply > your suggestions and If I was successful I would post the results > here. > > Best regards, > > On 1/11/15, Salvador Barraza-Lopez <[email protected]> wrote: >> Adding to Andrei's response, you may want to ensure that your electronic >> bands and lattice parameters for bulk MoS2 do reproduce published results >> (you are probably trying to go too fast). >> Best regards, >> -Salvador >> ________________________________________ >> From: [email protected] [[email protected]] on behalf of >> [email protected] [[email protected]] >> Sent: Sunday, January 11, 2015 11:53 AM >> To: [email protected] >> Cc: siesta-l >> Subject: Re: [SIESTA-L] Help regarding structural relaxations for AMoS2NR >> >>> Dear all, >>> >>> I am trying to relax an armchair MoS2 nanoribbon. My initial >>> coordinates are taken from the MoS2 sheet. My .fdf file together with >>> my intial positions are attached. The problem is that after about 70 >>> steps of CG relaxation, all the atoms are coming together and the >>> distances between atoms are much shorter than the initial ones. The >>> relaxed structure after about 70 steps is attached in elec.XV file. I >>> have successfully done relaxations for the MoS2 sheet but it seems >>> that I am not able to relax the nanoribbon. Any helps would be >>> apprecited. >>> >>> Bests, >>> Mohammad, >>> >> >> Dear Mohammad, >> some suggestions: >> >> 1. If you start a complicated system and a mess comes out, >> it might be a good idea to try to sort the things out. You have a bit >> too much of everything: many atoms, 70 CG steps, empty supercell whose >> dimensions you relax (that does not make sense anyway) etc. >> How about trying just bulk MoS2 first? >> Then, if it not not quite to expectations, you can pull different >> levers: basis, cutoffs, XC etc. If everything works fine, you can >> proceed to your nanoribbons or whatever. >> >> 2. If you expect help on a quite vague issue, >> it might be a good idea to provide at least the output file. >> There are not many cases when the error is seen right away from >> the input file, and to expect the colleagues to repeat your calculations >> just out of curiosity might be too optimistic. >> >> Have a nice day, >> >> Andrei Postnikov >> >
