Salvador, The system is 7.83Angs in diameter and 12.78Angs in length. I already worked with carbon nanotubes with similar sizes and with the same combinations of metals without any problems.
[]'s, Camps On Fri, Nov 30, 2018 at 7:08 PM Salvador Barraza-Lopez <sbarr...@uark.edu> wrote: > This will be a not too specific comment and I have not looked into your > atomic system, but if your system dimensions are too dissimilar; i.e., if > the tube is too long, then you have a cycle of charge moving into and out > of your Ni atom, this process gets larger the longer an asymmetric > dimension is. I have seen this in multiple systems that have one direction > that is, say, orders of magnitude larger than the other two. This could be > aggravated if the forces are too large, this is, if the structural > optimization is not very strict. > > > So I would look at forces first, and maybe approach the Ni atom slowly > into the tube *by hand*, using the DM from the previous *ionic* step to get > you going. > > > Hopefully, these comments are useful. > > > -Salvador > ------------------------------ > *From:* siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of I. > Camps <ica...@gmail.com> > *Sent:* Thursday, November 29, 2018 11:23:50 AM > *To:* siesta-l@uam.es > *Subject:* Re: [SIESTA-L] [***Posible SPAM***]<< convergence problems > BN+Ni >> > > Dear Leonardo, > > Thank you for your advise. > > Unfortunately, your suggestions did not work :( > > []'s, > > Camps > > > On Wed, Nov 28, 2018 at 7:04 PM Leonardo Fonseca <fonsecal...@gmail.com> > wrote: > > You could try a smaller mixing parameter. Currently you are using > DM.MixingWeight 0.01. You could try 0.005 or even 0.001. If it works then > you can increase it back to see at which value convergence is lost. > > Em ter, 27 de nov de 2018 às 19:02, I. Camps <ica...@gmail.com> escreveu: > > Hello SIESTers, > > I am starting doing calculations with boron nitride nanotube interacting > with nickel. > > My problem is that SCF calculations are not converging for even 1500 steps! > > I am using several mesh cutoff energies (between 150 and 650 Ry) but the > problem persists. > > The input, pseudopotentials and output files are attached to this email > (and can be download from the link > https://drive.google.com/open?id=1s3Z-kQWcNptvGMX3pM7dbTR2FpVZLX74 > <https://urldefense.proofpoint.com/v2/url?u=https-3A__drive.google.com_open-3Fid-3D1s3Z-2DkQWcNptvGMX3pM7dbTR2FpVZLX74&d=DwMFaQ&c=7ypwAowFJ8v-mw8AB-SdSueVQgSDL4HiiSaLK01W8HA&r=d_wByFh562xnF38KR6av_HxjWbFMw90KK5BKq2dwiQc&m=8vdXSd45w4M0hHp4CImKWXV-yNpYNLjf6GzeVD2y6A8&s=yp0Mc62NicI6eDUsFqLpn_757uWL9lVgtOFM-f4-pUU&e=> > ). > > Any help, ideas are welcome. > > Regards, > > Camps > >
