Re: [Pw_forum] regarding supercells in graphene nanoribbons

Thanks sir,but i have written it in matlab code,and i am getting the LDOS ,conductance as well as EK diagram,there is hoppings inside supercells also sir,I can share the matlab script here if you want. regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan

Re: [Pw_forum] regarding supercells in graphene nanoribbons

Hi, SP perhaps positions of atom is not correct and they repeat in second layers, but again with Giovanni reply, share your input so user look and comment correctly. SKG On Tue, Jun 16, 2015 at 8:16 PM, Surender Pratap < suren1986dhala...@gmail.com> wrote: > Thanks a lot sir,i have taken width

Re: [Pw_forum] regarding supercells in graphene nanoribbons

Thanks a lot sir,i have taken width of the ribbon is 4,but now in my calculation it is becoming two times ,that means 8 sir,which i am not able to understand sir,why it is happening like this sir.Please help me in this matter sir. regards Surender Pratap Research Scholar Physics Department BITS Pi

Re: [Pw_forum] regarding supercells in graphene nanoribbons

Dear S. P., 8 could be the right or the wrong Number, it depends on which are the orientation and the width of the nanoribbon. How did you choose that number? Nobody will be able to provide help if you do not provide sufficient information. Giovanni Inviato da iPad > Il giorno 16/giu/2015,

Re: [Pw_forum] control strain calculations

>if you can please give me more details about how to control the number of cell >relaxed , because it is the same with >different press-conv-thr . for example I want to relax only the c axis keeping >a and b fixes, by using cell-dofree='z' , >but I would give the number of c which i want to relax

[Pw_forum] Can the result of relax mode be recongnized as one representive of snapshots of molecular dynamics?

Dear all, Can the result of relax mode be recongnized as one representive of snapshots of molecular dynamics? Regards, Shaofeng -- Shaofeng Wang, Ph.D Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang,

Re: [Pw_forum] question about hybridized atoms

On Tue, Jun 16, 2015 at 11:14 AM, yelena wrote: > Thank you for the answer. > So structure like in Zhang et al. PNAS 2015 112 (8) 2372-2377 can't be > modeled like that? i don't know. i have not read that paper and i don't care. > Maybe I didn't understand a way this structure is made. that is

Re: [Pw_forum] question about hybridized atoms

Thank you for the answer. So structure like in Zhang et al. PNAS 2015 112 (8) 2372-2377 can't be modeled like that? Maybe I didn't understand a way this structure is made. Thank you! On 2015-06-16 16:53, Axel Kohlmeyer wrote: > On Tue, Jun 16, 2015 at 10:47 AM, yelena wrote: >> Dear All, >> I w

Re: [Pw_forum] question about hybridized atoms

On Tue, Jun 16, 2015 at 10:47 AM, yelena wrote: > Dear All, > I wanted to model structure with sp2 and sp3-hybridized carbon atoms. > So to do that, i need to put 2 types of carbons in my pw input, lets no you don't. in quantum mechanical calculations hybridization is not an input parameter but a

[Pw_forum] question about hybridized atoms

Dear All, I wanted to model structure with sp2 and sp3-hybridized carbon atoms. So to do that, i need to put 2 types of carbons in my pw input, lets call them C1 and C2s. And there I have to add information about hybrid orbitals. I am not sure how to do that. Can anyone offer me some advice or

[Pw_forum] pbe+vdW

I'm going to perform a set of calculation using PBE functional for modified MoS2: a layered compound with layers bound by vdW forces. Since I need to estimate interlayer distances with at least 0.5A precision, I need to explicitly account vdW forces, since vanilla PBE grossly overestimates equilibr

[Pw_forum] regarding supercells in graphene nanoribbons

Dear all users Can any body tell me please how many atoms are taken into supercells of Hamiltonian,in my calculation of graphene nanoribbons ,i am taking 8,is it right to take 8 ,how 8 are coming i am not able to understand. regards Surender Pratap Research Scholar Physics Department BITS Pilani

[Pw_forum] question about a2F(w) generated by lambda.x and matdyn.x

Dear all, I have a question about the Eliashberg spectral fuction a2F(w). Both the codes lambda.x and matdyn.x can produce a2F(w) and lambda. Because the electron-phonon coupling constant lambda can be calculated by the integration of a2F(w) in the frequency space. For simplicity, I will only disc

Re: [Pw_forum] total magnetization and absolute magnetization

Dear Rebaza Thanks so much I don't any expect amount of total magnetization but I changed starting magnetization and allof them tot =0 and absolute=0.75 except one case. I don't Know why this happened? Thanks a lot Best Regards On Thu, Jun 11, 2015 at 2:49 PM, Elham wrote: > Dear Rebaza

Re: [Pw_forum] QE-5.1.2: NEB.X Crashes with MPI errors

Dear Paolo, thanks a lot for the reply. No CRASH file is produced. I will try to recompile reducing the optimization level. Maybe it helps. Best regards, Mauro. 2015-06-16 11:42 GMT+02:00 Paolo Giannozzi : > > > On Mon, Jun 15, 2015 at 4:13 PM, Mauro Sgroi < > maurofrancesco.sg...@gmail.com> wrot

Re: [Pw_forum] Projection of dos on to molecular orbitals

Dear Vasudevan, the tool is aimed at what you are willing to do with: "Full system" the molecule adsorbed on a surface. "Part" the molecule in gas phase. Statement 2) below refers to the atomic orbitals, not to the eigenstates. This tool passes through an atomic-basis-set representation, and th

Re: [Pw_forum] QE-5.1.2: NEB.X Crashes with MPI errors

On Mon, Jun 15, 2015 at 4:13 PM, Mauro Sgroi wrote: > Inserting the cobalt atoms neb.x crashes during the calculation on the > second image. > No error is printed in the log but in the standard output I obtain: > > 2 2 INTERMEDIATE_IMAGE > [t12node084:17231] 55 more processes