ABINIT Discussion Forums

Dear Abinit users I am trying to optimize a (3,3) CNT with c=3 (3 times the unit cell size in the z direction). After doing the ecut convergence study, when I did the k point grid convergence, the convergence was not achieving for the simulated CNT, as the ngkpt grid increases, the total energy firs...

Hi Seba, for an isolated system there is never any need for k-points. Hai mverstra, Thank you for the reply. But for my previous post on "How to calculate the phonon frequencies of an isolated molecule", you have replied to go ahead with k point definition as follows in the "trf1_4.i...

Dear Abinit users I have been trying to obtain the ground state geometry of an isolated molecule. I modified the k-point grid definition in "trf1_1.in" for AlAs to the desired molecule as follows: kptopt 0 nkpt 1 and used the ground state configuration obtained from that calculation for re...

Dear Abinit users, I am trying to calculate the phonon frequencies of an isolated molecule. I followed the tutorial response-function 1 and used trf1_4.in file to obtain the phonon frequencies at Gamma. I modified the common input variables in trf1_4.in which corresponds to a crystalline AlAs accord...

Hi Seba, the code will give you a default number of bands which is number of electrons / 2 (for spin) + 10% or so. Here we set it by hand to get only the occupied bands (for an insulator this is fine). The number of valence electrons are 3 and 5 for the 2 species, so 8 / 2 = 4 hai mverstra, Thank y...

Dear Abinit users I am trying to understand the abinit tutorial lesson on response function calculation 1 , "The ground state geometry of AlAs". In the input file trf1_1.in available in abinit/tests/tutorespfn/Input, the "nband" input variable has value as 4. I don't understand h...

Dear Abinit Users I would like to know whether can I implement van der Waals interactions using Abinit. In the website, all the vdW related input variables are still under the development variables section. Is there any way for including van der Waals interactions in Abinit simulations. Any help on ...

Dear Abinit users I have a doubt regarding the value of the converged ngkpt from the Abinit simulation of ngkpt convergence for a 4 by4 graphene supercell. I plotted the Etot versus ngkpt values in Excel, but I am not sure of which value I need to select as the converged ngkpt. The Etot versus ngkpt...

Dear Abinit users, I am trying to calculate the formation energy of a nitrogen-doped graphene system. The calculation needs the total energy of individual elements (carbon and nitrogen) that are present within the same structure. I know only to calculate the total energy of the whole system. Can any...

Dear Abinit users

I would like to know how can I plot the density or wavefunction around the Fermi level using cut3d. How can I use cut3d to get an individual density or wavefunction.
Is there any documentation available to refer.

Hope to hear from you,

Thanks and Regards
Seba

Hai Abinit users, I would like to know how can I plot the charge density around the Fermi level. Using cut3d, I generated the .xsf file and I got only the total density. I wish to know whether I could get the energy projected density using the cut3d utility of Abinit. Any comments on the above are g...

Well, you probably have a difficult system. Did you do lots of control experiments? Did you make sure that your model of Al-doped graphene itself gives predictions that agree with expt or intuition? Did you make sure you can accurately model an H2O molecule on a simpler surface, say pure Al or pure...

For transport in bulk systems you can use the package "conducti" this is within ABINIT. This uses the cubo formalism. For transport using the Landauer formalism you can use the WanT interface with ABINIT. (m) The interface is inside WanT, see the examples. You can also use Wannier90 to do...

Dear Abinit users

I would like to know which approximation (LDA or GGA) and what type of pseudopotentials (Norm conserving Troullier Martin type or Projector Augmented Wave) better for describing interactions which are non-covalent in nature.

Hope to hear a positive reply,

Thanks in advance
Seba

Dear Abinit Users Does anyone know whether Abinit can be used to perform electron transport calculations or is it possible to interface Abinit with any of the softwares that can perform quantum transport calculations. Please help me in this regard, if you know any information about this. Thanks in A...

Dear Abinit users I have seen in the Abinit website that by setting the input variable "prtwant" to 1, Abinit-WanT interface can be used, where it is also mentioned that 1 corresponds to the version of the WanT (1.0.1). Since the current version of WanT 2.5.0, what value I have to give for...

Hai Saurin I posted my doubt regarding the analysis of the results from Hirshfeld charge analysis on the forum, but till now I didn't get any reply. From your post I understand that you have done both Bader and Hirshfeld analysis using Abinit and got the results. So I thought you could help me with ...

Dear Abinit users I am very sad to say that for my last few posts in the forum, I didn't get any reply. I am posting my problem now with a hope that someone will help me with some suggestions. I am trying to optimize water molecule on aluminium doped graphene. Even after 182 iteration steps, the sel...

Dear Abinit Users I am trying to calculate the charges on some carbon atoms in graphene supercell using Hirshfeld charge analysis. I followed the steps for performing Hirshfeld analysis using cut3d and got results. But I cant understand the terms in the output such as Hirshfeld charge, net charge et...

sheng wrote:May I know you perform parallel or serial calculation?

Hai Sheng

Sorry for the delay in replying to the question.

I have done it in parallel using 8 processors. Does calculations in parallel can result in wrong results?

Hope to hear from you favourably
Thanks and Regards
Seba

Dear Abinit users I have seen in the Abinit website that by setting the input variable "prtwant" to 1, Abinit-WanT interface can be used, where it is also mentioned that 1 corresponds to the version of the WanT (1.0.1). Since the current version of WanT 2.5.0, what value I have to give for...

Dear Abinit Users I wish to clarify my doubt on whether energy of graphene sheet corresponds to the total energy (Etot) getting after running Abinit simulations or since graphene is a 2-dimenional material, whether the energy of graphene sheet corresponds to surface energy that I need to calculate a...

Dear Abinit Users

I would like to know whether the conducti utility of abinit can be used to compute the electrical conductivity of nanomaterials such as Carbon nanotubes, graphene etc.

Any comment on this are highly appreciated

Thanks and Regards
Seba

Hai
I want to calculate the electrical conductivity of graphene. Is it possible to calculates using ABINIT software. If possible, how can I do it?

Can anyone help me in this regard.

Thanks in advance
Seba

Dear Abinit Users I have been trying for a while to obtain the density of states plot of graphene. I have done the ecut and ngkpt convergence, then the optimization of atomic geometry of graphene and then tried to do density of states calculation using tetrahedron method. I am facing a great problem...