[Pw_forum] Bad energetic of Li adsorbed graphene by DFT-D2 using QE

Dear QE users, I'm trying to reproduce the Li adsorbed graphene with DFT-D2 using QE. The adsorption energy is very much underestimated (-0.66 eV/Li) as compared to the values found in the literature. My SIESTA vdW-DF/DZP value is -1.11 eV/Li, pretty much in agreement with the literature. I have u

[Pw_forum] Bad energetic of Li adsorbed graphene by DFT-D2 using QE

Dear QE users, I'm trying to reproduce the Li adsorbed graphene with DFT-D2 using QE. The adsorption energy is very much underestimated (-0.66 eV/Li) as compared to the values found in the literature. My SIESTA vdW-DF/DZP value is -1.11 eV/Li, pretty much in agreement with the literature. I have u

[Pw_forum] How to choose ecutwfc value?

Dear qe users, I'm a qe beginner, therefore, came up with a simple question. If i have to study the interaction of Li/Na with graphene, so in this case how will i choose the ecutwfc value? Should i do a convergence test w.r.t ecutwfc for pure graphene or I must check the convergence of Li adsorbed

Re: [Pw_forum] Selection of K point for band structure calculation

Dear Madhurya, 1) You just need to go through the high symmetry points. The link may be useful: http://web.mit.edu/xcrysden_v1.5.60/www/XCRYSDEN/doc/kpath.html) 2) Fermi energy is important. You can use grep Fermi filename-scf.out, The other values are for the energy range and how it will be div

[Pw_forum] Which PPs should be used for vdW-df calculation?

Dear QE users, I have studied that now VDW-DF (non-local) is implemented in QE. To use this, you just need to change the input_dft accordingly. I also read that you need revPBE for vdW-df calculations. I was not able to find the revPBE PPs. My question is, can we use PBE PPs if we are interested i

Re: [Pw_forum] Selection of K point for band structure calculation

How to decide that? For inverse spinel (CuFe2O4) with FCC structure (56 atoms), what is the minimum number of K point (approx) required? There is no such thing like minimum or maximum. You need to look at your bands. If it is smooth, then the number is fine. To be on a safer side, I would recommen

[Pw_forum] How to use vdW-df in QE?

Dear QE users, I'm interested in using vdW-df in QE. My simple question is: Can we use PBE PPs by just changing the input_dft parameter from pbe to vdW-DF etc, just like we do in VASP? Or we need to generate a vdW-DF PPs the way we generate for use in SIESTA? Or we need to use revPBE pps? Can som

Re: [Pw_forum] How to use vdW-df in QE?

Dear Paolo/Karim, Thank you very much for your prompt response. Actually, you missed the first part of my question. Can we use PBE pps by just changing the input_dft? Of course, the generate_vdw_kernel_table should be present. We use VDW-DF-SIESTA and M06 etc in Gaussian and sometimes we also use

Re: [Pw_forum] Van der Waals interactions

As per my limited knowledge, only one option can be used. vdW-df is non-local, so it does not need C6 etc. On Fri, Oct 27, 2017 at 6:10 PM, Eleftheria Gkogkosi wrote: > Hello, > > Is it acceptable to set input_dft='vdw-DF' and then also use > vdw_corr='DFT-D' in order to adjust london_c6(1) para

[Pw_forum] revPBE + vdW-df-c09x

Dear QE users, Can we use vdW-DF-c09x with revPBE pps or we need to build vdW-DF-c09x pp? Previously, I was told that no one generate PPs with vdW-df and in the funct.f90, I haven't found even a closer functional. Thanks Regards Saif Department of physics, UFJF, Brazil _

Re: [Pw_forum] Calculations stopped without printing any error

Dear all, I have solved the problem. Thanks Saif Department of Physics, UFJF, Brazil On Fri, Nov 3, 2017 at 8:46 PM, Saif Ullah wrote: > Dear QE users, > > I'm trying to reproduce the Li adsorption on a benzene ring reported in > this paper (Chemical Physics Letters 573 (2

[Pw_forum] Calculations stopped without printing any error

Dear QE users, I'm trying to reproduce the Li adsorption on a benzene ring reported in this paper (Chemical Physics Letters 573 (2013) 15–18) using vdW-DF. The calculations stopped without printing any error in the output file. The input and output files are attached in addition to the error file

Re: [Pw_forum] how to calculate binding energy of NaBiO3

Dear, Ebin = Etot - ENi - EBi - 3EO Or depends on how you write. For stability, you need to calculate phonons. Regards Saif Dept. Physics, UFJF, Brazil On 14 Nov 2017 6:51 am, "Sudha Priyanka" wrote: > Can anyone suggest how to calculate binding energy of my crystal NaBiO3 by > using Quantum

Re: [Pw_forum] how to calculate binding energy of NaBiO3

Also, keep in mind that the value (-/+) depends on the order of the equation. Regards Saif Dept. Physics, UFJF, Brazil On Tue, Nov 14, 2017 at 8:26 AM, Rajesh wrote: > Dear Saif Ullah, > The negative value of binding energy is not enough to predict stability? > Why do we need phonon ca

Re: [Pw_forum] how to calculate binding energy of NaBiO3

oncept. If energy of individual atoms is more than the compound, the compound is more stable and vice-versa. On Nov 14, 2017 19:01, "Saif Ullah" wrote: > I'm not aware of the system under study, but if it is a new material, then > one should calculate phonons to check the stability.

Re: [Pw_forum] Lattice constant from hgh pp

One quick question. Did you already optimize the structure using relax or vc-relax? Regards Saif Department of physics, UFJF, Brazil On Wed, Nov 22, 2017 at 10:58 AM, Dhara Raval wrote: > Dear all, > > my name is Dhara i'm M.Phil student from gujarat university > ,India and workin

Re: [Pw_forum] Error in running pdos calculations

Dear Mohammad, Would you like share your inputs... The following link may be helpful. http://www.democritos.it/pipermail/pw_forum/2009-August/013787.html Regards Saif Department of Physics, UFJF, Brazil On Wed, Nov 29, 2017 at 3:48 AM, Ubaid Mohd wrote: > Dear QE users: > > A davcio error ca

Re: [Pw_forum] Pseudopotential for indium

Dear Boulet, I think I found where the error is. You are using the atomic number of In instead of its atomic mass. Regards Saif Department of physics, UFJF, Brazil On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet wrote: > Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and > Ec

Re: [Pw_forum] Pseudopotential for indium

east for simple > III-V compounds like InAs. I would examine the effect of a denser k-point > grid, and of spin-orbit > > Paolo > > > On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah wrote: > >> Dear Boulet, >> >> I think I found where the error is. You are

Re: [Pw_forum] Pseudopotential for indium

UPF > Iit is used only by molecular dynamics, not by structural optimization. > > I don't remember In to be an especially nasty element, at least for > simple III-V compounds like InAs. I would examine the effect of a denser > k-point grid, and of spin-orbit > > Paol

Re: [Pw_forum] error- dE0s is positive which should never happen

It is a well-known error. The following links may be helpful. http://qe-forge.org/pipermail/pw_forum/2014-September/105225.html https://www.mail-archive.com/pw_forum@pwscf.org/msg29759.html Regards Saif On Tue, Dec 19, 2017 at 7:38 AM, B S Bhushan wrote: > Dear experts... > > I have received

Re: [Pw_forum] error- dE0s is positive which should never happen

opinion to insist: your system is sufficiently relaxed Paolo) I'm surely not a QE expert but when I have this kind of problem, I usually change (a bit) the positions of few atoms and do a relax calculation following by an scf-calc. Regards Saif Saif Ullah Departamento de Física Institu

Re: [Pw_forum] Phonon calculation of Silicene: ph.x

In addition, looking to the celldm, don't you think that a 15x10x1 mesh or so can be a reasonable choice? On 12 Jan 2018 4:51 am, "NEELESH GUPTA" wrote: > Dear Jagdish, > Yes sir you are right. Please consider it as a typo > error. > > On Thu, Jan 11, 2018 at 10:08 PM, Jagdi

Re: [Pw_forum] how to fix cellside

Or you can take a look at cell_dofree tag Regards Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 sul...@fisica.ufjf.br Cell# +55 32 9110-7851 https://www.researchgate.net/profile

Re: [Pw_forum] dependence of bandstructure to the basis set

Would you like to share your band structure plots? We haven't found such differences using different codes (siesta, gaussian, qe, vasp). It is difficult to say anything without looking at the bands, but i guess you are working with borophene. Regards Saif Ullah Departamento de Física Inst

Re: [Pw_forum] How to sum pdos from the different pdos file

The following link might be helpful. http://larrucea.eu/sum_states-py-2/ Regards Saif Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 sul...@fisica.ufjf.br Cell# +55 32 9110-7851 https

Re: [Pw_forum] Plotting phonon dispersion

Dear Eleni, Did you use ibrav=0? If so, then you need to use q_in_band_form=.false. q_in_cryst_coord=.true. You can get the path using Xcrysden Best, Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil