Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

Dear Henry, Thanks for reply. I can see where you are coming from. I did put "crystal" because those coordinates are the "fractional" coordinates given by the "Crystal builder". Isn't crystal (in terms of the primitive cells) in QE equivalent to fractional? Thanks

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

You have set your atomic coordinates to the crystal coordinates: ATOMIC_POSITIONS >>>crystal<<< P -0.89832 0.89832 0.91944 P -0.39832 0.39832 0.58056 P -0.10168 0.10168 0.08056 P 0.10168 0.89832 0.91944 P -0.10168 1.10168 0.08056 P -0.60168 0.60168 0.41944 P -0.39832 1.39832 0.58056 P

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

Thanks for your help once again. I do not have XCrysDen and I have been having problems installing it. This is weird as with Crystal builder the atoms were well separated and different. One more thing: Where can I find the ccorect coordinates? any idea how to form the atomic positions?

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

Hi, You could use xcrysden to check your input. This is the result with your input: Number of Atoms: 8 Number of Frames: 12 WARNING: Atom 1 and atom 3 overlap !!! Atom 3 deleted !!! WARNING: Atom 2 and atom 7 overlap !!! Atom 7 deleted !!! WARNING: Atom 4 and atom 8 overlap !!! Atom 8

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

Dear Duc-Long, thanks for your response. I do not think they have the same coordinate. The "y" coordinate of one is 0.10168 while that of the 2nd is 1.10168, that is a difference of 1 ang. Elio From: pw_forum-boun...@pwscf.org

Re: [Pw_forum] Atomic positions for Black Phosphorus calculations

Dear Elio, ATOMIC_POSITIONS crystal P -0.89832 0.89832 0.91944 P -0.39832 0.39832 0.58056 _P -0.10168 0.10168 0.08056_ P 0.10168 0.89832 0.91944 _P -0.10168 1.10168 0.08056_ P -0.60168 0.60168 0.41944 P -0.39832 1.39832 0.58056 P 0.39832 0.60168 0.41944 These two atom positions have

[Pw_forum] Atomic positions for Black Phosphorus calculations

Dear all, I am trying to perform some calculations on Black Phosphorus (BP). To get the atomic positions I used the Crystal Builder, where I have chosen the lattice type to be base centered orthorhombic. The "builder" produced a set of cartesian and fractional (in terms of the primitive

[Pw_forum] System Relaxation Containing Charged_molcule

Dear researchers, I have 2 questions: 1. I am trying to relax a charged phosphate molecule over a MoS2 Nanoribbon and then do scf and bands calculation. I am informed of the such simulations for neutral multilayered TMDCs. That's why, I basically need to know how to incorporate these negative

Re: [Pw_forum] non-cubic dielectric tensor in a cubic crystal.

Hi Eduardo, I also get a non-cubic dielectric tensor for cubic semiconductors when I allow the computation of the nonanalytic terms by specifying a q-vector and q is not equal 0. But I do not fully understand what is going on here. I think (but not very sure) if you do not specify q then

Re: [Pw_forum] non-cubic dielectric tensor in a cubic crystal.

Hi Eduardo you used dynmat.x, didn't you? the \epsilon_0 tensor is computed is subroutine polar_mode_permittivity of PHonon/PH/dynmat.f90. The header mentions a nonexistent reference (the correct page number should be 184111): ! Algorithm from Fennie and Rabe, Phys. Rev. B 68, 18411 (2003) My

[Pw_forum] non-cubic dielectric tensor in a cubic crystal.

Hi, I am computing the dielectric funciton of a cubic material (CdTe). I am surprised that the to see a result like this the dielectric tensor below: # mode [cm-1][THz] IR 1 0.000.0. 2 0.000.0. 3 0.000.0. 4

Re: [Pw_forum] average.x - charge density

Dear Stefano de Gironcoli, Thank you for your prompt reply. Mohammad On Mon, Jan 11, 2016 at 9:33 PM, Stefano de Gironcoli wrote: > By definition of what an average is it should be 1/bohr^3 > > stefano > (sent from my phone) > > > On 11 Jan 2016, at 18:21, Mohamad Moadeli

Re: [Pw_forum] average.x - charge density

By definition of what an average is it should be 1/bohr^3 stefano (sent from my phone) > On 11 Jan 2016, at 18:21, Mohamad Moadeli wrote: > > Dear all, > > The charge density unit in QE has the dimensions of 1/(bohr)^3. I was just > wondering what the unit of

[Pw_forum] average.x - charge density

Dear all, The charge density unit in QE has the dimensions of 1/(bohr)^3. I was just wondering what the unit of the output of average.x (the charge densities are averaged in planes parallel to a specific dimension defined in the input file) is? 1/bohr or 1/(borh)^3 ? Best, Mohammad Moaddeli

Re: [Pw_forum] ERROR about FFT grid: their fractional translations are incommensurate with FFT grid

I do not get any fractional translation with the last QE version (it uses a smarter, or less dumb, algorithm to find only valid fractional translations). You may find 4 symmetry operations if you translate the origin in the x direction. I do not think there are other symmetry operations Paolo On

[Pw_forum] ERROR about FFT grid: their fractional translations are incommensurate with FFT grid

Hello! I'm trying to calculate band structures for boron monolayer. So I did scf calculation but there were some errors as below: 2 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT

[Pw_forum] Difference between LAYERS and SURFACES

Dear QE-GPU developers, what is the difference between layer and surface. think you. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Fwd: oscillating scf accuracy in relax run

Hello everyone, I am trying to relax the structure of the compound HoMnO3. The scf run converged in 27 iterations but the relax run does not converge and keeps on oscillating in scf accuracy. Why is this happening ? Is it because of the pseudopotentials ? I am new to quantum espresso. Please

[Pw_forum] convergence of slab

for LiF(001) surface how can I choose the convergence of slab ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] lattice parameter

the in plane lattice parameter is determined by the bulk. the atomic positions are determined by relaxation. beware of the possibility of surface reconstruction, especially for semiconductors. stefano On 11/01/2016 10:25, ilahi asma wrote: Hello all, I'm studing The LiF(001) fcc

[Pw_forum] lattice parameter

Hello all,I'm studing The LiF(001) fcc structure.how to choose the lattice parameter?? is it the same of the bulk Best regards.    Ilahi Asma , Phd.student, UR "Physical Properties of Heterostructures ",  PhysicsDepartment,Faculty of

[Pw_forum] Version 5.3.0 of Quantum ESPRESSO is available for download

Dear everybody, I am pleased to announce you that Version 5.3.0 of Quantum ESPRESSO (SVN revision 11974) is now available for download. You can find all related packages published on the QE-FORGE website at this link: http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=204 Or

[Pw_forum] (no subject)

Hello all,I'm studing The LiF(001) fcc structure.how to choose the lattice parameter?? is it the same of the bulk Best regards.    Ilahi Asma , Phd.student, UR "Physical Properties of Heterostructures ",  PhysicsDepartment,Faculty of