Re: [QE-users] Projected DOS with Spin-Orbit Coupling ; users Digest, Vol 135, Issue 3

Hi, I have never done that calculation in QE, but i think i understand the colums, by spectroscopic sense. If the SOC is on, you have a total angular momenta (J), then the "s" orbital have only one value of J=0.5, and the "p" orbital have two, J=0.5 and J=1.5... Well, the system gives you the total

[QE-users] Raman spectra with GGA

Dear All, Recently, I have came across files and slides from MASTANI Summer School from 2014, in particular - the calculation of Raman spectrum of graphene nanoribbon. I would like to reproduce this example. Unfortunately, version 6.3 doesn't allow me to do that. This is he error message: %%

Re: [QE-users] ph.x from v6.3 reads wrong celldm

I think it was fixed in v.6.3 (not 6.3MaX that is a pre-release) by this one-line commit: https://gitlab.com/QEF/q-e/commit/9a579539b65bd1502d1f28747e483a1d1059f5f8 Paolo On Wed, Oct 3, 2018 at 2:25 PM Raphael wrote: > Hi, > > ph.x from v6.3Max reads from outdir unexpected values for celldm and

[QE-users] ph.x from v6.3 reads wrong celldm

Hi, ph.x from v6.3Max reads from outdir unexpected values for celldm and writes these in the header of .dyn . It leads to "rescaled" distances in .axsf and polarizability in the dynmat.x out (omega, IR, Raman tensor and depolarization factor are as expected). Hand-correcting the .dyn header (corr

Re: [QE-users] Projected DOS with Spin-Orbit Coupling

Dear Asad, about the order I'm not sure, but with SOC you cannot think of px or py or dxy anymore. For more details, see e.g. this paper: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.115106 working through the math you'll see that every, e.g., d-state can and will couple to a

Re: [QE-users] Wannier90_projection

Actually, I tried with an sp3 projection for 8 atoms phosphorene unit cell (8x4=32 wannier functions and 32 or more number of bands) but after running the exec pw2wannier90.x, *file.eig *giving the 24 number of bands which are less than the WFs which creating the problem for post-processing wannie

[QE-users] Wannier90_projection

Dear user, I am trying to calculate the transport properties using the wannier90 code with quantum espresso. My system is phosphorene and I am doing different dopings, molecule adsorption, and heterostructure devises with phosphorene. I want to know how to choose atomic projections for supercells

Re: [QE-users] Projected DOS with Spin-Orbit Coupling

For your Q#2. The general order is f(theta)*cos(0*phi), (f(theta)*cos(m*phi), f(theta)*sin(m*phi),m=1,l) so l=0: s l=1: pz, px, py l=2: dz2, dxz, dyz, dx2-y2, dxy *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Wed, Oct

[QE-users] Problems Computing Cholesky

Dear Quantum Espresso users, I have been trying to relax a 2x2x1 supercell of hematite, constructed using the relaxed structure of the rhombohedral unit cell of hematite, doped with Ge. However, I encountered an error indicating 'Problems Computing Cholesky'. I went through the previous discussion

[QE-users] Projected DOS with Spin-Orbit Coupling

Hi all, I did scf calculation (using pw.x) with flags lspinorb = .true and noncolin = .true. Then I run projwfc.x (for pdos). Following files were generated: 1) *pdos_atom#1(C)_wfc#1(s)* 2)* pdos_atom#1(C)_wfc#1(s_j0.5)* 3) *pdos_atom#1(C)_wfc#2(p)* 4)* pdos_atom#1(C)_wfc#2(p_j0.5)* 5) *pdos_atom#1

Re: [QE-users] Problem obtaining reliable cell constants from vc-relax (molecular crystals)

Just out of curiosity I ran it over night using the recommended pseudos from materialscloud.com (accuracy) and grimme-D3 vdw correction (vdw_corr='grimme-d3', ) and get this VC-Relax In: ## bravais-lattice in