Re: [Pw_forum] band decomposed pdos,

You might try to use the latest development version of plotband.x available through the SVN server: http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo Now it can combine the data from bands.x and projwfc.x to assign a projection-dependent weight to each epsilon_k,v in the band

[Pw_forum] LDA+U problem

Well, this is not enough to prove that this was the real problem. If you look into your pseudopotential file (with a simple text editor), you should search for something like ?number_of_wfc? in the header. If the number is 0, surely you cannot use that PP in LDA+U calculations (but it should be

[Pw_forum] LDA+U problem

Dear Jiajie, on top of all these problems mentioned by Matteo and Andrei, there can be issues when the pseudopotential is not in a ?standard? format. For instance, if it was converted from another format, the atomic wave functions might be missing from the file (as, for instance, in the

[Pw_forum] PDOS in the presence of spin-orbit coupling

In general, you cannot, because in presence of spin-orbit coupling the spherical harmonics are not eigenstates of the atomic Hamiltonian. Therefore the code projects onto spin-angle functions (see PRB 71, 115106), which are eigenstates of total angular momentum J=L+S, and of its projections

[Pw_forum] pw2wannier USPP + spin orbit project status

Hello, I do not know who (if anyone) is currently developing such feature, but for sure it is not yet in the SVN repository. The header of pw2wannier90.f90 presently reads: ! pw2wannier was written by Stefano de Gironcoli ! with later additions by ! Jonathan Yates - spinors ! Arash

[Pw_forum] Hubbard forces without Hubbard U

Dear Dmitry, I am sure there is nothing puzzling in there. When lda_plus_u is true, but all Hubbard_U?s are zero, the Hubbard component of the forces are still computed and added to the total force, but such component will be zero (try verbosity=?high? to get them printed on output). In

[Pw_forum] How to modify the exchange and correlation potential?

vext.f90 ? > Dear users, > > I'm learning to generate UPFs using ld1.x code. We knew that the exchange > and correlation potential can be GGA or LDA, etc. My problem is: how could > I modify the potential expression? For example, I want to use a new > potential > based on GGA:

[Pw_forum] Transmission calculation for simple metals

Dear Vladislav, I mostly agree with what Nicki said here below. I also believe that in your case the problem is the ewind value, which is too small and can lead to some weirdnesses in the 2D-basis set reduction. You should try at least 4.0 and check convergence as suggested by Nicki. In my

[Pw_forum] Do we need to saturate the dangling bonds? and how to add vacuum?

You can "add" vacuum by increasing the cell size along z. In the ibrav=4 case this can be accomplished by increasing the celldm(3) parameter by a suitable amount. See also here: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp82000 HTH GS Sir, I am unable to

[Pw_forum] Do we need to saturate the dangling bonds? and how to add vacuum?

Dear Siddheshwar Chopra, Do you want to study a graphene flake or an infinite graphene layer. In the first case you need to saturate edges with H, and add enough vacuum both within the plane of the flake and out of the plane (remember that the code uses periodic boundary conditions in all

[Pw_forum] Magnetic moment

Dear Manoj, The code should give on output exactly what you are searching for. The total magnetization is the integral of (charge_density_up - charge_density_down) in the unit cell. The absolute magnetization is obtained by integrating the absolute value of that difference. GS Dear QE

[Pw_forum] Transmission from PWCOND

Dear Vladislav, I think there was an erroneous extra factor 2 in some PWcond versions between 5.0 and 5.0.2. I would stick to the latest stable version 5.1, recently released. Best regards, GS > I calculate the spin-polarized transmission for a tunnel junction > using the PWCOND code.

[Pw_forum] how to judge movement of HOMO and LUMO

band lineups at heterointerfaces. I agree with Nicola that the problem is subtle, given that a pure bulk calculation for an infinite solid cannot provide absolute energy levels. Hopefully someone with clearer ideas than me will be able to suggest alternative solutions. Best, GS Dear Sclau

[Pw_forum] how to judge movement of HOMO and LUMO

Dear Rajdeep Banerjee, the following paper http://journals.aps.org/prl/pdf/10.1103/PhysRevLett.101.046405 and related work in the Pasquarello group (EPFL) could also be of help to solve your problem. Best, GS Dear all, I want to look at the movement of valence band maxima

[Pw_forum] Bad termination in hybrid functional calculation

Dear Rajdeep Banerjee, the amount of information you posted is not sufficient to understand what kind of problem there is. The error message you report comes from the parallel environment and does not tell anything about the nature of the crash. It could be due to a segmentation fault

[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)

Dear Rajdeep Banerjee, I would suggest to use the latest stable version (5.0.3) of the code instead. Still, stress and tefield cannot be used together, even if you have norm-conserving pseudopotentials . However, forces are available, so you can still do a set of relax calculations for

[Pw_forum] Fwd: Error when using wannier_ham.x for graphene

I guess that, as for wannier90, you need to provide Bloch states and eigenvalues on a regular grid covering the full Brillouin Zone, not only the irreducible wedge. Practically speaking, try to perform a nscf calculation using nosym=.TRUE. before using wannier_ham. You might need to specify

[Pw_forum] Too big atomic spheres error

Dear Dr. Sclauzero Thanks a lot for your help and suggestion. I studied mentioned examples and changed my input files. I separated electrodes in another file with prefix='au', molecule with prefix='adn' and pwcond.x with prefixl='au', prefixs='adn' So fast! Please have a look at

[Pw_forum] Matlab call pw.x

Dear Lijuan, Please try to explain better your problem. What does it happen when you run that command within Matlab? Do you get an error message? Nothing happens? ...? I don't think the problem is mpi, the code should work anyway on one processor. It works on my Ubuntu desktop with QE 5.0.3

[Pw_forum] Constrained magnetic calculation

Dear Paresh, in my understanding you should start with a very small lambda value (e.g. 0.1), make sure the calculation has converged (not always trivial), then restart with a larger value. It is important to tune the steps by which you increase lambda. Increasing it by steps of 5 seems

[Pw_forum] tranmission calculation

Thank you very much for your reply, it is really appreciated. I will changed all parameters of my input file. I have a planer molecule in X-Y plane and I want to use a planar lead in Y-Z. I realized I have to change the transmission direction to Z. Good! Could I have a lead in X-Y plane