Re: [QE-users] on the use of tb09 functional from libxc

Hi, What I could verify is that, in a simple test on rutile TiO2, I obtain the same total energy (to within 10**(-7) Ry) with any of these lines in the input file: input_dft='sla+pw+tb09+tb09' input_dft='pw+pbc+tb09+tb09' input_dft="noc+nogc+tb09+tb09" The first case is the one specified

[QE-users] Strange phonons frequencies with spin included

Dear developers, Recently I was trying phonon calculations with spin, and was getting strange results, so I went down to one carbon atom in vacuum expecting frequencies to be close to zero. However, it seems that results vary a lot giving frequency -51 cm^-1 for C.pz-n-kjpaw_psl.0.1.UPF

[QE-users] final scf stuck in first iteration and relaxed hexagonal cell parameters changes abnormally

Dear Users, I have three queries as mentioned below: Query-1 I am relaxing (vc-relax and vc-relax with cell_dofree=xyz) the hybrid perovskite structure. In both, the case the vc-relax goes well and prints final relaxed ordinates (End final coordinates ). As in the newest QE version, 6.2.1, the

Re: [QE-users] users Digest, Vol 130, Issue 15

orresponding to zero pressure obtained > from relaxation or with the same obtained from the series of single scfs? > > > Regards. > -- > Sudip Kumar Mondal > DST INSPIRE Fellow > High Pressure & Temperature Laboratory > Dept. Of Physics/Geological Sc. > Jadavpur Un

Re: [QE-users] Band Structure and DOS contradiction

Maybe you could send input files and a plot of DOS and band structure to help people to figure out what is happening. If DOS and band structure do not agree with each other, I would not trust to either!!! What do you mean that you repeat the calculation with **different theory** Giovanni

[QE-users] Band Structure and DOS contradiction

Dear Experts, I am analyzing defected graphene with different dopants. In very few cases... I end up having contradictory DOS and Band structure. The Band structure shows a small band gap at the fermi level, however, the DOS shows states on the fermi level. Same result appears even if the

Re: [QE-users] Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials

Actually, US pseudo potential for Sb is downloadable at the Pseudopotentials page of Quantum-espresso http://www.quantum-espresso.org/pseudopotentials/ps-library/sb The files you find are built using pslibrary:

Re: [QE-users] Which celldm(i) to choose for DOS

Dear Sudip, I’m not sure I’ve fully understood your question. You are saying that, after a vc-relax calculation, you use the final output lattice parameter(s) in a single scf run, and you obtain a different pressure, aren’t you? As far as I remember, during vc-relax the code uses a fixed

[QE-users] Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials

Dear Quantum Espresso users, I have calculated band structure of Sb (Antimony) based intermetallics, and I have calculated band structure of the alloys using NORMCONS Pseudopotentials. The density of states and band structure is matches with the reported results, but their magnetic moments are

[QE-users] Which celldm(i) to choose for DOS

Hi all , I'm currently using QE 5.4.0. & I have a general question regarding the calculation of density of states (LDOS & PDOS). Before estimating any physical observable we optimize (relax/vc-relax or sometimes both) the structure in hand to obtain accurate lattice parameter(s) corresponding to