[QE-users] How to plot the |psi|^2 state for hole

Dear colleagues,I study hole states in B-doped silicon.How can I plot the |psi|^2 state for hole by means of 'lsign' command in pp.x?Or perhaps, is there another way? -- Best regards,Dr. Andrey Chibisov, Ph.D.Senior Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computing

Re: [QE-users] Open_grid error: Error in routine pw_readschemafile (1): xml data file not found

Dear Paolo, I appreciate greatly your response as it directs me to the obvious mistake that has cost me so much time. Thank you so much Sir. Atsue Tersoo PhD student, Department of Physics, University of Ibadan, Nigeria. On Mon, Jul 6, 2020, 4:33 PM Paolo Giannozzi wrote: > On Mon, Jul 6, 2020

[QE-users] Open_grid error: Error in routine pw_readschemafile (1): xml data file not found

Dear respected QE users, I have consistently have issues with open_grid.x code. Search on the archive did not yield positive results. The code crash consistently on the cluster machine and personal laptop. The error message returned by the code is Program OPEN_GRID v.6.4.1 starts on 26Jun2020

[QE-users] Carbon Nanotube work function calculation

Dear All I tried to use QE to compute the work function for some metallic single wall nanotubes. I studied the workfunction example provided by the QE code, and searched in the QE user archives where I found some useful descriptions on the calculation of work function, but I am still confused

[QE-users] Formation energy calculation of silicon - Reg

Dear all, I want to calculate the formation energy of silicon using quantum espresso , can you tell me the procedure or things I have to learn . With thanks, Singaravelan T R ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)

Re: [QE-users] Problem implementing Exact exchange part in HSE

24780 0.00 > >>>> >0.000.00 12.4279950260 > >>>> > > >>>> > I don't know what's wrong in my input file. > >>>> > > >>>> > > >>>> > > >

Re: [QE-users] pseudopotentials up to Z=118 ? / POTCAR files for QE ?

Hello again, I checked , and found the work of Tromach et al., https://doi.org/10.1039/C9CP02455G / . Authors constructed D3 enhanced PAW potentials for some superheavy elements, but only in VASP POTCAR format (see http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip ) . Is there a

Re: [QE-users] Open_grid error: Error in routine pw_readschemafile (1): xml data file not found

On Mon, Jul 6, 2020 at 5:27 PM TERSOO ATSUE wrote: > really? then you may have better luck with the correct namelist ("") Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax

Re: [QE-users] Doubling the k points for nscf calculation - Reg

Dear Singaravelan nscf or band calculations must be strictly performed *after* scf calculations, using the very same scf potential and calculating with this potential the eigenvalues at whatever k-point, requiring less computational resources than scf calculations. Intrinsically, there is

[QE-users] Doubling the k points for nscf calculation - Reg

Dear all, Let I am performing calculation for silicon. I performed convergence test for no.of k points with the scf calculation and found that no. of k points as 4 4 4 0 0 0. *Question:For nscf calculation the no. of k points has to be doubled or not ?. That is: 8 8 8 0 0 0.* For nscf calculation

Re: [QE-users] memory problem

Dear Neelam Other than this, it would be useful if you could also show the in/output files of your system. While it does not seem large the memory usage depends on the atoms/pseudopotentials you are using, size of the vacuum (if any). Best Oleksandr On 06/07/2020 11:52, Michal Krompiec

Re: [QE-users] memory problem

Dear Neelam, I am by no means an expert, but from my limited experience I can say that 4GB of RAM is not a lot, to put it mildly - but at the same time, your system isn't large. In this case, I wouldn't use any parallelization on k-points (pw.x -npool 1) and make use of symmetry as much as

[QE-users] memory problem

Dear expert and all I am making the supercell of 2x1x1 total 24 no of atoms, and perform scf calculation .but there is memory related problem currently i am using 4gb RAM. What can i do to solve this problem? Thanks in advance Neelam ___ Quantum

Re: [QE-users] Sum rule violation - turbo_eels

Dear All, > As far as I remember you might want to go up to 150-200 eV (if not more for > some cases) to be converged with respect to sum rule. Yes, this is the point. Integrations must be done to high energies, and this is not expensive at all using turbo_spectrum. Best, Iurii -- Dr.