[QE-users] 0.0000 in QHA outputs

Dear Quantum Espresso/QHA Users I am trying to calculate the entropy of a molecule (49atoms, C and H) in the gas phase using QHA provided with QE6.6. I could run the examples supplied with the QHA code. But when I run it for H2 molecule, I always get 0. in the case(H2).QHA.out file. Similar inf

Re: [QE-users] pp.x calculation very slow

Dear Professor Giannozzi, So if I understand you correctly, you did something like mpirun -np 18 pp.x -in Fe.pp.ldos.in on the nscf data wirh 14x14x14 and got the 560 cube files in 30 minutes? This is what I would expect/hope for as well. I will try this and if I cannot reproduce it there might

[QE-users] [QE-developers] Free electron wavefunctions

Dear QE Community and DevelopersMy colleagues and I are currently trying to find a way to output 'free electron wavefunctions' from QE. More specifically, we wish to simulate a 1D array of silicon atoms. We were thinking to do this by deleting the cell-dependent part of the Bloch wavefunctions in t

Re: [QE-users] Problem with ph.x

Dear Willem Thank you very much for your suggestion of themo_pw. This package has a nice feature that does exactly what I want. I ran thermo_pw with this control file &INPUT_THERMO find_ibrav=.TRUE. what='scf', / using a pw.x input file with ibrav=0 , unit cell vectors and atomic positions

[QE-users] Symmetry detection by pw.x

Dear Quantum Espresso friends, Hereafter you will find two pw.x input files: InputFile A and InputFile B. The files define the same system. The only difference is that in one of the files the atomic positions are translated to positions within the unit cell and to positions in the middle of the u

Re: [QE-users] Problem with ph.x

Dear Carlos and Quantum Espresso friends, In the past, I had severe problems with symmetry detection by Quantum Espresso. I’m studying stepped surfaces, such as Pt(221) and Pt(533) with S_2 symmetry. Depending on how I define the unit cell and the positions of the slab atoms therein, QE could or

Re: [QE-users] Simulated STM

Dear Hussam Bouaamlat (please sign always your posts to the forum with name and scientific affiliation) The negative or positive external potential applied to the STM tip roughly corresponds (if you neglect charging effects depending also on the tunneling current) to the offset between the

[QE-users] Simulated STM

Dear QE users, I am trying to simulate STM images, the only problem I have is the bias voltage. in experimental we use, for example, V = 0.3 V, but when I use QE I have to use atomic units. So what is the value I need to get the same V = 0.3V value? I'm sorry if this question sounds trivial. Best

Re: [QE-users] Problem with ph.x

Dear Paolo Thank you very much for your feedback. Is there any tool that I can use to convert the unit cell vectors and atomic positions in a format so that q-e recognize the correct symmetry and generates the appropriate input for q-e? Best regards, Carlos Reis. On Mon, Mar 22, 2021 at 8:50 P

Re: [QE-users] Dense k Point Interpolation to Arbitrary k Points for a Band Structure

> But I don't know how QE transforms the k vector corresponding to K and G to a > single number. I tried to read the source code but didn't understand it. Hello, it is just the length of the path. If you have two points, k and k', the length will be zero at the first point, and |k-k'| at the sec