Re: [QE-users] hp.x - appropriate way to handle single dopant

slam/homepage === On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users wrote: Hello all, I am investigating single TM dopant in wide band gap semiconductors such as Co in ZnS. I am using a 64 atoms supercell where I replaced one of the Zn atom with

[QE-users] hp.x - appropriate way to handle single dopant

Hello all, I am investigating single TM dopant in wide band gap semiconductors such as Co in ZnS. I am using a 64 atoms supercell where I replaced one of the Zn atom with a Co atom. I tested several convergence with respect to the supercell size. My results seem fine except the band gap. Now I

[QE-users] Difference between data file saved inside outdir

Hello all, After a spin-polarized scf calculation, I have several files such as wfcup#.hdf5, wfcdw#hdf5 etc in in outdir/prefix.save. The number of the files are equal to the 2*number of k points. However, after nscf calculation, I am getting more data files in the outdir (not in outdir/prefi

[QE-users] which data files need to be saved for assuring reproducibility?

Hello users, I have done some calculations using QE (used pw.x, dos.x, bands.x, pp.x). I want to make sure that my results are reproducible. In this case, which data files should I keep forever? So far I am keeping all the data files in the outdir directory. I noticed that inside the outdir,

Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization

Thanks Guido. I understand this starting_magnetization switch now. I wasn't using DFT+U since I first wanted to see what happens without any U correction and planned to use U correction later. But this is a good suggestion to set a near 0 U value to have the occupation matrix in the output. I w

[QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization

Hello QE users, As I understood that thestarting_magnetization is used to break the spin symmetry and can affect the solution. When I did a simple calculation changing starting_magnetization, it always converged to the same ground state. However, I noticed that for other structures, this is no

[QE-users] pw.x - understanding magnetization

Hello QE users, I am trying to understand how to appropriately set the |starting_magnetization |value and how to interpret the output related to magnetization in the pw.x. I tested for a simple system (BCC Fe) with various |starting_magnetization |and observed that it doesn't matter. The |tot

[QE-users] DFT-1/2 calculation using QE

Hello everyone, I saw that DFT-1/2 method can improve electronic properties (with some caveat) without increasing computational cost with respect to ordinary DFT. For VASP, there are programs available that can prepare the POTCAR for DFT-1/2 calculation. My question is does QE also have some p

[QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory

Dear users, I am trying to run pw.x in a cluster (centos) that requires loading three modules: intel, impi, and quantum-espresso. Now, I am getting an error saying: `pw.x: error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory`. According