Re: [QE-users] The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL

On Wed, Apr 22, 2020 at 5:54 PM Hongyi Zhao wrote: Any hints for this problem? Is it harmful? > it has been reported many times and it is harmless Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone

Re: [QE-users] Projwfc.x and Fortran runtime error: I/O past end of record on unformatted file

On Wed, Apr 22, 2020 at 9:15 PM Nelson Naveas < nelson.nav...@estudiante.uam.es> wrote: Could anybody give me an advice about how to solve this problem. advice: read http://www.quantum-espresso.org/forum , especially this point: - Remember that even experts cannot guess where a problem lies

[QE-users] Projwfc.x and Fortran runtime error: I/O past end of record on unformatted file

Dear all I was trying to perform a pdos calculation using projwfc.x, however, I got the following error message. Error termination. Backtrace: At line 1693 of file projwfc.f90 (unit = 99, file = './outdir/al.save/AUX2') Fortran runtime error: I/O past end of record on unformatted file

[QE-users] The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL

Hi, After running the phonon calculations, I find some output info as follows: Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL Note: The following

Re: [QE-users] High symmetry path and k points

On 22/04/2020 13:10, Lorenzo Paulatto wrote: 1). In any high symmetry, path let say Silicon Γ—X—U|K—Γ—L—W—X, what is the meaning of U|K, Hello, there is no standard for giving list of k-path points, you should ask to who gave you the string to be sure. My guess is that you have two paths:

Re: [QE-users] High symmetry path and k points

1). In any high symmetry, path let say Silicon Γ—X—U|K—Γ—L—W—X, what is the meaning of U|K, Hello, there is no standard for giving list of k-path points, you should ask to who gave you the string to be sure. My guess is that you have two paths: Γ—X—U and K—Γ—L—W—X such type of points drawn 

Re: [QE-users] dielectric function from turbo_lanczos

Dear Michal, > Thank you. The patch to turbo_spectrum didn't work for me (it does > compile but the results don't look good). Ok. Then one has to check this more carefully. > But I obtained really nice results with turbo_eels, thanks for recommending > it! Ok, great! You are welcome!

[QE-users] High symmetry path and k points

Hello All, I am a new user in QE, I am curious to know about two things: 1). In any high symmetry, path let say Silicon Γ—X—U|K—Γ—L—W—X, what is the meaning of U|K, In bandstructure, such type of points drawn at one sing points while there corresponding coordinates mention separately. 2). while

Re: [QE-users] dielectric function from turbo_lanczos

Dear Iurii, Thank you. The patch to turbo_spectrum didn't work for me (it does compile but the results don't look good). But I obtained really nice results with turbo_eels, thanks for recommending it! Best regards, Michal On Tue, 21 Apr 2020 at 14:10, Timrov Iurii wrote: > > Dear Michal, > > >

Re: [QE-users] Quantum Espresso results visualization

Hi Aldimar, ChemCraft (http://www.chemcraftprog.com/) has recently added QE support, although it is still very brittle. ADF and Schrodinger's Maestro can read/write QE files and automate calculations. Best, Michal Krompiec Merck KGaA On Tue, 21 Apr 2020 at 18:32, Aldimar Rodrigues wrote: > >

Re: [QE-users] Quantum Espresso results visualization

Dear Quantum Espresso friends and Aldimar Rodrigues, There are many ways to do this. One possible way is to use the ASE package (https://wiki.fysik.dtu.dk/ase/). You can use it to convert the QE output file to different formats, but you can also use the graphical user interface to view your QE