[QE-users] [QE-GPU] compilation with SDK 21.5 and CUDA 11.4

Dear QE users, I'm trying to compile pw.x with SDK 21.5 and CUDA toolkit 11.4 regarding 2 Tesla K20c gpus (Intel Xeon E5-2650 processors). I know the gpuss and packages are working because I was able to compile lammps with them and it works. I have also compiled the test examples provided

Re: [QE-users] Defining C diamond structure cp.x

Dear Juniper, Perhaps I could help a bit. From the crystallographic point of view you don't need 18 atoms to represent the diamond structure, actually you need only 1 atom at (0,0,0), because the symmetry operations (translations and rotations) of the Fd-3m space group will take care of

Re: [QE-users] banduppy for band unfolding

Dear Ken, You can use the seek-path from materials cloud as already said, but if you want specify the number of points in your BZ path just use the following python script, also based on seek-path library: https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing

Re: [QE-users] how to choose properly the parameters value of nq1, nq2 nq3 in the ph.x inputfile.

Dear Yang Gang, I am learning QE but I would proceed like this: https://docs.google.com/document/d/1rA9VMpg_cQrmGpTiAalpF6J4LEIzDU2MrbSXNosxNI0/edit?usp=sharing I hope it helps. Best regards, Em qui., 27 de jan. de 2022 às 09:23, Gang Yang escreveu: > Dear QE experts: > I am doing

[QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

Dear QE users, I could not find a script or online tool for automatic generation of explicit q points along BZ paths, necessary as an input for matdyn.x (PHonon). So, I decided to write a script based on the Seek-path python module (https://pypi.org/project/seekpath/). Perhaps someone can find it

Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

such a script using the seek-path module. Thank you for your prompt response, best regards, Em qua., 19 de jan. de 2022 às 21:42, Hongyi Zhao escreveu: > On Thu, Jan 20, 2022 at 8:39 AM Hongyi Zhao wrote: > > > > On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via u

Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

perturbo code, just google perturbo code or > go at https://perturbo-code.github.io/ . > The first steps are purely qe based and might do the job. > > Patrizio > > > Marcelo Falcão de Oliveira via users > ha scritto: > > > Dear Hongyi Zhao, > > > >

Re: [QE-users] About matdyn.x and choice of "selected lines"

Dear Patrizio, See the following document in order to understand how to generate paths of q-points in the BZ with matdyn: https://www.quantum-espresso.org/Doc/INPUT_MATDYN.html#idm132 To find usual BZ paths for different structures use this online tool:

Re: [QE-users] Medium-entropy materials

Dear Connor Wilson, I suggest you using the QE input generator at Materials Cloud website: https://www.materialscloud.org/work/tools/qeinputgenerator Best regards, Em seg., 18 de jul. de 2022 às 10:46, Connor Wilson escreveu: > Hi everyone, > > I am trying to obtain a converged SCF

Re: [QE-users] Difference in k-path for electron and phonon bands

Dear Arthur, I agree with Giovanni. Notice that ph.x uses q vectors in units of 2pi/a0 therefore I think you should use the option tpiba_b for your k vectors in pw.x. Best regards, Em qua., 19 de out. de 2022 às 03:59, Arthur Arthur via users < users@lists.quantum-espresso.org> escreveu: >

Re: [QE-users] Fixing of positions of axis in 2-d materials

Dear Singh, I would not fix Z since you could have a kind of zig-zag bonding in your sheet (I don't actually know how your structure is...), instead I would fix just one atom in the space of the supercell, by putting 0 0 0 in front of its coordinates (see if_pos(1), if_pos(2), if_pos(3) in the

Re: [QE-users] q2r with qplot

Dear Aleksandra, I suggest the following. For ph.x: Title line outdir = 'your output dir' prefix = 'must be the prefix of your pw.x input' ldisp=.true. nq1=4 nq2=4 nq3=4 / For q2r.x: fildyn='matdyn' ! the prefix of the dynamical matrices

Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2

Dear Eesha, I think you should try starting_magnetization = 1 for breaking the symmetry. See the pw.x manual, it states that "Note that if you start from zero initial magnetization, you will invariably end up in a nonmagnetic (zero magnetization) state." Em qua., 5 de out. de 2022 às 11:34,

Re: [QE-users] postprocessing with plotband.x

Dear Henry, I used to have such errors when using any kind of text editors, because weird hidden characters were placed at the line ends. Try to use a very simple editor like vim or something similar. Perhaps it helps. Best regards, Em qua., 14 de dez. de 2022 às 11:07, henry odhiambo via users

Re: [QE-users] on k-point mesh

Dear Mahmoud, Use this command: K_POINT (automatic) nk1 nk2 nk3 sk1 sk2 sk3 From pw.x manual: automatic : automatically generated uniform grid of k-points, i.e, generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset. For further details see:

Re: [QE-users] SCF calculation with no convergence

Dear Bruna, I would suggest reducing mixing_beta even more, around 0.05, and also adding smearing. I understand that your system is an oxide however, as far as I know, smearing can improve convergence. Actually I'm working on a metallic system with 4 elements, 108 atoms and it converges before

Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data

ee > > PhD student at UNB/Canada > > ------ > *From:* users on behalf of > Marcelo Falcão de Oliveira via users > *Sent:* Wednesday, November 22, 2023 2:43 PM > *To:* Mpayami ; Quantum ESPRESSO users Forum < > users@lists.quantum-espresso.o

Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data

Dear Rezaee, If it helps I have an excel spreadsheet that automatically calculates the elastic constants for you. You just copy and paste data from QE to the spreadsheet and vice versa. It automatically calculates 6 possible distortions for your unit cell, thus you run the QE calculations and