[QE-users] Electron-phonon calculations stopped and exited

Dear All, I try to perform el-ph calculations using ph.x (current developer version) with the input below, but the calculations stopped and exited just before the initiation of electron-phonon interaction calculations. Is this a bug of ph.x ? Any solution to this issue? I look forward to

[QE-users] pseudopotential file reading error in 6.6a2-gpu

Hi, I obtain the following error (only in the gpu version) when I change my ONCV pseudopotential to fully relativistic: FIO-F-225/list-directed read/internal file/lexical error-- unknown token type. In source file xmltools.f90, at line number 107 It seems to be due to the pseudopotential file

[QE-users] data/workflows positions at epfl

Dear all, in case it can be of interest, we have 2 positions at EPFL on data analytics, data integration, and simulation/machine-learning workflows - QE experience would be particularly precious. All info on applications (deadline Nov 6) at the link below. nicola

Re: [QE-users] mesh mismatch

>From the ATOMPAW side,I will be very happy to adjust the output for Quantum Espresso as necessary to accommodate any new UPF formatting. Thanks, Natalie N. A. W. Holzwarth email: nata...@wfu.edu Department of Physics

Re: [QE-users] mesh mismatch

On Thu, Oct 22, 2020 at 5:16 PM Sergey Lisenkov wrote: I encountered a problem with my PAW pseudopotentials from ATOMPAW: > > mismatch mesh > > that comes from upflib/read_upf_new.f90 > > I checked my UPF file and I see that meshes are different in some places > of the file, however v.6.6 is OK

[QE-users] mesh mismatch

Dear all, I noticed that in developing version of QE several bugs related to DFT+U were fixed so I tried to use the latest snapshot. However, I encountered a problem with my PAW pseudopotentials from ATOMPAW: mismatch mesh that comes from upflib/read_upf_new.f90 I checked my UPF file and I see

Re: [QE-users] [QE-GPU] nscf calculation problem

On Thu, Oct 22, 2020 at 4:36 PM lorenzo bastonero < lorenzo.baston...@edu.unito.it> wrote: > I need to calculate several bands (i.e. 8000) for GW calculations. it's not "several bands", it's "a lot of bands". QE is not optimized for such a case (and I don't think it will ever be). The printout

[QE-users] [QE-GPU] nscf calculation problem

Hi, I’m currently running on Marconi100 nscf calculations (qe v 6.6) for the interface of two monolayers (which I already studied separately and got no issues). I need to calculate several bands (i.e. 8000) for GW calculations. Running on 2 nodes with npool 2, the dynamical RAM per process is

[QE-users] B3LYD

Dear all I am so sorry for this trivial question. I am using the quantum Espresso.6.4 (turbo_laczos.x program) for studying the optical properties of graphene quantum dots. Is the list of functionals available for PWscf on the QE home page include B3LYP hybrid potentials. Also , what is the

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

On Thu, Oct 22, 2020 at 6:23 PM Timrov Iurii wrote: > > > Is it possiable for me to iterate on the result of the first solution > > to achieve more precise results? > > I do not understand your question. Sorry for my unclear/erroneous/misleading description. You said the following, > The

Re: [QE-users] NEB : path length is increasing

Thanks a lot Dr. Antoine Jay for your help. I've went through your paper, r-ART is by far more faster & precise than NEB, i will try it.  On Wednesday, October 21, 2020, 11:48:33 PM GMT+4, Antoine Jay wrote: Dear Omar, After your pre-converged step, you can copy all the intermediate

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

> Is it possiable for me to iterate on the result of the first solution > to achieve more precise results? I do not understand your question. Please do not forget to add your affiliation. Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

On Thu, Oct 22, 2020 at 4:41 PM Timrov Iurii wrote: > > Dear Mohammad, > > > > Is it related to the diagonalization algorithm? > > > No > > > The problem is in the postprocessing step of the HP calculation. In your > calculation you perturbed only one Ni atom, and then the HP code tries to >

Re: [QE-users] pp.x does not seem to finish

sorry I thought the execution of PW went fine. It seems you have compiled the program for serial execution and then linked to parallel libraries. you should configure for parallel execution and recompile the codes. if it doesn't work, could you send me the make.inc file for checking  ?

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

Dear Mohammad, > Is it related to the diagonalization algorithm? No The problem is in the postprocessing step of the HP calculation. In your calculation you perturbed only one Ni atom, and then the HP code tries to reconstruct the whole response matrix chi [see Eq. (21) in PRB 98, 085127

Re: [QE-users] pp.x does not seem to finish

On Thu, Oct 22, 2020 at 10:17 AM Thanh-Nam Huynh wrote: > When I set OMP_NUM_THREADS=64 and ran > mpirun -np 2 ... > in the output, the first lines were printed out twice. > Meanwhile, when I set OMP_NUM_THREADS=1 and ran > mpirun -np 40 ... > every line was printed out 40 times in the output

Re: [QE-users] pp.x does not seem to finish

Dear Pietro and Marcelo Albuquerque, I followed your instructions and the job has done greatly. However. there is something weird in the output file. When I set OMP_NUM_THREADS=64 and ran mpirun -np 2 ... in the output, the first lines were printed out twice. Meanwhile, when I set