[QE-users] Non-collinear magnetism+spin-orbit coupling scf convergence

will be appreciated. Thanks, Zeeshan -- Zeeshan Ahmad Postdoctoral Scholar Pritzker School of Molecular Engineering The University of Chicago Web: https://ahzeeshan.github.io <https://ahzeeshan.github.io/> ___ The Quantum ESPRESSO community

[QE-users] k point symmetry and open_grid.x error

ter/open_grid> I used a 4 by 4 by 2 grid of k-points to generate the IBZ using kpoints.x code. Thanks for your help, Zeeshan -- Zeeshan Ahmad Postdoctoral Scholar Pritzker School of Molecular Engineering The University of Chicago ___ Quantum ES

Re: [QE-users] scf calculation end without a crash file

Hi, Your memory requirement from output file seems too high >4-5 GB per process. Are you sure you have that much memory? You can try running with reduced k point parallelization to reduce memory requirement. Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecu

[QE-users] [QE-GPU] configure error

Hi,I am trying to install quantum espresso 6.7-gpu for V100 gpu using the configure command: > export CUDADIR=/opt/packages/pgi/20.11/Linux_x86_64/20.11/cuda> ./configure CC=pgcc F77=pgf90 F90=pgf90 FC=pgf90 MPIF90=mpif90 --with-cuda=$CUDADIR --with-cuda-runtime=11.1 --with-cuda-cc=70

Re: [QE-users] workaround for projwfc with SG15 ONCV

e natomwfc was 128. -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecular Engineering University of Chicago ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lis

[QE-users] workaround for projwfc with SG15 ONCV

and I would have to rerun the scf calculation with the new pseuodopotential? Also, when I run projwfc.x without adding PSWFC section to Pb pseudopotential located in outdir/prefix.save/, the projwfc runs without giving an error but it assumes all atoms are I. Is this a bug? Thanks, Zeeshan -- Ze

Re: [QE-users] vc-relax and temperature

Hi Sergey, The ion_temperature flag only works with molecular dynamics, not with vc-relax which is used to find the optimum cell at 0 K. If you want temperature control and variable cell, you should use calculation = ‘vc-md’ Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School

Re: [QE-users] Memory requirement for open_grid.x

I managed to run this using 2 cores instead of all available cores (took only 30 mins), since Lorenzo I think had suggested earlier in the forum that it is a pain to run open_grid.x in parallel. Still would be interested to know if there are other ways of reducing memory requirement. Zeeshan

[QE-users] Memory requirement for open_grid.x

-i opengrid.in > opengrid.out with ~4 GB/core memory. Thanks, Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecular Engineering University of Chicago ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailin

Re: [QE-users] Nonlinear Core Correction

h your nlcc pseudos. Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecular Engineering University of Chicago ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

Re: [QE-users] k-point parallelization with localization_thr>0

Hi Lorenzo, The traceback points to error in the following lines of code. I’m using the 6.6 version: Pairs(full): 64 Pairs(included): 32 Pairs(%): 50.00 #0 0x7f7e1e1775cf in ??? #0 0x7ef9143ec5cf in ??? #0 0x7f1004e455cf in ??? #0 0x7f53ff1115cf in

[QE-users] k-point parallelization with localization_thr>0

000 0. 1.25e-01 0.5000 0. 0.5000 1.25e-01 0.5000 0.5000 0. 1.25e-01 0.5000 0.5000 0.5000 1.25e-01 Thanks, Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecular Engineering Univers

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

That worked, thanks Paolo. Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecular Engineering University of Chicago ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org

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

0.73500 K_POINTS automatic 8 8 6 0 0 0 Thanks, Zeeshan -- Zeeshan Ahmad Postdoctoral Researcher Pritzker School of Molecular Engineering University of Chicago ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list u

Re: [QE-users] wrong celldm(3) with ibrav -13 in phonon

Hi Pietro, I built the q2r.x executable using the tar file you linked and also the develop version. In both cases, I got the same error again. Do I have to run the pw.x and ph.x again to avoid the error? Thanks, -Zeeshan -- Zeeshan Ahmad PhD candidate, Mechanical Engineering Carnegie Mellon

[QE-users] wrong celldm(3) with ibrav -13 in phonon

dyn' zasr = 'crystal' flfrc = 'Li2CO31.fc' / —— Thanks, -Zeeshan -- Zeeshan Ahmad PhD candidate, Mechanical Engineering Carnegie Mellon University https://www.andrew.cmu.edu/~azeeshan/ <http://www.andrew.cmu.edu/user/az

[QE-users] restart pw.x md using cp.x outputs

so 6.2.1 compiled with -D__OLDXML flag. Thanks, -Zeeshan -- Zeeshan Ahmad PhD candidate, Mechanical Engineering Carnegie Mellon University ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] niter_cg_restart parameter in cp.x

’, ‘verlet’, ‘damp’ etc., conjugate gradient algorithm will be used to converge the wave function every 20 steps by default? Thanks, -Zeeshan -- Zeeshan Ahmad PhD candidate, Mechanical Engineering Carnegie Mellon University ___ users mailing list users

[Pw_forum] cppp.x not working with intel compiler

Dear users and developers,I succeeded in compiling and running cp.x using intel libraries and impi (intel-mpi) for qe-6.1 and qe-6.2. However, in both versions cp.x works but the post processing does not work i.e. cppp.x gives an error starting with (complete error attached): *** Error in

[Pw_forum] cp.x: atomic positions and cell parameters in restart file

the restart file anyway and this also shows up in output file: positions will be re-read from restart file. Thanks, Zeeshan -- Zeeshan Ahmad PhD student, Mechanical Engineering Carnegie Mellon University email: azees...@andrew.cmu.edu <mailto:azees...@andrew.cmu.edu> http://www.andrew.c

[Pw_forum] NVT simulations using cp.x

with such a high random displacement to achieve a temperature close to the required (high) temperature and then turning on the thermostat? Thank you, -- Zeeshan Ahmad PhD student, Mechanical Engineering Carnegie Mellon University email: azees...@andrew.cmu.edu <mailto:azees...@andrew.cmu.edu>