[QE-users] EPW Electron Linewidth

Hi Everyone, I've recently done electron-phonon coupling calculations using EPW and I was curious about the format of the electron linewidth file. For example, this is the start of the output. # Electron linewidth = 2*Im(Sigma) (meV) # ik ibnd E(ibnd)

[QE-users] Stop Error Reading File Header

Dear all, I am getting this error after running plotband.x This is my first line of .dat file nbnd= 60, nks=51 / 1.00 0.00 0.00 -44.024 -41.363 -40.939 -39.993 -39.702 -39.423 -39.341 -39.113 Regards Fariba Islam Bangladesh University of Engineering and

[QE-users] How to optimize degauss and K point - reg

Dear all, I am using occupations as "smearing". Within that we have 'gaussian' , 'mathfessal Paxton' , 'mazari Vanderbilt'. In each case we have degauss varying starting from 0.01. Similarly we have different K points which also has to be optimised. Qn 1: I know that we have to optimize degauss

Re: [QE-users] Error while running bands.x

Please see here: https://gitlab.com/QEF/q-e/-/commit/ae10ca1bd28e1ddc6bb4dc4a69180cb1769cf2cb On Wed, Dec 16, 2020 at 4:31 PM Manoar Hossain wrote: > Dear experts, > > I want to plot band-structure for 2D materials. I have done PWscf then > PWbands calculations, now I am running bands.x

Re: [QE-users] error regrading valence+core charge density plot

Hello Soumyadeep, For valence+core charge density, try to use plot_num=21. Anyway, I really do not know where this error comes from. But as a suggestion, if you really need a cube file, I would try to perform it including the spin_component variable as well, just for the sake of a test.

Re: [QE-users] [ge-GPU] compiling q-e-gpu-qe-gpu-6.7

Dear Mohammad, CUDA may be installed somewhere else, anyway, if you want to skip the environment check, you may configure QE with this command ./configure FC=pgf90 F90=pgf90 CC=pgcc --with-cuda=yes --enable-cuda-env-check=no --with-cuda-runtime=SETME --with-cuda-cc=70 --enable-openmp

[QE-users] Error while running bands.x

Dear experts, I want to plot band-structure for 2D materials. I have done PWscf then PWbands calculations, now I am running bands.x executable but getting errors *Error in routine scale_sym_ops (2): incompatible FFT grid* Any help will be appreciated. Thanks in advance, Regards, --

Re: [QE-users] Pseudopotential not readable

Hi Pooja Sorry I forgot to remove the xml header before uploading it. In these cases you may either download it using wget or curl, or simply right click, select visualize source an then select all and copy as usual. I am going to remove the header in any case. Best regards Pietro Sent

Re: [QE-users] Pseudopotential not readable

Thank you so much for considering my message and suggesting a solution. The issue is resolved now. Regards. On Wed, Dec 16, 2020 at 2:05 PM Pietro Delugas wrote: > Hi Pooja > > Sorry I forgot to remove the xml header before uploading it. > > In these cases you may either download it using

[QE-users] Error in VCA with QE v6.6 (virtual_v2.x)

Dear All, I am getting an error when performing VCA using virtual_v2.x for QE v6.6 (~qe-6.6/upflib/virtual_v2.x). The error message is, Fortran runtime error: Attempting to allocate already allocated variable 'upf_vca' But VCA works successfully when using virtual_v2.x for QE v6.5

Re: [QE-users] Error in VCA with QE v6.6 (virtual_v2.x)

It should have been fixed in 6.7, but it wasn't :-( https://gitlab.com/QEF/q-e/-/merge_requests/1243/diffs?commit_id=47953f0be5c98d0706e152694d1435579d86a7fd Paolo On Thu, Dec 17, 2020 at 8:20 AM Pietro Delugas wrote: > Hi > > > > this should be a bug in version 6.6., fixed in 6.7 > > >

Re: [QE-users] Error in VCA with QE v6.6 (virtual_v2.x)

Hi this should be a bug in version 6.6., fixed in 6.7 https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz regards Pietro Sent from Mail for Windows 10 From: Soumyadeep Sent: Thursday, December 17, 2020 4:48 AM To: Users Subject: [QE-users] Error in VCA with QE

[QE-users] [ge-GPU] compiling q-e-gpu-qe-gpu-6.7

Dear all, I am trying to compile the 6.7 version of the code using PGI 2020. I followed these steps: *1) NVIDIA driver (NVIDIA-Linux-x86_64-450.80.02.rpm) is installed.* *the output of nvidia-smi:* Wed Dec 16 09:07:11 2020