[QE-users] Weird phonon dispersion for 1D Sulfur chain

Dear all, I am trying to check the stability of a 1D sulfur chain. However I am getting weird dispersion branches (see attached figure with 11 q-grid point). this remains even with a denser q grid. The K grid is well converged and ecutwfc was chosen to be 100Ry A.so tr2_ph is set to 10^(-20).

[QE-users] STM -> Role of heightmax and heightmin tags

Hi, I am trying to simulate STM images for few systems. I was successful in reproducing exactly experimental image. But I doubt if I understand the tag heightmax and heightmin in INPUTPP. I am appending the input pp description given in the code below. I would like to understand the physical

[QE-users] Analysation of electronic excitations

Dear users, in order to research the electronic excitations I'm calculating the optical absorption spectra with the turbo_davidson.x code. Is there any way to obtain the information which eigenstate correspond to which electronic transition (so from exactly which occupied electronic state/band to

Re: [QE-users] dvscf file from a grid ph.x run

Thanks a lot Thomas. This helps a lot. Thanks, Ankit Jain From: Dr. Thomas Brumme Sent: Wednesday, July 10, 2019 9:23:54 AM To: Quantum ESPRESSO users Forum; Ankit Jain Subject: Re: [QE-users] dvscf file from a grid ph.x run Dear Ankit, this discussion

Re: [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE

On 10/07/2019 08:29, Dr. Thomas Brumme wrote: If it is just a rotation of the whole cell you could try rotating it back... The tool PW/tools/scan_ibrav.py fro mthe 6.4+ versions of the code can do this kind of rotation, of course it must be used in pair with a brain. cheers -- Lorenzo

Re: [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE

Exactly so: a quick look at the error message shows that the z component of the first two crystal vectors must be zero. On Wed, Jul 10, 2019 at 8:30 AM Dr. Thomas Brumme < thomas.bru...@uni-leipzig.de> wrote: > Dear Julien, > > Maybe it's because your cell vectors 1 and 2 are pointing >

Re: [QE-users] Bad scaling on GPU version QE

Dear Michal, regarding your previous question: On 7/9/19 9:11 PM, Michal Krompiec wrote: > Is this implementation restricted to Nvidia GPUs? Yes, only Nvidia GPUs are currently supported since the accelerated version is written in CUDAFortran. Kind regards, Pietro Bonfa' -- Pietro Bonfà

Re: [QE-users] Bad scaling on GPU version QE

Thanks! Would be great to have inputs/outputs of those benchmarks. Nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact On 10 Jul 2019, at 09:28, Milos Maric mailto:mma...@nvidia.com>> wrote: Dear Michal, I run benchmarks on 2x Intel Xeon E5-2698 v4 and 2x

Re: [QE-users] Bad scaling on GPU version QE

Dear Milos, Thank you. This definitely helps us make an informed decision. Best, Michal On Wed, 10 Jul 2019 at 08:28, Milos Maric wrote: > Dear Michal, > > > > I run benchmarks on 2x Intel Xeon E5-2698 v4 and 2x Intel E5-2698 v4 + 4x > Nvidia V100 16GB SMX2 (DGX-1V 16GB with only four GPUs

Re: [QE-users] Bad scaling on GPU version QE

Dear Michal, I run benchmarks on 2x Intel Xeon E5-2698 v4 and 2x Intel E5-2698 v4 + 4x Nvidia V100 16GB SMX2 (DGX-1V 16GB with only four GPUs enabled). Depending on the benchmark I normally see 6x to 11x speedup. Best regards, Miloš From: users On Behalf Of Michal Krompiec Sent: Tuesday,

Re: [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE

Dear Julien, Maybe it's because your cell vectors 1 and 2 are pointing slightly in the z direction? I don't know but I think this could be a problem. If it is just a rotation of the whole cell you could try rotating it back... Otherwise search the code for the message and look when it is

Re: [QE-users] dvscf file from a grid ph.x run

Dear Ankit, this discussion might help: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33771.html Regards Thomas Zitat von Ankit Jain : Dear users, I have been trying to collect and merge .dvscf files from a grid example of ph.x and combine these files into a single