Re: [QE-users] qe-6.8 with CUDA compiling unsuccessfully

Hello It’s hard to say what went wrong without inspecting the log files. It seems that autoconf wasn’t able to compile the test program; usually it happens because the shared libraries are not in the LD_LIBRARY_PATH. But this is not your case You should check what compilers are set in the make.i

Re: [QE-users] Effective Mass Tensor unit-cell dependency

Dear Stefano, that is indeed a very helpful point. Thanks a lot! All the best, Carl-Friedrich Schön Von: Stefano Baroni Gesendet: Mittwoch, 22. September 2021 11:59 An: Quantum ESPRESSO users Forum Betreff: Re: [QE-users] Effecti

Re: [QE-users] [QE-GPU] - Error 'making' pw

Hi You need to edit the make.inc file and recompile. It the line with CUDA_LIBS=-cudalib=cufft,cublas,cusolver … etc You need to add curan Like this CUDA_LIBS=-cudalib=cufft,cublas,cusolver,curand Kind regards Pietro Sent from Mail for Windows

[QE-users] [QE-GPU] - Error 'making' pw

I am trying to install the latest version of quantum espresso (6.8) with GPU- support on an Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64) System Configuration: Processor: Intel Xeon Gold 5120 CPU ],[ 2.20 GHz (2 Processor) RAM: 96 GB HDD: 6 TB Graphics Card: NVIDIA Quadro P5000 (16 GB)

[QE-users] qe-6.8 with CUDA compiling unsuccessfully

Dear experts. I am trying to compile qe-6.8 with CUDA. But stacked at make which said to me, ~~~ checking whether we are cross compiling... configure: error: in `/home/jun/codes/qe-6.8/external/devxlib': configure: error: cannot run Fortran compiled programs. ~~~ Information: When echo, $ echo

Re: [QE-users] Seg. Fault in the writing .save step

Dear Paolo, Thank you so much. Now it is ok. Bests, Mahmoud From: Paolo Giannozzi To: Quantum ESPRESSO users Forum , Mahmoud Payami Shabestari Date: Tue, 21 Sep 2021 15:36:34 +0200 Subject: Re: [QE-users] Seg. Fault in the writing .save step Oops ... you need to change Modules/

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

Dear Mehdi, I have used q grid of 4*2*1 for phonon calculation (followed steps as: pw.x, ph.x, q2r.x, matdyn.x). The file containing frequencies is attached here. Thank you! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar rbpbi3421.freq Description: Binary dat

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

Dear Anupriya Would you mind sharing your PHONON calculation output file? The one with imaginary frequencies. Kind regards, Mehdi On Wed, Sep 22, 2021 at 10:11 AM Anupriya Nyayban wrote: > Dear Prof. Paulatto, > > Thank you so much for the suggestion and I will definitely check with > conv_thr

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

Dear Prof. Paulatto, Thank you so much for the suggestion and I will definitely check with conv_thr to 1.d-12 and tr2_ph to 1.d-18. I have used the experimental lattice parameters and atomic positions initially. The scf file (after the relaxation and convergence test) is attached here. Thank you

Re: [QE-users] Doubt regarding the phonon calculations of RbPbI3

Try to reduce conv_thr to 1.d-12 and tr2_ph to 1.d-18. The cutoffs are pseudopotential dependent, I cannot comment on them. Yet, the most likely source of error is that you have used the an incorrect cell parameters and/or atomic coordinates. kind regards Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS

[QE-users] Doubt regarding the phonon calculations of RbPbI3

I have calculated the phonon dispersion of orthorhombic RbPbI3 (Pnma) using "PHONON" as implemented in Quantum Espresso and found the negative frequencies ( which should not be present as suggested in https://doi.org/10.1063/1.5131575). It would be great help if you suggest to me where I am doing w

Re: [QE-users] Effective Mass Tensor unit-cell dependency

> On 22 Sep 2021, at 11:42, Schön, Carl-Friedrich > wrote: > > Dear Pietro, > > I actually haven’t started thinking about which High Symmetry Points are > comparable/identical going from one unit cell definition to the next. I was > assuming that the Gamma Point (0,0,0) should be identica

Re: [QE-users] Effective Mass Tensor unit-cell dependency

Dear Pietro, I actually haven’t started thinking about which High Symmetry Points are comparable/identical going from one unit cell definition to the next. I was assuming that the Gamma Point (0,0,0) should be identical/equivalent no matter the representation of the unit cell. I think your poin

Re: [QE-users] help

The "instructions" are very basic: 1. a calculation with restart_mode='scratch', max_seconds=N, followed by 2. the same calculation with restart_mode='restart' If the first calculation stops cleanly (after N seconds) with no errors, the second restarts from the same point. Paolo On Tue, Sep 21,

Re: [QE-users] Error in bands.x

It happens when the structure is close to some symmetry group but not close enough to have all symmetries detected. The only solution is to provide a structure that has the exact symmetry. Paolo On Wed, Sep 22, 2021 at 9:34 AM Melsa Rose Ducut via users < users@lists.quantum-espresso.org> wrote:

[QE-users] Error in bands.x

I am using Quantum ESPRESSO 6.8 to calculate band structure. Here is my input file. &bands prefix = 'MoS2' outdir = './outdir' filband= 'mos2.bands.dat' I still get the plottable output files but there is an error %%