[QE-users] Fw: Phonon calculation

Od: Timon Moško Odoslané: utorok 24. mája 2022 7:27 Komu: users@lists.quantum-espresso.org Predmet: Phonon calculation Hello, I am not sure wheter this is the right place to ask such a question, but I have found it as the official adress , so here I am. I am

Re: [QE-users] [QE 7.0/GPU] Run built with CMake fails with cuFFT error

Actually NVHPC 22.3 seems to work so only versions > 21.9 and < 22.3 are not allowed Paolo On 23/05/2022 18:54, Louis Stuber via users wrote: Hi Robert, I think it’s an issue with PGI in NVHPC 22.3.  Please use NVHPC 21.9 instead (PGI compiler). Normally the configure script should catch

Re: [QE-users] [QE 7.0/GPU] Build configured with Autotools fails

Here some explanations: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41494.html https://www.mail-archive.com/users@lists.quantum-espresso.org/msg40215.html The path to the fftw3.f03 file, needed by fftw3, must be specified in INCLUDE_FFTW or similar variables. The latest

Re: [QE-users] [QE 7.0/GPU] Run built with CMake fails with cuFFT error

Hi Robert, I think it's an issue with PGI in NVHPC 22.3. Please use NVHPC 21.9 instead (PGI compiler). Normally the configure script should catch it and prevent using NVHPC 22.3, unfortunately the check has been introduced only after QE 7.0. Best, Louis From: users On Behalf Of Robert

[QE-users] [QE 7.0/GPU] Build configured with Autotools fails

# Summary QE 7.0/GPU compilation with Autotools fails with "Can't find include file fftw3.f03 (fft_scalar.FFTW3.f90: 40)" # Version qe-7.0-ReleasePack.tgz # Environment ## Hardware 1. 2xAMD EPYC 7452 2. 4xNVIDIA A100 3. 512 GB RAM ## Software 1. OS: Rocky Linux release 8.5 (Green Obsidian) 2.

[QE-users] [QE 7.0/GPU] Run built with CMake fails with cuFFT error

# Summary QE 7.0/GPU compiled with CMake fails on our system in "routine fft_scalar_cuFFT: cft_1z_gpu (8)". # Version qe-7.0-ReleasePack.tgz # Environment ## Hardware 1. 2xAMD EPYC 7452 2. 4xNVIDIA A100 3. 512 GB RAM ## Software 1. OS: Rocky Linux release 8.5 (Green Obsidian) 2. NVHPC 22.3 3.

Re: [QE-users] Proper setup for organometalic system ....

Dear Michal open-shell metal complexes usually show instabilities in scf cycles. This may be generally due to jumps between almost equivalent or degenerate electronic states, but also to the strongly correlated nature of d electrons weakly coupled with the ligand electronic states (a

Re: [QE-users] Bands with ESM (Otani Minoru)

Dear Alex, I tried to calculate band structure for Al(001) surface calculations included in the ESM_example directory. For Al001_pbc and Al001_bc1, I obtained converged results in both ’scf' and ‘bands’ calculations. However, for Al001_bc3_p002 case, I could obtain a converged result in ’scf’

[QE-users] Proper setup for organometalic system ....

Hi alll I was up to now working with fully organic system - so I handled then with fixed occupany ... I was working with: OCCUAPTIONS: fixed I need to work now with organometalic systems - they contain group like e.g. Fe O6 (iron coordinated by 6 oxygen + organic parts) ... I belive it is