Re: [QE-users] fail in running Koopmans

2024-03-23 Thread Nicola Marzari via users
Dear Zongyi Wang - this below from Edward Linscott: To resolve this issue, decrease the total number of nodes allocated to this job; 128 is excessive. (We plan to make the workflow deal more intelligently with cases such as these -- see e.g. https://github.com/epfl-theos/koopmans/issues/196

[QE-users] fail in running Koopmans

2024-03-23 Thread wangzongyi via users
Dear all Thank you for your help last time. I am trying to use Koopmans package in QE7.2, however, I meet an error which I don't know how to deal with. The program shows error: Error in routine fft_type_set (6): there are processes with no planes. Use pencil decomposition (-pd .true.)

[QE-users] Fail in running koopmans

2024-03-20 Thread wangzongyi via users
Dear all I am running the Koopmans example using QE7.2 but I am troubled with the error it shows: KeyError: 'n_max_sc_steps is not a valid setting' I don't know whether I had made any mistake in my input file or the file I sbatch my command to the cloud supercomputer My ozone.json file is s