GengSS

Hi, I received an warning about the force calculations during DFT+U method LOWDIN ` *** WARNING in dft_plus_u.F:791 :: This is an experimental version of the *** *** forces calculation...

how to use LDA+U in cp2k with sirius

5

Dear SIRIUS developers, I am trying to use Hubbard correction with CP2K/sirius, The `HUBBARD_CORRECTION T` is set in the input under the `&PARAMETERS` section In the meanwhile, I also set...

error during the configuration with cmake

2

Hi, I am using the cmake to configure the scalapack 2.1.0, However, I encountered an error like below ``` CMake Error at BLACS/TESTING/CMakeLists.txt:4 (if): if given arguments: "GNU" "STREQUAL" "GNU"...

Hi, I wonder is the example in the tutorial exactly reproducing the results in the paper of https://pubs.acs.org/doi/pdf/10.1021/jp4100608 The summit of the volcano plot (activity) produced by the tutorial example...

constrains in IRC

3

Hi, I hope I find the right place to ask a question. I would like to use the IRC in Sella. The transition state is located by another algorithm with...

how to restart a training job that was killed by walltime

1

Hi I wonder how to restart a training job (by nequip-train) that was killed because of walltime? I just tried to resubmit the job at the original folder, but it...