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I have compiled cp2k.psmp with deepmd, however, when I run a energy calculation, errors comes from deepmd. Did I download the wrong version of deepmd lib?
/public/home/lh_ott/softwares/apps/cp2k/2024…
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There are several issues with CP2K as compiled using the cp2k.py easyblock and associated easyconfigs.
* Recent Intel compilers have an issue with FFT in MKL that prevents CP2K from running properly …
klust updated
4 years ago
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Hi all. There is something wrong with the cp2k setup causing psmp not to work. The main reason seems to be an incorrect hardcoded test for allowing threading in the src/pw/fft/fft_lib.F file in cp2k s…
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cp2k can calculate PDOS with quickstep, and is it possible to work with SIRIUS to get the DOS? To calculate the DOS, does SIRIUS support k-points or just gamma point?
LM99v updated
4 months ago
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I'd like to build COSMA with NCCL for CP2K. However, NCCL requires that every MPI rank has a dedicated GPU. Since this is not always the case, it would be great if there was a way to disable NCCL at r…
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I am currently testing CP2K on the new CSCS machines with GH200 chips. In most cases, DBCSR behaves well (e.g. with the `benchmarks/QS/H2O-XXX.inp`) tests. However, when large block sizes are involved…
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These are the entries (not published):
https://nomad-lab.eu/prod/rae/gui/entry/id/sa6kfegYRumPwIR2ZEptlQ/x6ggFOMoG3EZUXlZgGvOyn7LlpSa/logs
https://nomad-lab.eu/prod/rae/gui/entry/id/sa6kfegYRumP…
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Hello! I am currently using CP2K-2022.2 to calculate the XTB properties of a MoS2/SWCNT/WSe2 heterostructure .
1.Using the XTB method, the calculated band gap is almost zero;
2.I tried to solve th…