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@mkphuthi - Reported jobs stuck in CG Status
Node(s) on which the problem occurred: c024, c027, c016
Expected Behavior: Jobs don't get stuck in completing
Observed Behavior:
Job terminate r…
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- [x] https://www.cp2k.org/download
- [x] https://www.cp2k.org/dev:release_checklist ... might have to change considerably, depending on availability of CI infrastructure to automatically build tarba…
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Hello devs,
I have been using the development branch with the mix_cl_trunc HF interaction potential and admm together and I have some strange behavior I don't understand. I'm hoping this is the bes…
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https://github.com/pyiron/pyiron/blob/0271ee40d825b58671f78b1ba3537a13241d31da/pyiron/sphinx/base.py#L1793
This is not the best way to get these numbers. Better extract them from energy.dat.
For i…
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The workflow input is the example shown at [https://aiida-tutorials.readthedocs.io/en/tutorial-qe-short/source/sections/qe.html], The code I adopted is pw code, the results are as follows, the process…
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Dear Developers
I would like to draw your attention to a possible bug of CP2K. I am trying to make periodic RTP by using hybrid functionals also.
However, when I set the keyword PERIODIC = TRUE in…
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In case of computations at finite temperature, the energy is not variational wrt the orbitals, which makes it harder to compute derivatives such as forces. We should instead compute the free energy, w…
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I tried to implement another real-time TDDFT within PySCF package, the get_veff method in KS classs may not be able to build Fock matrix from a complex density matrix.
Is it possible to let the KS.…
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Dear all,
Now I am runing the example dft-inputs-polarized in qmcpack-3.8.0.
When I run pw2qmcpack, it returns as follow,
----------------------------------------------------------
Prog…
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Hi,
I don't know if this issue belongs to https://github.com/cp2k/cp2k or here, but anyway, here goes:
I have built cp2k 6.1 using OpenBLAS 0.3.5 built with DYNAMIC_ARCH=1 (via spack), running o…