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Hello,
I'm sorry but how do I update to the newest version? I downloaded the 0.1.0 version and installed it. This didn't change anything and when I tried to uninstall the old version with `pip unins…
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Hi,
In the tutorial the power spectrum as well as the expansion coefficients depend on r, however the r dependency should be integrated out. So the r dependency in p(r) and c^Z_nlm(r) should be dro…
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Dear all,
I tried to use cp2k to reproduce previous group member's NEGF calculation who used ATK. I encountered the error ''Unable to map the atom onto the atom (Au 9.438804 16.348399 8.89…
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### Version
5.1.2
### Steps to reproduce
把下列代码保存成html文件,然后打开,会发现有数据的区域不显示省份标签,如果换成4.9.0则可以正常显示。
如果把配置中的legend配置删掉(不是关闭),则可以显示标签,但是区域中的小圆点则不显示。
```
…
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I've managed to track much of it down. It appears to be an assembly issue. I have attempted to compile it all variations of the following compilers, linkers, and assemblers: gcc-9.3.0, clang-11.0.0, a…
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Hello,I meet a question about [cp2k@7.1] Failed to execute the self-test case.
### Steps to reproduce the issue
```console
[root@centos8 ~]#spack install -y openmpi@4.0.5 python@3.8.5
[root@ce…
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Hello, I am interested in running NEGF simulations, but could not find a complete example code as a starting point.
I found this page, which mentions examples are still to come:
https://www.cp2k.…
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Respected all,
I have been running the Inelastica package @tfrederiksen (**EigenChannels** executable to be specific) as a post-processing tool for transport calculations after TranSIESTA. I use…
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The idea is to have the ability to run a calculation of a molecule on a substrate using the `negf` class, i.e., by including the self-energy of the substrate in the calculation of the molecule, and/or…
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In buildK (DiagModule.f90) recv_info is defined as derived data type Krecv_data, all but the recv_info(i)%ndimj(maxloc) component are individually deallocated before deallocating the parent recv_info,…