Scott Wu
Scott Wu
I also meet this problem.
[VASP.py](https://github.com/Angel-Jia/VASP-script/blob/7c4ba3bfb3225fb0f149208b1a764d77baed003c/VASP.py)
There is no version 1.4 of tf.
> The GFN parametrizations are mainly meant for molecular systems and are not well tested for dense ionic solids. We tested ionic clusters in the GFN2-xTB development and found those...
> Test report (based on previous tests): https://xmywuqhxb0.feishu.cn/file/HH0wbFEUuozhYIxPmbGcJZYQnIJ?from=from_copylink > > Please let me know if you need further information @Flying-dragon-boxing hi, in the test report, PEXSI and GENELPA were compared....
@kirk0830 Thanks. After reading the doc, would it be better to add the pexsi option here: https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html#ks-solver and statements about gamma only lcao calculation.
Yes. I tried to install the latest branch, but there are still errors. It is still related to PEXSI: ``` [ 36%] Building CXX object source/module_base/module_container/CMakeFiles/container.dir/ATen/kernels/lapack.cpp.o /share/home/wwu/abacus-develop/source/module_hsolver/hsolver_lcao.cpp:193:5: error: expected expression...
@Flying-dragon-boxing Now I can successfully compile latest branch. I have another question, that is before this fix, how does it pass compilation tests? Why does compilation fail on my machine?...
Got it.
#2762 This feature was discussed a year ago. Plumed is an indispensable component in the MD module of DFT software. I believe that one of the most important tasks for...