-
Is there any paper or online document like Arxiv describes the ideas behind this project?
Or a more detailed `README.md`?
-
### Expected behavior
With defaults, simple spectra should appear smooth
### Actual behavior
For a calculation of molecular deuterium D2 we get the following plot:
 surface, which consists of five layers of Pt atoms. As we always did in VASP or other DFT-pakage calculations, I fixed the bottom two…
-
Hello and thanks for the code,
After running `casm enum -m ScelEnum` I get SCEL file with "funny" transformations for
supercells:
Supercell Name: 'SCEL1_1_1_1_0_0_0' Number: 0 Volume: 1
Super…
-
Dear all
Hi
I run the "sigma_continuator_SRO_1and2.py" that are implemented in maxentropy program.
"
# load res and SigmaContinuator from h5-file
res = {}
with HDFArchive('srvo3.h5', 'r') as ar:…
-
Dear Colleagues
I am very much interested in making use of mrchem.
However I cannot compile libgetkw on ubuntu 18-10!
I proceeded as follows.
I cloned MRchem , MRcpp and libgetkw from their …
-
Dear developers,
**Environement:** Centos 7 with Nvidia-v100
**Codebase:** CP2K-v7.1.0
**Reproduce rate:** 100%
**How to reproduce:** Compile the soure code without MKL math lib and run the foll…
-
I found that the input data for Ni3Al on github is different from the reference of "Shunli DFT calculations (2010)". Is the reference "First-principles thermodynamics from phonon and Debye model: Appl…
-
It seems that to be able to use nwchem with QMMM, the option
set bq background
must be present. However, if the option is missing, no error messages are printed and the program get stuck int…
-
**Describe the feature**
Some times it can happen that a DFT calculation in SIESTA violates time reversal symmetry a bit (on the order of a fraction of a meV) spontaneously if a calculation was not p…