-
Dear editor, I just wonder if these codes can select diferent tip kinds, like p-wave?
-
I noticed in ProcarParser, it has a property spd_orb which, according to comments, takes the 5D spd array and trims out the indices and total from the orbital axis.
```python
def spd_orb(self):
…
-
Hi there,
I have a question about transforming elastic constants when changing the basis/coordinate system. Does pymatgen provide functionality for this kind of transformation?
Specifically, I …
-
hi! i am beginner in this area and i want to get surface states for my hexagonal 3D system. for this, i make the following wt.in file
"&TB_FILE
Hrfile = wannier90_hr.dat
/
&CONTROL
SlabSS_calc = …
-
Hi,
I'm using potfit to fit a meam potential function. The operating system is CentOS 7.0, the potfit version is: potfit-20190901 (d1ce015f). The code was compiled using Intel compiler with MKL math…
-
Dear Pete,
First of all I would like to thank you for sharing your code with the scientific community.
I recently started testing it on a structure of UiO-66 I optimized in VASP. Things went sm…
-
A user is testing 1.4.2 (commit cb57c6b on Sep 30, 2024) using the same compilers, vasp, input files, and Slurm script as 1.3.3 (official release). The calculation runs fine in 1.3.3 but not for the n…
-
Hello, I'm testing simpleNN, but unfortunately, I can't proceed with the Preprocessing step. I always encounter a "Segmentation fault (core dumped)" error, and I'm certain that it's not due to a lack …
-
Hello,
I am trying to run Spin texture as recommended in the tutorial. I've prepared the files with the same structure as the tutorial, however when you run the "projwfc.x" you mentioned that is ne…
-