Yuanbin Liu

What is the unit of virials❓ [QUESTION]

3

I'd like to train virials as well. Could you point out what unit is used for the virial fitting?

Installation issue

1

Hi, I am just trying to compile the nequip package with lammps. But ran into the following issue, could you give me any ideas about this issue? [100%] Linking CXX...

Unable to install dgl==2.2.1 with pip

19

Hi DGL Team, I'm experiencing an issue when trying to install version 2.2.1 of DGL using pip. Here are the details of the issue: ERROR: Could not find a version...

Issue with VASP_VDW_KERNEL_DIR Setup Not Locating vdw_kernel.bindat File

9

Hi, I have been working on setting up Atomate2 for my VASP calculations, and I encountered an issue related to the VASP_VDW_KERNEL_DIR variable. I followed the instructions provided in the...

I am encountering an issue where the VasprunXMLValidator in custodian raises an error because the vasprun.xml file is missing. This issue occurs sporadically when I submit a large number of...

Is it possible to build the cell with the following arguments? If possible, a concrete example will be very helpful. Thanks a lot! #VARVOL=15 #SPECIES=A%NUM=4,B%NUM=1 #NFORM=2 #MINSEP=1.5