[BUG] virials issue in vasprun.xml

deepmodeling / dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

https://docs.deepmodeling.com/projects/dpdata/

GNU Lesser General Public License v3.0

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Closed HsuQuinn closed 8 months ago

HsuQuinn commented 10 months ago

Summary With similar issue of #212:

data["virials"][ii] = v_pref vol IndexError: index 0 is out of bounds for axis 0 with size 0

Here is INCAR and vasp.xml. file.zip

wanghan-iapcm commented 10 months ago

By your INCAR the stress is not calculated. plz assign ISIF >= 2

HsuQuinn commented 10 months ago

ok, thanks

njzjz commented 8 months ago

Since this issue is duplicate of #212, I am going to close the issue and track the problem in that issue.