Error in generating deformation.h5

AMSET
1

Dear @alex
I am trying to create deformation.h5 file for my system with PBE-SOC band gap 0.056 eV. But while using command “amset deform read undeformed def-1 def-2 …” , the following error is showing:
Reading bulk (undeformed) calculation
Reading deformation calculation in def-1
Reading deformation calculation in def-2
Reading deformation calculation in def-3
Reading deformation calculation in def-4
Reading deformation calculation in def-5
Reading deformation calculation in def-6
Bulk structure is semiconducting whereas deformed structure is metallic.
Skipping deformation.
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latexify_spacegroup is deprecated
These methods have been deprecated in favor of using the Stringify mix-in class, which provides to_latex_string, to_unicode_string, etc. They will be removed in v2022.

Spacegroup: P4̅m2 (115)

Found 5 strains:

  • [ 0.005 0.000 0.000 0.000 0.000 0.000]
  • [-0.005 0.000 0.000 0.000 0.000 0.000]
  • [ 0.000 0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 -0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.005 0.000 0.000]

After symmetrization found 10 strains:

  • [ 0.005 0.000 0.000 0.000 0.000 0.000]
  • [-0.005 0.000 0.000 0.000 0.000 0.000]
  • [ 0.000 0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 -0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.005 0.000 0.000]
  • [ 0.000 0.000 0.005 0.000 0.000 0.000]
  • [ 0.000 0.000 -0.005 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.000 0.000 0.005]
  • [ 0.000 0.000 0.000 -0.005 0.000 0.000]
  • [ 0.000 0.000 0.000 0.000 0.000 -0.005]

ERROR: Strains do not cover full tensor, check calculations

One of the deformed structure is metallic. Kindly help me with this error.
Thanks.

1 Like
2

This is the error.

Can you double check this calculation? You may need to reduce the displacement distance using:
amset deform create --distance 0.0025. The default distance is 0.005 so this is half the default value.

3

Hi Alex, @alex

I encountered this problem. The deform distance was tested with 0.0025 and 0.0015, however, same error still present.

I checked the band gap in each defromed structure. For my case, the band gap for undeformed structure is about 0.8 eV and the smallest band gap for defromed structure is about 0.6 eV.

All the (un)deformed structure exhibit the semiconductor feature for my case.

I don’t understand why the amset code report the metal for the deformed semiconductor?

If there is another way to solve this problem?

Thanks.

4

Hi wangdy,

I am also facing the same problem with small bandgap. Have you resolved this issue?
Kindly help me…

Thank You.

5

I am also facing similar issues, any suggestion or recommendation.

best regards
shubham