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Wrong & different total energy for Cu single crystal by using ABACUS&Dojo Pseudopotential compared with PWscf #2738

@wszhang

Description

@wszhang

Describe the bug

RT
We obtained wrong total energy for Cu single crystal by using ABACUS & Dojo FR/SR Pseudopotential. The results are compared with that calculated by PWscf, which is shown in the following Fig:
image

Expected behavior

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To Reproduce

Please use the following Code and Pseudopotential, you need to change the Shell-Environment and CMD variable in *.sh.

code_and_pp.zip

Environment

Currently Loaded Modulefiles:

  1. intel/2019.update5 3) mkl/2019.update5
  2. hpcx/2.9.0/hpcx-intel-2019.update5 4) QuantumESPRESSO/6.5/hpcx-intel-2019.update5

or

Currently Loaded Modulefiles:

  1. gcc/9.2.0 3) intel/2019.update5 5) mkl/2019.update5 7) cmake/3.19.0
  2. elpa/2021.11.002/intelmpi2019 4) intelmpi/2019.update5 6) abacus/3.3.0/intel-2019.update5

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