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Inaccurate MPC energies #5081
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Q1: Have you verified that all the tests pass with this compilation, particularly all the |
Q1: The MPC tests below have passed with ctest -R short: |
Describe the bug
Using the legacy code,
physical=no
MPC in the hamiltonian produces total energy values that are several Ha higher than Ewald and the gap between the Ewald and MPC gets larger with increasing supercell size. This is reported in bulk MnSe.Analysis of the twists show that energies in each twist is consistent, indicating that the error could be related to density or some initialization step.
To Reproduce
Please see the input and some of the output files for the largest supercell in this calculation. Please let me know where you would like me to transfer these files, if you like to reproduce.
System:
system name: CADES
modules loaded:module purge; source $MODULESHOME/init/bash; module load PE-intel/3.0; module swap intel intel/2021.1; module load intel/2021.1; module swap openmpi openmpi/4.1.0; module load gcc/10.2.0; module load python ;module load fftw/3.3.5; module load boost/1.70.0; module load libxml2/2.9.9; module list; LD_LIBRARY_PATH=/software/tools/compilers/intel_2021/mkl/2021.1.1/lib/intel64:$LD_LIBRARY_PATH
other systems where this is reproducible: None
Additional context
files.zip
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