Bug: restart from charge density cannot work as expected with symmetry=0 #5029
Description
Describe the bug
if restart from a converged charge density, the step of SCF should not be more than 1, otherwise there must be something wrong.
What I find is:
| symmetry (out) | symmetry (restart) | scf steps |
|---|---|---|
| 1 | 1 | 1 |
| 1 | 0 | >1 |
| 0 | 1 | 1 |
| 0 | 0 | >1 |
I output the charge density in real space before the further construction of operators such as hartree (which needs first call real2recip function to get "porter"), vxc, etc. I find the combination of cases restart from (rho(r) or rho(G)), symmetry set as (0 or 1), in total four cases, the charge densities before operator construction are totally identical. Therefore, it is a not-well designed behavior of symmetry, which now impacts the efficiency of SCF convergence.
I post my test case in the following.
INPUT_PARAMETERS
calculation scf
basis_type pw
pseudo_dir .
nspin 1
init_chg file
ecutwfc 60
symmetry 0
nbands 4
smearing_method fixed
ks_solver cg
out_chg 1 10
ATOMIC_SPECIES
Si 28.0855 Si_ONCV_PBE-1.0.upf
LATTICE_CONSTANT
1.8897259886
LATTICE_VECTORS
2.7023226613 0.0000000000 0.0000000000
1.3511605841 2.3402795831 0.0000000000
1.3511603830 0.7800934082 2.2064371988
ATOMIC_POSITIONS
Cartesian
Si
0.00
1
0 0 0 1 1 1
K_POINTS
0
Gamma
5 5 5 0 0 0
I will check in details.
Expected behavior
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To Reproduce
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Environment
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Additional Context
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