Describe the bug
SiC with efield and nspin=2.
At RELAX STEP 2, while EDIFF is 1e-5 eV; DRHO is 1e-7; about to converge.
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
Expected behavior
No response
To Reproduce
ABACUS-3.11.0-beta8
On GPU A800*2
SiC_bug.tar.gz
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
Describe the bug
SiC with efield and nspin=2.
At RELAX STEP 2, while EDIFF is 1e-5 eV; DRHO is 1e-7; about to converge.
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
Expected behavior
No response
To Reproduce
ABACUS-3.11.0-beta8
On GPU A800*2
SiC_bug.tar.gz
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)