Comments (1)
To this end, I plan to define a new member of Charge_Mixing
, like chgmix.mixing_restart
to replace GlobalV::MIXING_RESTART
.
- I will value
chgmix.mixing_restart
as GlobalV::SCF_MAX at the first SCF step of every iteration. - change
GlobalV::MIXING_RESTART
from INT to double. - to make sure restart runs once, I will add a if(iter <= chgmix.mixing_restart) in
ESolver::Run()
.
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Related Issues (20)
- The weekly interface test is failed HOT 1
- double free or corruption (!prev) or corrupted double-linked list in the end of scf calculation HOT 10
- Interface with abacustest developer package for higher automatility
- Error due to symmetry in a simple test case HOT 14
- Bugs: Different `startmag_type` of `atomic_rho()` results in different SCF with equivalent `STRU` HOT 2
- Error when use mpi in docker environment.
- Error when using bohrium B series GPU. HOT 6
- DCU calculation error HOT 2
- Compilation error when using the USE_ROCM=on flag. HOT 1
- Inner loop of DeltaSpin is confusing HOT 1
- assert(psi_norm>0) error with ks_solver dav HOT 9
- No error given if target_mag_val is not set in sc.json file
- No warning given if KPT is ill set HOT 1
- Set the initial magnetic moments for elements in the INPUT file
- CMake encounters a `Maximum recursion depth of 1000 exceeded` error when compiling with Clang and the ROCm environment. HOT 2
- abacus-plot HOT 7
- If a file named "OUT.ABACUS" already exists in the INPUT files folder, there will be an error and the calculation cannot start
- Convergence Problem HOT 5
- Refactoring & Optimization: Removal of GlobalC::UOT and GlobalC::ORB
- SCF is hard to converge for La series elements HOT 1
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