lunasea
lunasea
The cause of this problem is: if in relaxation some atoms are fixed, the symmetry cannot be kept, but in ABACUS's relax procedure symmetry is analyzed only before the 1st...
It is the same featrue needed as in #3735. Please give me some time to implement it.
The idea I want to try: to implement a **move constructor**: `ESolver_LRTD(ESolver_KS_LCAO&&)`, `std::move` the following things: - ground state infomation - psi, psid - pelec->ekb - something with no difference...
### Problem 2: Parallel Distribution of X-vectors (nc * nv * nstates) - The size of X-vectors is `npairs * nstates`, where `npairs = nc * nv` is the "nbasis"...
### 5: Parallel of transition density matrix before grid intergral There's nothing special in the grid integral calculation: just to call `Gint::cal_gint` with job `rho` and `vlocal` successively. However, calculation...
I did the following tests: 1. `symmetry=1` but comment out the charge density symmetrization: E_bandgap=1.9 eV 2. `symmetry=1`, `init_chg=file` reading charge density and `onsite.dm` from `symmetry=0`: E_bandgap=1.7 eV 3. `symmetry=1`,...
Did you forget to upload the STRU file in your archive... ?
Running NSCF with 6*6*1 kpoints gives the same dos as SCF. Maybe the problem lies in the line of kpoints used in NSCF? 
There seems to be some bug with ELPA, could you please try `ks_solver scalapack_gvx`?
> @maki49 What's the discrepancy? gamma_only can get converged but k-111 cannot, as the logs in the .zip file shows.