diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp index 5355f2a589..d7b87418e8 100644 --- a/source/module_esolver/esolver_ks.cpp +++ b/source/module_esolver/esolver_ks.cpp @@ -109,6 +109,7 @@ void ESolver_KS::before_all_runners(UnitCell& ucell, const Input_para PARAM.inp.mixing_gg0_min, PARAM.inp.mixing_angle, PARAM.inp.mixing_dmr); + p_chgmix->init_mixing(); /// PAW Section #ifdef USE_PAW diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 67507d7831..b1c34be37e 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -511,7 +511,7 @@ void ESolver_KS_LCAO::iter_init(UnitCell& ucell, const int istep, const if (iter == 1) { - this->p_chgmix->init_mixing(); // init mixing + this->p_chgmix->mix_reset(); // init mixing this->p_chgmix->mixing_restart_step = PARAM.inp.scf_nmax + 1; this->p_chgmix->mixing_restart_count = 0; // this output will be removed once the feeature is stable diff --git a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref index 2f1746a54e..28df194c6d 100644 --- a/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref +++ b/tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref @@ -1,3 +1,3 @@ -etotref -465.9048077363179 -etotperatomref -155.3016025788 -totaltimeref 49.53 +etotref -465.9048164318562 +etotperatomref -155.3016054773 +totaltimeref 8.29