diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp index edcbc622fd..22b0040e3b 100755 --- a/source/module_elecstate/module_charge/charge_mixing.cpp +++ b/source/module_elecstate/module_charge/charge_mixing.cpp @@ -361,7 +361,7 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr) // can choose inner_product_recip_new1 or inner_product_recip_new2 auto inner_product_new - = std::bind(&Charge_Mixing::inner_product_recip_new1, this, std::placeholders::_1, std::placeholders::_2); + = std::bind(&Charge_Mixing::inner_product_recip_new2, this, std::placeholders::_1, std::placeholders::_2); auto inner_product_old = std::bind(&Charge_Mixing::inner_product_recip, this, std::placeholders::_1, std::placeholders::_2); if (GlobalV::NSPIN == 2) diff --git a/tests/integrate/104_PW_AF_magnetic/INPUT b/tests/integrate/104_PW_AF_magnetic/INPUT index ce42b39b6d..63b1c605c7 100644 --- a/tests/integrate/104_PW_AF_magnetic/INPUT +++ b/tests/integrate/104_PW_AF_magnetic/INPUT @@ -6,7 +6,7 @@ suffix autotest calculation scf nspin 2 ecutwfc 15 -scf_thr 1.0e-8 +scf_thr 1.0e-10 scf_nmax 50 out_chg 0 @@ -19,8 +19,7 @@ smearing_method gaussian smearing_sigma 0.07 mixing_type broyden -mixing_beta 0.5 -mixing_ndim 10 +mixing_beta 0.2 ks_solver cg basis_type pw diff --git a/tests/integrate/104_PW_AF_magnetic/result.ref b/tests/integrate/104_PW_AF_magnetic/result.ref index 4920fdb047..6717a64a37 100644 --- a/tests/integrate/104_PW_AF_magnetic/result.ref +++ b/tests/integrate/104_PW_AF_magnetic/result.ref @@ -1,6 +1,7 @@ -etotref -5866.174728188967 -etotperatomref -2933.0873640945 +etotref -5866.197297502891 +etotperatomref -2933.0986487514 pointgroupref O_h spacegroupref O_h nksibzref 1 -totaltimeref 0.53472 +totaltimeref 28.9087 +1.11 diff --git a/tests/integrate/104_PW_FM_magnetic/INPUT b/tests/integrate/104_PW_FM_magnetic/INPUT index ce42b39b6d..a0dc2f1fa4 100644 --- a/tests/integrate/104_PW_FM_magnetic/INPUT +++ b/tests/integrate/104_PW_FM_magnetic/INPUT @@ -19,8 +19,7 @@ smearing_method gaussian smearing_sigma 0.07 mixing_type broyden -mixing_beta 0.5 -mixing_ndim 10 +mixing_beta 0.2 ks_solver cg basis_type pw diff --git a/tests/integrate/104_PW_FM_magnetic/result.ref b/tests/integrate/104_PW_FM_magnetic/result.ref index 6522e75b21..533bdd9880 100644 --- a/tests/integrate/104_PW_FM_magnetic/result.ref +++ b/tests/integrate/104_PW_FM_magnetic/result.ref @@ -1,6 +1,7 @@ -etotref -5866.197297496246 -etotperatomref -2933.0986487481 +etotref -5866.197297354694 +etotperatomref -2933.0986486773 pointgroupref O_h spacegroupref O_h nksibzref 1 -totaltimeref 0.56959 +totaltimeref 28.9098 +0.84 diff --git a/tests/integrate/127_PW_15_PK_AF/INPUT b/tests/integrate/127_PW_15_PK_AF/INPUT index 979a280f7b..ab0934aa84 100644 --- a/tests/integrate/127_PW_15_PK_AF/INPUT +++ b/tests/integrate/127_PW_15_PK_AF/INPUT @@ -5,7 +5,7 @@ suffix autotest calculation scf ecutwfc 20 -scf_thr 1.0e-6 +scf_thr 1.0e-10 scf_nmax 50 out_chg 0 @@ -23,7 +23,7 @@ smearing_sigma 0.07 #relax_bfgs_init 0.5 mixing_type broyden -mixing_beta 0.3 +mixing_beta 0.4 ks_solver cg basis_type pw diff --git a/tests/integrate/127_PW_15_PK_AF/result.ref b/tests/integrate/127_PW_15_PK_AF/result.ref index 0cc0a14305..b73dbce1cd 100644 --- a/tests/integrate/127_PW_15_PK_AF/result.ref +++ b/tests/integrate/127_PW_15_PK_AF/result.ref @@ -1,3 +1,4 @@ -etotref -6141.077750570937 -etotperatomref -3070.5388752855 -totaltimeref 1.6025 +etotref -6143.178187190879 +etotperatomref -3071.5890935954 +totaltimeref 28.9027 +3.79