From 4982f4f1c73531badfd9ed2cdce0003962da52ad Mon Sep 17 00:00:00 2001 From: someone Date: Sat, 10 Jan 2026 15:35:33 +0800 Subject: [PATCH 01/11] Final fix for nspin=2 systems? --- source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp b/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp index eb41263376..e4e6f9167d 100644 --- a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp @@ -322,9 +322,10 @@ void OperatorEXXPW::act_op_kpar(const int nbands, // decide which pool does the iq belong to int iq_pool = kv->para_k.whichpool[iq]; int iq_loc = iq - kv->para_k.startk_pool[iq_pool]; + int iq_loc_spin = iq_loc; if (ispin == 1) { - iq_loc += wfcpw->nks / nspin_fac; + iq_loc_spin += wfcpw->nks / nspin_fac; } for (int m_iband = 0; m_iband < psi.get_nbands(); m_iband++) @@ -332,7 +333,7 @@ void OperatorEXXPW::act_op_kpar(const int nbands, double wg_mqb = 0; if (iq_pool == GlobalV::MY_POOL) { - wg_mqb = (*wg)(iq_loc, m_iband); + wg_mqb = (*wg)(iq_loc_spin, m_iband); } #ifdef __MPI MPI_Bcast(&wg_mqb, 1, MPI_DOUBLE, kv->para_k.get_startpro_pool(iq_pool), MPI_COMM_WORLD); @@ -342,7 +343,7 @@ void OperatorEXXPW::act_op_kpar(const int nbands, if (iq_pool == GlobalV::MY_POOL) { - const T* psi_mq = get_pw(m_iband, iq_loc + ispin * wfcpw->nks / nspin_fac); + const T* psi_mq = get_pw(m_iband, iq_loc_spin); wfcpw->recip_to_real(ctx, psi_mq, psi_mq_real, iq_loc); // send } From 4a1f5fcb8a838f8721eef8ee106230d2afe1cfb2 Mon Sep 17 00:00:00 2001 From: someone Date: Sun, 11 Jan 2026 15:30:53 +0800 Subject: [PATCH 02/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/INPUT | 31 ++++++++++++++++++++++++++ tests/01_PW/096_PW_PBE0_AFM/KPT | 7 ++++++ tests/01_PW/096_PW_PBE0_AFM/README | 1 + tests/01_PW/096_PW_PBE0_AFM/STRU | 19 ++++++++++++++++ tests/01_PW/096_PW_PBE0_AFM/result.ref | 3 +++ tests/01_PW/096_PW_PBE0_FM/INPUT | 30 +++++++++++++++++++++++++ tests/01_PW/096_PW_PBE0_FM/KPT | 7 ++++++ tests/01_PW/096_PW_PBE0_FM/README | 3 +++ tests/01_PW/096_PW_PBE0_FM/STRU | 19 ++++++++++++++++ tests/01_PW/096_PW_PBE0_FM/result.ref | 3 +++ tests/01_PW/CASES_CPU.txt | 2 ++ 11 files changed, 125 insertions(+) create mode 100644 tests/01_PW/096_PW_PBE0_AFM/INPUT create mode 100644 tests/01_PW/096_PW_PBE0_AFM/KPT create mode 100644 tests/01_PW/096_PW_PBE0_AFM/README create mode 100644 tests/01_PW/096_PW_PBE0_AFM/STRU create mode 100644 tests/01_PW/096_PW_PBE0_AFM/result.ref create mode 100644 tests/01_PW/096_PW_PBE0_FM/INPUT create mode 100644 tests/01_PW/096_PW_PBE0_FM/KPT create mode 100644 tests/01_PW/096_PW_PBE0_FM/README create mode 100644 tests/01_PW/096_PW_PBE0_FM/STRU create mode 100644 tests/01_PW/096_PW_PBE0_FM/result.ref diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT new file mode 100644 index 0000000000..8a2748e8e6 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -0,0 +1,31 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +calculation scf +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (PW) +ecutwfc 30 +basis_type pw + +#Parameters (SCF) +scf_thr 1.0e-4 +scf_nmax 100 +smearing_method gaussian +smearing_sigma 0.02 +mixing_type pulay +mixing_ndim 8 +mixing_beta 0.3 +nbands 18 + +#Parameters (Hybrid Functional) +dft_functional pbe0 + +#Parameters (Other) +symmetry -1 +init_wfc random +device cpu +exx_thr_type energy +exx_ene_thr 1e-2 diff --git a/tests/01_PW/096_PW_PBE0_AFM/KPT b/tests/01_PW/096_PW_PBE0_AFM/KPT new file mode 100644 index 0000000000..e583e6e418 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_AFM/KPT @@ -0,0 +1,7 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 +### If you are running an energy calculation, please make sure your final energy is +### converged with respect to the k-point settings, unless you set a loose k-point +### mesh on purpose. diff --git a/tests/01_PW/096_PW_PBE0_AFM/README b/tests/01_PW/096_PW_PBE0_AFM/README new file mode 100644 index 0000000000..6f0a2e68a4 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_AFM/README @@ -0,0 +1 @@ +Fe Anti-ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + down \ No newline at end of file diff --git a/tests/01_PW/096_PW_PBE0_AFM/STRU b/tests/01_PW/096_PW_PBE0_AFM/STRU new file mode 100644 index 0000000000..41c2d00632 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_AFM/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag -5 diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref new file mode 100644 index 0000000000..df33036fad --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -0,0 +1,3 @@ +etotref -6447.848459893034 +etotperatomref -3223.924229946517 +totaltimeref 28.55 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT new file mode 100644 index 0000000000..2387d350b3 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (System) +suffix autotest +calculation scf +nspin 2 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (PW) +ecutwfc 30 +basis_type pw + +#Parameters (SCF) +scf_thr 1.0e-4 +scf_nmax 100 +smearing_method gaussian +smearing_sigma 0.015 +mixing_type pulay +mixing_ndim 8 +mixing_beta 0.2 + +#Parameters (Hybrid Functional) +dft_functional pbe0 + +#Parameters (Other) +symmetry -1 +init_wfc random +device cpu +exx_thr_type energy +exx_ene_thr 1e-2 diff --git a/tests/01_PW/096_PW_PBE0_FM/KPT b/tests/01_PW/096_PW_PBE0_FM/KPT new file mode 100644 index 0000000000..e583e6e418 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_FM/KPT @@ -0,0 +1,7 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 +### If you are running an energy calculation, please make sure your final energy is +### converged with respect to the k-point settings, unless you set a loose k-point +### mesh on purpose. diff --git a/tests/01_PW/096_PW_PBE0_FM/README b/tests/01_PW/096_PW_PBE0_FM/README new file mode 100644 index 0000000000..99bca880b5 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_FM/README @@ -0,0 +1,3 @@ +Fe Ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + up + + diff --git a/tests/01_PW/096_PW_PBE0_FM/STRU b/tests/01_PW/096_PW_PBE0_FM/STRU new file mode 100644 index 0000000000..34fa5b31d0 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_FM/STRU @@ -0,0 +1,19 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS + 2.8328152400000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 2.8328152400000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 2.8328152400000000 +ATOMIC_POSITIONS +Direct + +Fe +1.0 +2 +0.0 0.0 0.0 mag 5 +0.5 0.5 0.5 mag 5 diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref new file mode 100644 index 0000000000..f0caa690c6 --- /dev/null +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -0,0 +1,3 @@ +etotref -6446.909197695746 +etotperatomref -3223.4545988479 +totaltimeref 28.55 diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt index 06af40e6ad..1057122012 100644 --- a/tests/01_PW/CASES_CPU.txt +++ b/tests/01_PW/CASES_CPU.txt @@ -94,6 +94,8 @@ 094_PW_NPT 095_PW_NVT 096_PW_PBE0 +096_PW_PBE0_AFM +096_PW_PBE0_FM 097_PW_LDOS 098_PW_15_SO_avg 099_PW_DJ_SO From fc7cf824a1c1c826572a0292919c6d40152c6926 Mon Sep 17 00:00:00 2001 From: someone Date: Sun, 11 Jan 2026 16:08:46 +0800 Subject: [PATCH 03/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index df33036fad..7dad463ea9 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6447.848459893034 -etotperatomref -3223.924229946517 -totaltimeref 28.55 +etotref -6383.516344777703 +etotperatomref -3191.7581723889 +totaltimeref 1.59 diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index f0caa690c6..0888662b9c 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6446.909197695746 -etotperatomref -3223.4545988479 -totaltimeref 28.55 +etotref -6383.281874216325 +etotperatomref -3191.6409371082 +totaltimeref 7.45 From 6f89d86bbb61ad9a82941f89dfdb41dbc3091ae4 Mon Sep 17 00:00:00 2001 From: someone Date: Sun, 11 Jan 2026 16:27:16 +0800 Subject: [PATCH 04/11] Add tests --- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index 0888662b9c..b98a3e4072 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.281874216325 -etotperatomref -3191.6409371082 -totaltimeref 7.45 +etotref -6383.27515146 +etotperatomref -3191.63757573 +totaltimeref 7.54 From 9c78167d667d49746dd34f616215b41b17bf2416 Mon Sep 17 00:00:00 2001 From: someone Date: Mon, 12 Jan 2026 09:30:45 +0800 Subject: [PATCH 05/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/INPUT | 2 +- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- tests/01_PW/096_PW_PBE0_FM/INPUT | 4 ++-- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 4 files changed, 9 insertions(+), 9 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index 8a2748e8e6..1ca348f255 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -11,7 +11,7 @@ ecutwfc 30 basis_type pw #Parameters (SCF) -scf_thr 1.0e-4 +scf_thr 1.0e-8 scf_nmax 100 smearing_method gaussian smearing_sigma 0.02 diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index 7dad463ea9..7932cbe795 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.516344777703 -etotperatomref -3191.7581723889 -totaltimeref 1.59 +etotref -6383.507201160312 +etotperatomref -3191.7536005802 +totaltimeref 1.36 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT index 2387d350b3..319ddeb09c 100644 --- a/tests/01_PW/096_PW_PBE0_FM/INPUT +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -11,13 +11,13 @@ ecutwfc 30 basis_type pw #Parameters (SCF) -scf_thr 1.0e-4 +scf_thr 1.0e-8 scf_nmax 100 smearing_method gaussian smearing_sigma 0.015 mixing_type pulay mixing_ndim 8 -mixing_beta 0.2 +mixing_beta 0.4 #Parameters (Hybrid Functional) dft_functional pbe0 diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index b98a3e4072..96dfc9ee43 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.27515146 -etotperatomref -3191.63757573 -totaltimeref 7.54 +etotref -6383.38836729021 +etotperatomref -3191.6941836451 +totaltimeref 2.41 From f16bb1d5d20bbabb271a7d21c54ff3c7db80fe8b Mon Sep 17 00:00:00 2001 From: someone Date: Mon, 12 Jan 2026 10:32:12 +0800 Subject: [PATCH 06/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/INPUT | 4 ++-- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- tests/01_PW/096_PW_PBE0_FM/INPUT | 6 +++--- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 4 files changed, 11 insertions(+), 11 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index 1ca348f255..12bb645617 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -27,5 +27,5 @@ dft_functional pbe0 symmetry -1 init_wfc random device cpu -exx_thr_type energy -exx_ene_thr 1e-2 +# exx_thr_type energy +# exx_ene_thr 1e-2 diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index 7932cbe795..2025d2b0d8 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.507201160312 -etotperatomref -3191.7536005802 -totaltimeref 1.36 +etotref -6383.526006587309 +etotperatomref -3191.7630032937 +totaltimeref 1.98 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT index 319ddeb09c..c3f5ea1d6c 100644 --- a/tests/01_PW/096_PW_PBE0_FM/INPUT +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -17,7 +17,7 @@ smearing_method gaussian smearing_sigma 0.015 mixing_type pulay mixing_ndim 8 -mixing_beta 0.4 +mixing_beta 0.3 #Parameters (Hybrid Functional) dft_functional pbe0 @@ -26,5 +26,5 @@ dft_functional pbe0 symmetry -1 init_wfc random device cpu -exx_thr_type energy -exx_ene_thr 1e-2 +# exx_thr_type energy +# exx_ene_thr 1e-2 diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index 96dfc9ee43..761aa954d0 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.38836729021 -etotperatomref -3191.6941836451 -totaltimeref 2.41 +etotref -6383.398026422889 +etotperatomref -3191.6990132114 +totaltimeref 9.66 From a04e057cde0f45bdd1ef3f49576f985e0244aad1 Mon Sep 17 00:00:00 2001 From: someone Date: Mon, 12 Jan 2026 10:54:43 +0800 Subject: [PATCH 07/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/INPUT | 2 +- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- tests/01_PW/096_PW_PBE0_FM/INPUT | 2 +- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index 12bb645617..689ecf2bcb 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 30 +ecutwfc 50 basis_type pw #Parameters (SCF) diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index 2025d2b0d8..6e678d86df 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.526006587309 -etotperatomref -3191.7630032937 -totaltimeref 1.98 +etotref -6445.887594768484 +etotperatomref -3222.9437973842 +totaltimeref 5.77 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT index c3f5ea1d6c..82f3812640 100644 --- a/tests/01_PW/096_PW_PBE0_FM/INPUT +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 30 +ecutwfc 50 basis_type pw #Parameters (SCF) diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index 761aa954d0..8779233f76 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.398026422889 -etotperatomref -3191.6990132114 -totaltimeref 9.66 +etotref -6445.1005435097 +etotperatomref -3222.5502717549 +totaltimeref 12.73 From ecd49e3b9d1d33be39635ef14e8387ba9e8d3977 Mon Sep 17 00:00:00 2001 From: someone Date: Mon, 12 Jan 2026 14:25:37 +0800 Subject: [PATCH 08/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/INPUT | 10 +++++----- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- tests/01_PW/096_PW_PBE0_FM/INPUT | 11 ++++++----- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 4 files changed, 17 insertions(+), 16 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index 689ecf2bcb..71ecce8001 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -11,14 +11,14 @@ ecutwfc 50 basis_type pw #Parameters (SCF) -scf_thr 1.0e-8 +scf_thr 1.0e-12 scf_nmax 100 smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.015 mixing_type pulay mixing_ndim 8 mixing_beta 0.3 -nbands 18 +nbands 20 #Parameters (Hybrid Functional) dft_functional pbe0 @@ -27,5 +27,5 @@ dft_functional pbe0 symmetry -1 init_wfc random device cpu -# exx_thr_type energy -# exx_ene_thr 1e-2 +exx_thr_type energy +exx_ene_thr 5e-2 diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index 6e678d86df..6ccf3f0938 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6445.887594768484 -etotperatomref -3222.9437973842 -totaltimeref 5.77 +etotref -6445.819708427081 +etotperatomref -3222.9098542135 +totaltimeref 1.63 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT index 82f3812640..7cf8b517b8 100644 --- a/tests/01_PW/096_PW_PBE0_FM/INPUT +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -7,17 +7,17 @@ pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 50 +ecutwfc 30 basis_type pw #Parameters (SCF) -scf_thr 1.0e-8 +scf_thr 1.0e-12 scf_nmax 100 smearing_method gaussian smearing_sigma 0.015 mixing_type pulay mixing_ndim 8 -mixing_beta 0.3 +mixing_beta 0.2 #Parameters (Hybrid Functional) dft_functional pbe0 @@ -25,6 +25,7 @@ dft_functional pbe0 #Parameters (Other) symmetry -1 init_wfc random +pw_seed 1 device cpu -# exx_thr_type energy -# exx_ene_thr 1e-2 +exx_thr_type energy +exx_ene_thr 5e-2 diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index 8779233f76..ab028e17ed 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6445.1005435097 -etotperatomref -3222.5502717549 -totaltimeref 12.73 +etotref -6382.4607756634 +etotperatomref -3191.2303878317 +totaltimeref 0.93 From 30ab0e2205295409fa35913bf667199113aef0d1 Mon Sep 17 00:00:00 2001 From: Hongxu Ren Date: Mon, 12 Jan 2026 18:17:17 +0800 Subject: [PATCH 09/11] Changes --- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index 6ccf3f0938..213a347be7 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6445.819708427081 -etotperatomref -3222.9098542135 -totaltimeref 1.63 +etotref -6445.819703987136 +etotperatomref -3222.9098519936 +totaltimeref 4.05 diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index ab028e17ed..fa685b7d41 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6382.4607756634 -etotperatomref -3191.2303878317 -totaltimeref 0.93 +etotref -6382.460775309724 +etotperatomref -3191.2303876549 +totaltimeref 2.49 From 15f7caf15eddb198f166e055bc7c85395af3ead1 Mon Sep 17 00:00:00 2001 From: someone Date: Mon, 12 Jan 2026 20:36:59 +0800 Subject: [PATCH 10/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/INPUT | 2 +- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index 71ecce8001..e066094c52 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -7,7 +7,7 @@ pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB #Parameters (PW) -ecutwfc 50 +ecutwfc 30 basis_type pw #Parameters (SCF) diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index 213a347be7..f6e63ffc2b 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6445.819703987136 -etotperatomref -3222.9098519936 -totaltimeref 4.05 +etotref -6383.448560134629 +etotperatomref -3191.7242800673 +totaltimeref 1.35 From 0971ea688cce8437f83d701a0907d9726952258c Mon Sep 17 00:00:00 2001 From: someone Date: Mon, 12 Jan 2026 20:46:25 +0800 Subject: [PATCH 11/11] Add tests --- tests/01_PW/096_PW_PBE0_AFM/INPUT | 8 ++++---- tests/01_PW/096_PW_PBE0_AFM/result.ref | 6 +++--- tests/01_PW/096_PW_PBE0_FM/INPUT | 4 ++-- tests/01_PW/096_PW_PBE0_FM/result.ref | 6 +++--- 4 files changed, 12 insertions(+), 12 deletions(-) diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT index e066094c52..34e5220d03 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/INPUT +++ b/tests/01_PW/096_PW_PBE0_AFM/INPUT @@ -11,14 +11,13 @@ ecutwfc 30 basis_type pw #Parameters (SCF) -scf_thr 1.0e-12 +scf_thr 1.0e-7 scf_nmax 100 smearing_method gaussian smearing_sigma 0.015 mixing_type pulay mixing_ndim 8 -mixing_beta 0.3 -nbands 20 +mixing_beta 0.2 #Parameters (Hybrid Functional) dft_functional pbe0 @@ -26,6 +25,7 @@ dft_functional pbe0 #Parameters (Other) symmetry -1 init_wfc random +pw_seed 1 device cpu exx_thr_type energy -exx_ene_thr 5e-2 +exx_ene_thr 5e-2 \ No newline at end of file diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref index f6e63ffc2b..94d18e2a1c 100644 --- a/tests/01_PW/096_PW_PBE0_AFM/result.ref +++ b/tests/01_PW/096_PW_PBE0_AFM/result.ref @@ -1,3 +1,3 @@ -etotref -6383.448560134629 -etotperatomref -3191.7242800673 -totaltimeref 1.35 +etotref -6383.448381202996 +etotperatomref -3191.7241906015 +totaltimeref 1.06 diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT index 7cf8b517b8..34e5220d03 100644 --- a/tests/01_PW/096_PW_PBE0_FM/INPUT +++ b/tests/01_PW/096_PW_PBE0_FM/INPUT @@ -11,7 +11,7 @@ ecutwfc 30 basis_type pw #Parameters (SCF) -scf_thr 1.0e-12 +scf_thr 1.0e-7 scf_nmax 100 smearing_method gaussian smearing_sigma 0.015 @@ -28,4 +28,4 @@ init_wfc random pw_seed 1 device cpu exx_thr_type energy -exx_ene_thr 5e-2 +exx_ene_thr 5e-2 \ No newline at end of file diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref index fa685b7d41..5b7663ffcd 100644 --- a/tests/01_PW/096_PW_PBE0_FM/result.ref +++ b/tests/01_PW/096_PW_PBE0_FM/result.ref @@ -1,3 +1,3 @@ -etotref -6382.460775309724 -etotperatomref -3191.2303876549 -totaltimeref 2.49 +etotref -6382.460958449486 +etotperatomref -3191.2304792247 +totaltimeref 1.59 \ No newline at end of file