diff --git a/tests/11_PW_GPU/002_PW_CG_GPU/README b/tests/11_PW_GPU/002_PW_CG_GPU/README index b8f97be67a..84a084c7b0 100644 --- a/tests/11_PW_GPU/002_PW_CG_GPU/README +++ b/tests/11_PW_GPU/002_PW_CG_GPU/README @@ -4,6 +4,6 @@ This test for: *kpoints 2*2*2 *sg15 pseudopotential *smearing_method gauss -*ks_solver bpcg +*ks_solver cg *mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/11_PW_GPU/003_PW_DA_GPU/README b/tests/11_PW_GPU/003_PW_DA_GPU/README index b8f97be67a..2a580efb1a 100644 --- a/tests/11_PW_GPU/003_PW_DA_GPU/README +++ b/tests/11_PW_GPU/003_PW_DA_GPU/README @@ -4,6 +4,6 @@ This test for: *kpoints 2*2*2 *sg15 pseudopotential *smearing_method gauss -*ks_solver bpcg +*ks_solver dav *mixing_type broyden-kerker *mixing_beta 0.4 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/INPUT b/tests/11_PW_GPU/004_PW_DS_GPU/INPUT new file mode 100644 index 0000000000..eaceb2ad98 --- /dev/null +++ b/tests/11_PW_GPU/004_PW_DS_GPU/INPUT @@ -0,0 +1,33 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix autotest +pseudo_dir ../../PP_ORB + +gamma_only 0 +calculation scf +symmetry 1 +relax_nmax 1 +out_level ie +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (3.PW) +ecutwfc 40 +scf_thr 1e-7 +scf_nmax 100 + +#Parameters (LCAO) +basis_type pw +ks_solver dav_subspace +device gpu +chg_extrap second-order +pw_diag_thr 0.00001 + +cal_force 1 +#test_force 1 +cal_stress 1 +#test_stress 1 + +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/KPT b/tests/11_PW_GPU/004_PW_DS_GPU/KPT new file mode 100644 index 0000000000..28006d5e2d --- /dev/null +++ b/tests/11_PW_GPU/004_PW_DS_GPU/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/README b/tests/11_PW_GPU/004_PW_DS_GPU/README new file mode 100644 index 0000000000..11f8fbe4e2 --- /dev/null +++ b/tests/11_PW_GPU/004_PW_DS_GPU/README @@ -0,0 +1,9 @@ +This test for: +*GaAs-deformation +*PW +*kpoints 2*2*2 +*sg15 pseudopotential +*smearing_method gauss +*ks_solver dav_subspace +*mixing_type broyden-kerker +*mixing_beta 0.4 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/STRU b/tests/11_PW_GPU/004_PW_DS_GPU/STRU new file mode 100644 index 0000000000..b03baadd25 --- /dev/null +++ b/tests/11_PW_GPU/004_PW_DS_GPU/STRU @@ -0,0 +1,23 @@ +ATOMIC_SPECIES +As 1 As_dojo.upf upf201 +Ga 1 Ga_dojo.upf upf201 + +LATTICE_CONSTANT +1 // add lattice constant, 10.58 ang + +LATTICE_VECTORS +5.33 5.33 0.0 +0.0 5.33 5.33 +5.33 0.0 5.33 +ATOMIC_POSITIONS +Direct //Cartesian or Direct coordinate. + +As +0 +1 +0.300000 0.3300000 0.27000000 0 0 0 + +Ga //Element Label +0 +1 //number of atom +0.00000 0.00000 0.000000 0 0 0 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/result.ref b/tests/11_PW_GPU/004_PW_DS_GPU/result.ref new file mode 100644 index 0000000000..5c69f05f9a --- /dev/null +++ b/tests/11_PW_GPU/004_PW_DS_GPU/result.ref @@ -0,0 +1,8 @@ +etotref -4869.7470518365098542 +etotperatomref -2434.8735259183 +totalforceref 5.200640 +totalstressref 37241.467259 +pointgroupref C_1 +spacegroupref C_1 +nksibzref 8 +totaltimeref 4.79 diff --git a/tests/11_PW_GPU/004_PW_DS_GPU/threshold b/tests/11_PW_GPU/004_PW_DS_GPU/threshold new file mode 100644 index 0000000000..b343d16034 --- /dev/null +++ b/tests/11_PW_GPU/004_PW_DS_GPU/threshold @@ -0,0 +1,4 @@ +threshold 1 +force_threshold 1 +stress_threshold 1 +fatal_threshold 1 diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt index db34fab78a..f550b7f044 100644 --- a/tests/11_PW_GPU/CASES_GPU.txt +++ b/tests/11_PW_GPU/CASES_GPU.txt @@ -1,6 +1,7 @@ 001_PW_BPCG_GPU 002_PW_CG_GPU 003_PW_DA_GPU +004_PW_DS_GPU 005_PW_CG_GPU_float 006_PW_get_wf_GPU 007_PW_OW_GPU