diff --git a/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/INPUT b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/INPUT new file mode 100644 index 0000000000..918e7e71db --- /dev/null +++ b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/INPUT @@ -0,0 +1,35 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +esolver_type sdft +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir . +basis_type pw +ecutwfc 500 +cal_stress 1 +cal_force 1 +kpar 1 +bndpar 1 + +#Parameters (2. SCF iterations) +scf_thr 1e-6 + +#Parameters (3. Solve KS equation) +nbands 0 +nbands_sto 96 +nche_sto 50 +seed_sto 20000 +pw_seed 1 +method_sto 2 +ks_solver cg + +#Parameters (4.Smearing) +smearing_method fd +smearing_sigma 25.33454852 + +#Parameters (5.Mixing) +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 0 diff --git a/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/KPT b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/README b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/README new file mode 100644 index 0000000000..3e0c8e2639 --- /dev/null +++ b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/README @@ -0,0 +1 @@ +test SDFT SCF correctness on a very small cell with lightweight settings diff --git a/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/STRU b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/STRU new file mode 100644 index 0000000000..5217e244e0 --- /dev/null +++ b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/STRU @@ -0,0 +1,23 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +D 2.0141017778 H.SG15.PBE.UPF #Element, Mass, Pseudopotential + +LATTICE_CONSTANT +0.3838341862 #Lattice constant + +LATTICE_VECTORS +1.0 0.0 0.0 #Lattice vector 1 +0.0 1.0 0.0 #Lattice vector 2 +0.0 0.0 1.0 #Lattice vector 3 + +ATOMIC_POSITIONS +Direct +D #Name of element +0.0 +4 +0.000 0.000 0.000 1 1 1 +0.000 0.500 0.500 1 1 1 +0.500 0.000 0.500 1 1 1 +0.500 0.500 0.000 1 1 1 diff --git a/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/result.ref b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/result.ref new file mode 100644 index 0000000000..ca56281726 --- /dev/null +++ b/tests/06_SDFT/24_PW_SDFT_SMALL_CELL/result.ref @@ -0,0 +1,8 @@ +etotref 3259.2802240676614929 +etotperatomref 814.8200560169 +totalforceref 0.000000 +totalstressref 1271683315.068934 +pointgroupref O_h +spacegroupref O_h +nksibzref 2 +totaltimeref 3.01 diff --git a/tests/06_SDFT/CASES_CPU.txt b/tests/06_SDFT/CASES_CPU.txt index f115a7fdfd..99e536ceef 100644 --- a/tests/06_SDFT/CASES_CPU.txt +++ b/tests/06_SDFT/CASES_CPU.txt @@ -21,3 +21,4 @@ 21_PW_SKG_10D10S 22_PW_SKG_ALL 23_PW_SNLKG_10D10S +24_PW_SDFT_SMALL_CELL