example

maki49 · Sep 25, 2023 · 5eaf20c · 5eaf20c
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diff --git a/examples/hse/lcao_Si1/INPUT b/examples/hse/lcao_Si1/INPUT
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+INPUT_PARAMETERS
+pseudo_dir              ../../../tests/PP_ORB
+orbital_dir             ../../../tests/PP_ORB
+nbands                  5
+nspin                   1
+calculation             scf
+basis_type              lcao
+ks_solver               scalapack_gvx
+ecutwfc                 100
+scf_thr                 1e-8
+scf_nmax                100
+gamma_only              0
+symmetry                1
+smearing_method         gauss
+mixing_type             pulay
+mixing_beta             0.4
+
+dft_functional          hse
+out_alllog	1
diff --git a/examples/hse/lcao_Si1/KPT b/examples/hse/lcao_Si1/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/examples/hse/lcao_Si1/STRU b/examples/hse/lcao_Si1/STRU
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+ATOMIC_SPECIES
+Si	1	Si_ONCV_PBE_FR-1.1.upf					#Pseudopotentials are downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
+
+NUMERICAL_ORBITAL
+orb_Si.dat
+
+LATTICE_CONSTANT
+1.889766
+
+LATTICE_VECTORS
+0.0	20	20
+20	0.0	20
+20	20	0.0
+
+ATOMIC_POSITIONS
+Direct
+
+Si
+0
+1
+0 0 0 0 0 0