Merge branch 'master' of github.com:MCresearch/abacus-user-guide

MCresearch · Oct 10, 2024 · 96e8b58 · 96e8b58
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diff --git a/examples/PP_ORB/Fe_ONCV_PBE-1.2.upf b/examples/PP_ORB/Fe_ONCV_PBE-1.2.upf
diff --git a/examples/elf/H20-lcao/H_gga_8au_100Ry_2s1p.orb b/examples/elf/H20-lcao/H_gga_8au_100Ry_2s1p.orb
diff --git a/examples/elf/H20-lcao/INPUT b/examples/elf/H20-lcao/INPUT
@@ -0,0 +1,11 @@
+INPUT_PARAMETERS
+basis_type lcao
+calculation scf
+pseudo_dir ../../PP_ORB
+orbital_dir .
+nspin 1
+scf_thr 1e-7
+gamma_only 1
+ks_solver genelpa
+ecutwfc 100
+out_elf	1
diff --git a/examples/elf/H20-lcao/KPT b/examples/elf/H20-lcao/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/elf/H20-lcao/O_gga_8au_200.0Ry_2s2p1d.orb b/examples/elf/H20-lcao/O_gga_8au_200.0Ry_2s2p1d.orb
diff --git a/examples/elf/H20-lcao/STRU b/examples/elf/H20-lcao/STRU
@@ -0,0 +1,29 @@
+ATOMIC_SPECIES
+H   1.0080 H_ONCV_PBE-1.0.upf upf201
+O  15.9994 O_ONCV_PBE-1.0.upf upf201
+
+NUMERICAL_ORBITAL
+H_gga_8au_100Ry_2s1p.orb
+O_gga_8au_200.0Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.0000000000
+
+LATTICE_VECTORS
+       28.0000000000        0.0000000000        0.0000000000
+        0.0000000000       28.0000000000        0.0000000000
+        0.0000000000        0.0000000000       28.0000000000
+
+ATOMIC_POSITIONS
+Direct
+
+H #label
+0.0000   #magnetism
+2 #number of atoms
+        0.4274183435        0.6688147170        0.2972451590 m 1 1 1
+        0.5087250804        0.7377638392        0.2679886612 m 1 1 1
+
+O #label
+0.0000   #magnetism
+1 #number of atoms
+        0.4839438965        0.7028954209        0.3263932637 m 1 1 1
diff --git a/examples/elf/H20-pw/INPUT b/examples/elf/H20-pw/INPUT
@@ -0,0 +1,7 @@
+INPUT_PARAMETERS
+basis_type pw
+calculation scf
+pseudo_dir ../../PP_ORB
+nspin 1
+ecutwfc 100
+out_elf	1
diff --git a/examples/elf/H20-pw/KPT b/examples/elf/H20-pw/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/elf/H20-pw/STRU b/examples/elf/H20-pw/STRU
@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+H   1.0080 H_ONCV_PBE-1.0.upf upf201
+O  15.9994 O_ONCV_PBE-1.0.upf upf201
+
+LATTICE_CONSTANT
+1.0000000000
+
+LATTICE_VECTORS
+       28.0000000000        0.0000000000        0.0000000000
+        0.0000000000       28.0000000000        0.0000000000
+        0.0000000000        0.0000000000       28.0000000000
+
+ATOMIC_POSITIONS
+Direct
+
+H #label
+0.0000   #magnetism
+2 #number of atoms
+        0.4274183435        0.6688147170        0.2972451590 m 1 1 1
+        0.5087250804        0.7377638392        0.2679886612 m 1 1 1
+
+O #label
+0.0000   #magnetism
+1 #number of atoms
+        0.4839438965        0.7028954209        0.3263932637 m 1 1 1
diff --git a/examples/elf/bcc-Fe-pw/INPUT b/examples/elf/bcc-Fe-pw/INPUT
@@ -0,0 +1,25 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			blpstest
+calculation     scf
+symmetry		1
+pseudo_dir ../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc			65
+scf_nmax			100
+nbands		20
+nspin	2
+
+#Parameters (3.Basis)
+basis_type		pw
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma		0.0074
+
+#Parameters (5.Mixing)
+mixing_type		broyden
+mixing_beta		0.4
+
+out_elf 1
diff --git a/examples/elf/bcc-Fe-pw/KPT b/examples/elf/bcc-Fe-pw/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+16 16 16 0 0 0
diff --git a/examples/elf/bcc-Fe-pw/STRU b/examples/elf/bcc-Fe-pw/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Fe 16.0 Fe_ONCV_PBE-1.2.upf
+
+LATTICE_CONSTANT
+5.215707902952273  // add lattice constant
+
+LATTICE_VECTORS
+1 0 0
+0 1 0
+0 0 1 
+
+ATOMIC_POSITIONS
+Direct
+
+Fe
+1.0
+2
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.500000000000 1 1 1