deepmodeling · mohanchen · May 6, 2025 · May 5, 2025 · May 5, 2025 · May 5, 2025
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
diff --git a/tests/01_PW/011_PW_UPF100_Al/INPUT → tests/01_PW/001_PW_UPF100_Al/INPUT b/tests/01_PW/011_PW_UPF100_Al/INPUT → tests/01_PW/001_PW_UPF100_Al/INPUT
@@ -9,16 +9,16 @@ pseudo_dir	../../PP_ORB
 
 #Parameters (2.Iteration)
 ecutwfc			30
-scf_thr				1e-9
-scf_nmax			100
+scf_thr			1e-9
+scf_nmax		100
 
 #Parameters (3.Basis)
 basis_type		pw
-latname fcc
+latname         fcc
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma			0.002
+smearing_method	gauss
+smearing_sigma	0.002
 
 #Parameters (5.Mixing)
 mixing_type		broyden

diff --git a/tests/01_PW/002_PW_15_f/KPT → tests/01_PW/001_PW_UPF100_Al/KPT b/tests/01_PW/002_PW_15_f/KPT → tests/01_PW/001_PW_UPF100_Al/KPT
diff --git a/tests/01_PW/001_PW_UPF100_Al/README b/tests/01_PW/001_PW_UPF100_Al/README
@@ -0,0 +1 @@
+Test upf100 pseudopotential for Al with 3 electrons, symmetry=on
diff --git a/tests/01_PW/011_PW_UPF100_Al/STRU → tests/01_PW/001_PW_UPF100_Al/STRU b/tests/01_PW/011_PW_UPF100_Al/STRU → tests/01_PW/001_PW_UPF100_Al/STRU
diff --git a/tests/01_PW/011_PW_UPF100_Al/result.ref → tests/01_PW/001_PW_UPF100_Al/result.ref b/tests/01_PW/011_PW_UPF100_Al/result.ref → tests/01_PW/001_PW_UPF100_Al/result.ref
diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/INPUT → tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT b/tests/01_PW/012_PW_UPF100_RAPPE_Fe/INPUT → tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT
diff --git a/tests/01_PW/006_PW_BLPS/KPT → tests/01_PW/002_PW_UPF100_RAPPE_Fe/KPT b/tests/01_PW/006_PW_BLPS/KPT → tests/01_PW/002_PW_UPF100_RAPPE_Fe/KPT
diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/README → tests/01_PW/002_PW_UPF100_RAPPE_Fe/README b/tests/01_PW/012_PW_UPF100_RAPPE_Fe/README → tests/01_PW/002_PW_UPF100_RAPPE_Fe/README
diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/STRU → tests/01_PW/002_PW_UPF100_RAPPE_Fe/STRU b/tests/01_PW/012_PW_UPF100_RAPPE_Fe/STRU → tests/01_PW/002_PW_UPF100_RAPPE_Fe/STRU
diff --git a/...s/01_PW/012_PW_UPF100_RAPPE_Fe/result.ref → ...s/01_PW/002_PW_UPF100_RAPPE_Fe/result.ref b/...s/01_PW/012_PW_UPF100_RAPPE_Fe/result.ref → ...s/01_PW/002_PW_UPF100_RAPPE_Fe/result.ref
diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT → tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT b/tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT → tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT
diff --git a/tests/01_PW/008_PW_GTH/KPT → tests/01_PW/003_PW_UPF100_USPP_Fe/KPT b/tests/01_PW/008_PW_GTH/KPT → tests/01_PW/003_PW_UPF100_USPP_Fe/KPT
diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/README → tests/01_PW/003_PW_UPF100_USPP_Fe/README b/tests/01_PW/013_PW_UPF100_USPP_Fe/README → tests/01_PW/003_PW_UPF100_USPP_Fe/README
diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/STRU → tests/01_PW/003_PW_UPF100_USPP_Fe/STRU b/tests/01_PW/013_PW_UPF100_USPP_Fe/STRU → tests/01_PW/003_PW_UPF100_USPP_Fe/STRU
diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref → tests/01_PW/003_PW_UPF100_USPP_Fe/result.ref b/tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref → tests/01_PW/003_PW_UPF100_USPP_Fe/result.ref
diff --git a/tests/01_PW/014_PW_UPF201/INPUT → tests/01_PW/004_PW_UPF201_Si/INPUT b/tests/01_PW/014_PW_UPF201/INPUT → tests/01_PW/004_PW_UPF201_Si/INPUT
diff --git a/tests/01_PW/010_PW_LPS8/KPT → tests/01_PW/004_PW_UPF201_Si/KPT b/tests/01_PW/010_PW_LPS8/KPT → tests/01_PW/004_PW_UPF201_Si/KPT
diff --git a/tests/01_PW/014_PW_UPF201/README → tests/01_PW/004_PW_UPF201_Si/README b/tests/01_PW/014_PW_UPF201/README → tests/01_PW/004_PW_UPF201_Si/README
diff --git a/tests/01_PW/014_PW_UPF201/STRU → tests/01_PW/004_PW_UPF201_Si/STRU b/tests/01_PW/014_PW_UPF201/STRU → tests/01_PW/004_PW_UPF201_Si/STRU
diff --git a/tests/01_PW/014_PW_UPF201/result.ref → tests/01_PW/004_PW_UPF201_Si/result.ref b/tests/01_PW/014_PW_UPF201/result.ref → tests/01_PW/004_PW_UPF201_Si/result.ref
diff --git a/tests/01_PW/002_PW_15_f/INPUT → tests/01_PW/005_PW_UPF201_Ce_f/INPUT b/tests/01_PW/002_PW_15_f/INPUT → tests/01_PW/005_PW_UPF201_Ce_f/INPUT
diff --git a/tests/01_PW/011_PW_UPF100_Al/KPT → tests/01_PW/005_PW_UPF201_Ce_f/KPT b/tests/01_PW/011_PW_UPF100_Al/KPT → tests/01_PW/005_PW_UPF201_Ce_f/KPT
diff --git a/tests/01_PW/002_PW_15_f/README → tests/01_PW/005_PW_UPF201_Ce_f/README b/tests/01_PW/002_PW_15_f/README → tests/01_PW/005_PW_UPF201_Ce_f/README
diff --git a/tests/01_PW/002_PW_15_f/STRU → tests/01_PW/005_PW_UPF201_Ce_f/STRU b/tests/01_PW/002_PW_15_f/STRU → tests/01_PW/005_PW_UPF201_Ce_f/STRU
diff --git a/...2_PW_15_f/autotest-CHARGE-DENSITY.restart → ...F201_Ce_f/autotest-CHARGE-DENSITY.restart b/...2_PW_15_f/autotest-CHARGE-DENSITY.restart → ...F201_Ce_f/autotest-CHARGE-DENSITY.restart
diff --git a/.../002_PW_15_f/autotest-TAU-DENSITY.restart → ..._UPF201_Ce_f/autotest-TAU-DENSITY.restart b/.../002_PW_15_f/autotest-TAU-DENSITY.restart → ..._UPF201_Ce_f/autotest-TAU-DENSITY.restart
diff --git a/tests/01_PW/002_PW_15_f/result.ref → tests/01_PW/005_PW_UPF201_Ce_f/result.ref b/tests/01_PW/002_PW_15_f/result.ref → tests/01_PW/005_PW_UPF201_Ce_f/result.ref
diff --git a/tests/01_PW/017_PW_UPF201_Eu/INPUT → tests/01_PW/006_PW_UPF201_Eu/INPUT b/tests/01_PW/017_PW_UPF201_Eu/INPUT → tests/01_PW/006_PW_UPF201_Eu/INPUT
diff --git a/tests/01_PW/001_PW_15_ONCV/KPT → tests/01_PW/006_PW_UPF201_Eu/KPT b/tests/01_PW/001_PW_15_ONCV/KPT → tests/01_PW/006_PW_UPF201_Eu/KPT
diff --git a/tests/01_PW/017_PW_UPF201_Eu/README → tests/01_PW/006_PW_UPF201_Eu/README b/tests/01_PW/017_PW_UPF201_Eu/README → tests/01_PW/006_PW_UPF201_Eu/README
diff --git a/tests/01_PW/017_PW_UPF201_Eu/STRU → tests/01_PW/006_PW_UPF201_Eu/STRU b/tests/01_PW/017_PW_UPF201_Eu/STRU → tests/01_PW/006_PW_UPF201_Eu/STRU
diff --git a/tests/01_PW/017_PW_UPF201_Eu/result.ref → tests/01_PW/006_PW_UPF201_Eu/result.ref b/tests/01_PW/017_PW_UPF201_Eu/result.ref → tests/01_PW/006_PW_UPF201_Eu/result.ref
diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/INPUT → tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT b/tests/01_PW/019_PW_UPF201_USPP_Fe/INPUT → tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT
diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/KPT → tests/01_PW/007_PW_UPF201_USPP_Fe/KPT b/tests/01_PW/012_PW_UPF100_RAPPE_Fe/KPT → tests/01_PW/007_PW_UPF201_USPP_Fe/KPT
diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/README → tests/01_PW/007_PW_UPF201_USPP_Fe/README b/tests/01_PW/019_PW_UPF201_USPP_Fe/README → tests/01_PW/007_PW_UPF201_USPP_Fe/README
diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/STRU → tests/01_PW/007_PW_UPF201_USPP_Fe/STRU b/tests/01_PW/019_PW_UPF201_USPP_Fe/STRU → tests/01_PW/007_PW_UPF201_USPP_Fe/STRU
diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/result.ref → tests/01_PW/007_PW_UPF201_USPP_Fe/result.ref b/tests/01_PW/019_PW_UPF201_USPP_Fe/result.ref → tests/01_PW/007_PW_UPF201_USPP_Fe/result.ref
diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/INPUT → tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT b/tests/01_PW/020_PW_UPF201_USPP_NaCl/INPUT → tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT
diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/KPT → tests/01_PW/008_PW_UPF201_USPP_NaCl/KPT b/tests/01_PW/020_PW_UPF201_USPP_NaCl/KPT → tests/01_PW/008_PW_UPF201_USPP_NaCl/KPT
diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/README → tests/01_PW/008_PW_UPF201_USPP_NaCl/README b/tests/01_PW/020_PW_UPF201_USPP_NaCl/README → tests/01_PW/008_PW_UPF201_USPP_NaCl/README
diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/STRU → tests/01_PW/008_PW_UPF201_USPP_NaCl/STRU b/tests/01_PW/020_PW_UPF201_USPP_NaCl/STRU → tests/01_PW/008_PW_UPF201_USPP_NaCl/STRU
diff --git a/.../01_PW/020_PW_UPF201_USPP_NaCl/result.ref → .../01_PW/008_PW_UPF201_USPP_NaCl/result.ref b/.../01_PW/020_PW_UPF201_USPP_NaCl/result.ref → .../01_PW/008_PW_UPF201_USPP_NaCl/result.ref
diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/INPUT → tests/01_PW/009_PW_UPF201_USPP/INPUT b/tests/01_PW/021_PW_UPF201_USPP_NCPP/INPUT → tests/01_PW/009_PW_UPF201_USPP/INPUT
diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/KPT → tests/01_PW/009_PW_UPF201_USPP/KPT b/tests/01_PW/013_PW_UPF100_USPP_Fe/KPT → tests/01_PW/009_PW_UPF201_USPP/KPT
diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/README → tests/01_PW/009_PW_UPF201_USPP/README b/tests/01_PW/021_PW_UPF201_USPP_NCPP/README → tests/01_PW/009_PW_UPF201_USPP/README
diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/STRU → tests/01_PW/009_PW_UPF201_USPP/STRU b/tests/01_PW/021_PW_UPF201_USPP_NCPP/STRU → tests/01_PW/009_PW_UPF201_USPP/STRU
diff --git a/.../01_PW/021_PW_UPF201_USPP_NCPP/result.ref → tests/01_PW/009_PW_UPF201_USPP/result.ref b/.../01_PW/021_PW_UPF201_USPP_NCPP/result.ref → tests/01_PW/009_PW_UPF201_USPP/result.ref
diff --git a/tests/01_PW/018_PW_UPF201_UPF100/INPUT → tests/01_PW/010_PW_UPF201_UPF100/INPUT b/tests/01_PW/018_PW_UPF201_UPF100/INPUT → tests/01_PW/010_PW_UPF201_UPF100/INPUT
diff --git a/tests/01_PW/014_PW_UPF201/KPT → tests/01_PW/010_PW_UPF201_UPF100/KPT b/tests/01_PW/014_PW_UPF201/KPT → tests/01_PW/010_PW_UPF201_UPF100/KPT
diff --git a/tests/01_PW/018_PW_UPF201_UPF100/README → tests/01_PW/010_PW_UPF201_UPF100/README b/tests/01_PW/018_PW_UPF201_UPF100/README → tests/01_PW/010_PW_UPF201_UPF100/README
diff --git a/tests/01_PW/018_PW_UPF201_UPF100/STRU → tests/01_PW/010_PW_UPF201_UPF100/STRU b/tests/01_PW/018_PW_UPF201_UPF100/STRU → tests/01_PW/010_PW_UPF201_UPF100/STRU
diff --git a/tests/01_PW/018_PW_UPF201_UPF100/result.ref → tests/01_PW/010_PW_UPF201_UPF100/result.ref b/tests/01_PW/018_PW_UPF201_UPF100/result.ref → tests/01_PW/010_PW_UPF201_UPF100/result.ref
diff --git a/tests/01_PW/011_PW_DJ/INPUT b/tests/01_PW/011_PW_DJ/INPUT
@@ -0,0 +1,17 @@
+INPUT_PARAMETERS
+
+suffix         autotest
+pseudo_dir    ../../PP_ORB
+
+nbands        8
+calculation   scf
+ecutwfc       20
+scf_nmax      20
+
+basis_type    pw
+relax_nmax    1
+
+ks_solver     cg
+mixing_type   broyden
+mixing_beta   0.7
+mixing_gg0    1.5
diff --git a/tests/01_PW/015_PW_UPF201_Al/KPT → tests/01_PW/011_PW_DJ/KPT b/tests/01_PW/015_PW_UPF201_Al/KPT → tests/01_PW/011_PW_DJ/KPT
diff --git a/tests/01_PW/022_PW_DOJO/README → tests/01_PW/011_PW_DJ/README b/tests/01_PW/022_PW_DOJO/README → tests/01_PW/011_PW_DJ/README
diff --git a/tests/01_PW/022_PW_DOJO/STRU → tests/01_PW/011_PW_DJ/STRU b/tests/01_PW/022_PW_DOJO/STRU → tests/01_PW/011_PW_DJ/STRU
diff --git a/tests/01_PW/022_PW_DOJO/result.ref → tests/01_PW/011_PW_DJ/result.ref b/tests/01_PW/022_PW_DOJO/result.ref → tests/01_PW/011_PW_DJ/result.ref
diff --git a/tests/01_PW/011_PW_UPF100_Al/README b/tests/01_PW/011_PW_UPF100_Al/README
diff --git a/tests/01_PW/003_PW_15_LDA/INPUT → tests/01_PW/012_PW_ONCV_LDA/INPUT b/tests/01_PW/003_PW_15_LDA/INPUT → tests/01_PW/012_PW_ONCV_LDA/INPUT
diff --git a/tests/01_PW/003_PW_15_LDA/KPT → tests/01_PW/012_PW_ONCV_LDA/KPT b/tests/01_PW/003_PW_15_LDA/KPT → tests/01_PW/012_PW_ONCV_LDA/KPT
diff --git a/tests/01_PW/003_PW_15_LDA/README → tests/01_PW/012_PW_ONCV_LDA/README b/tests/01_PW/003_PW_15_LDA/README → tests/01_PW/012_PW_ONCV_LDA/README
diff --git a/tests/01_PW/003_PW_15_LDA/STRU → tests/01_PW/012_PW_ONCV_LDA/STRU b/tests/01_PW/003_PW_15_LDA/STRU → tests/01_PW/012_PW_ONCV_LDA/STRU
diff --git a/tests/01_PW/003_PW_15_LDA/result.ref → tests/01_PW/012_PW_ONCV_LDA/result.ref b/tests/01_PW/003_PW_15_LDA/result.ref → tests/01_PW/012_PW_ONCV_LDA/result.ref
diff --git a/tests/01_PW/004_PW_15_LibxcLDA/INPUT → tests/01_PW/013_PW_ONCV_Libxc/INPUT b/tests/01_PW/004_PW_15_LibxcLDA/INPUT → tests/01_PW/013_PW_ONCV_Libxc/INPUT
diff --git a/tests/01_PW/004_PW_15_LibxcLDA/KPT → tests/01_PW/013_PW_ONCV_Libxc/KPT b/tests/01_PW/004_PW_15_LibxcLDA/KPT → tests/01_PW/013_PW_ONCV_Libxc/KPT
diff --git a/tests/01_PW/004_PW_15_LibxcLDA/README → tests/01_PW/013_PW_ONCV_Libxc/README b/tests/01_PW/004_PW_15_LibxcLDA/README → tests/01_PW/013_PW_ONCV_Libxc/README
diff --git a/tests/01_PW/004_PW_15_LibxcLDA/STRU → tests/01_PW/013_PW_ONCV_Libxc/STRU b/tests/01_PW/004_PW_15_LibxcLDA/STRU → tests/01_PW/013_PW_ONCV_Libxc/STRU
diff --git a/tests/01_PW/004_PW_15_LibxcLDA/result.ref → tests/01_PW/013_PW_ONCV_Libxc/result.ref b/tests/01_PW/004_PW_15_LibxcLDA/result.ref → tests/01_PW/013_PW_ONCV_Libxc/result.ref
diff --git a/tests/01_PW/016_PW_UPF201_BLPS/INPUT → tests/01_PW/014_PW_UPF201_BLPS/INPUT b/tests/01_PW/016_PW_UPF201_BLPS/INPUT → tests/01_PW/014_PW_UPF201_BLPS/INPUT
diff --git a/tests/01_PW/016_PW_UPF201_BLPS/KPT → tests/01_PW/014_PW_UPF201_BLPS/KPT b/tests/01_PW/016_PW_UPF201_BLPS/KPT → tests/01_PW/014_PW_UPF201_BLPS/KPT
diff --git a/tests/01_PW/016_PW_UPF201_BLPS/README → tests/01_PW/014_PW_UPF201_BLPS/README b/tests/01_PW/016_PW_UPF201_BLPS/README → tests/01_PW/014_PW_UPF201_BLPS/README
diff --git a/tests/01_PW/016_PW_UPF201_BLPS/STRU → tests/01_PW/014_PW_UPF201_BLPS/STRU b/tests/01_PW/016_PW_UPF201_BLPS/STRU → tests/01_PW/014_PW_UPF201_BLPS/STRU
diff --git a/tests/01_PW/016_PW_UPF201_BLPS/result.ref → tests/01_PW/014_PW_UPF201_BLPS/result.ref b/tests/01_PW/016_PW_UPF201_BLPS/result.ref → tests/01_PW/014_PW_UPF201_BLPS/result.ref
diff --git a/tests/01_PW/008_PW_GTH/INPUT → tests/01_PW/015_PW_GTH/INPUT b/tests/01_PW/008_PW_GTH/INPUT → tests/01_PW/015_PW_GTH/INPUT
diff --git a/tests/01_PW/018_PW_UPF201_UPF100/KPT → tests/01_PW/015_PW_GTH/KPT b/tests/01_PW/018_PW_UPF201_UPF100/KPT → tests/01_PW/015_PW_GTH/KPT
diff --git a/tests/01_PW/008_PW_GTH/README → tests/01_PW/015_PW_GTH/README b/tests/01_PW/008_PW_GTH/README → tests/01_PW/015_PW_GTH/README
diff --git a/tests/01_PW/008_PW_GTH/STRU → tests/01_PW/015_PW_GTH/STRU b/tests/01_PW/008_PW_GTH/STRU → tests/01_PW/015_PW_GTH/STRU
diff --git a/tests/01_PW/008_PW_GTH/result.ref → tests/01_PW/015_PW_GTH/result.ref b/tests/01_PW/008_PW_GTH/result.ref → tests/01_PW/015_PW_GTH/result.ref
diff --git a/tests/01_PW/015_PW_UPF201_Al/INPUT b/tests/01_PW/015_PW_UPF201_Al/INPUT
diff --git a/tests/01_PW/015_PW_UPF201_Al/README b/tests/01_PW/015_PW_UPF201_Al/README
diff --git a/tests/01_PW/015_PW_UPF201_Al/STRU b/tests/01_PW/015_PW_UPF201_Al/STRU
diff --git a/tests/01_PW/015_PW_UPF201_Al/result.ref b/tests/01_PW/015_PW_UPF201_Al/result.ref
diff --git a/tests/01_PW/006_PW_BLPS/INPUT → tests/01_PW/016_PW_BLPS/INPUT b/tests/01_PW/006_PW_BLPS/INPUT → tests/01_PW/016_PW_BLPS/INPUT
diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/KPT → tests/01_PW/016_PW_BLPS/KPT b/tests/01_PW/019_PW_UPF201_USPP_Fe/KPT → tests/01_PW/016_PW_BLPS/KPT
diff --git a/tests/01_PW/006_PW_BLPS/README → tests/01_PW/016_PW_BLPS/README b/tests/01_PW/006_PW_BLPS/README → tests/01_PW/016_PW_BLPS/README
diff --git a/tests/01_PW/006_PW_BLPS/STRU → tests/01_PW/016_PW_BLPS/STRU b/tests/01_PW/006_PW_BLPS/STRU → tests/01_PW/016_PW_BLPS/STRU
diff --git a/tests/01_PW/006_PW_BLPS/result.ref → tests/01_PW/016_PW_BLPS/result.ref b/tests/01_PW/006_PW_BLPS/result.ref → tests/01_PW/016_PW_BLPS/result.ref
diff --git a/tests/01_PW/009_PW_LPS6/INPUT → tests/01_PW/017_PW_LPS6/INPUT b/tests/01_PW/009_PW_LPS6/INPUT → tests/01_PW/017_PW_LPS6/INPUT
diff --git a/tests/01_PW/005_PW_15_lowz/KPT → tests/01_PW/017_PW_LPS6/KPT b/tests/01_PW/005_PW_15_lowz/KPT → tests/01_PW/017_PW_LPS6/KPT
diff --git a/tests/01_PW/009_PW_LPS6/README → tests/01_PW/017_PW_LPS6/README b/tests/01_PW/009_PW_LPS6/README → tests/01_PW/017_PW_LPS6/README
diff --git a/tests/01_PW/009_PW_LPS6/STRU → tests/01_PW/017_PW_LPS6/STRU b/tests/01_PW/009_PW_LPS6/STRU → tests/01_PW/017_PW_LPS6/STRU
diff --git a/tests/01_PW/009_PW_LPS6/result.ref → tests/01_PW/017_PW_LPS6/result.ref b/tests/01_PW/009_PW_LPS6/result.ref → tests/01_PW/017_PW_LPS6/result.ref
diff --git a/tests/01_PW/010_PW_LPS8/INPUT → tests/01_PW/018_PW_LPS8/INPUT b/tests/01_PW/010_PW_LPS8/INPUT → tests/01_PW/018_PW_LPS8/INPUT
diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/KPT → tests/01_PW/018_PW_LPS8/KPT b/tests/01_PW/021_PW_UPF201_USPP_NCPP/KPT → tests/01_PW/018_PW_LPS8/KPT
diff --git a/tests/01_PW/010_PW_LPS8/README → tests/01_PW/018_PW_LPS8/README b/tests/01_PW/010_PW_LPS8/README → tests/01_PW/018_PW_LPS8/README
diff --git a/tests/01_PW/010_PW_LPS8/STRU → tests/01_PW/018_PW_LPS8/STRU b/tests/01_PW/010_PW_LPS8/STRU → tests/01_PW/018_PW_LPS8/STRU
diff --git a/tests/01_PW/010_PW_LPS8/result.ref → tests/01_PW/018_PW_LPS8/result.ref b/tests/01_PW/010_PW_LPS8/result.ref → tests/01_PW/018_PW_LPS8/result.ref
diff --git a/tests/01_PW/007_PW_Coulomb/INPUT → tests/01_PW/019_PW_Coulomb/INPUT b/tests/01_PW/007_PW_Coulomb/INPUT → tests/01_PW/019_PW_Coulomb/INPUT
diff --git a/tests/01_PW/007_PW_Coulomb/KPT → tests/01_PW/019_PW_Coulomb/KPT b/tests/01_PW/007_PW_Coulomb/KPT → tests/01_PW/019_PW_Coulomb/KPT
diff --git a/tests/01_PW/007_PW_Coulomb/README → tests/01_PW/019_PW_Coulomb/README b/tests/01_PW/007_PW_Coulomb/README → tests/01_PW/019_PW_Coulomb/README
diff --git a/tests/01_PW/007_PW_Coulomb/STRU → tests/01_PW/019_PW_Coulomb/STRU b/tests/01_PW/007_PW_Coulomb/STRU → tests/01_PW/019_PW_Coulomb/STRU
diff --git a/tests/01_PW/007_PW_Coulomb/result.ref → tests/01_PW/019_PW_Coulomb/result.ref b/tests/01_PW/007_PW_Coulomb/result.ref → tests/01_PW/019_PW_Coulomb/result.ref
diff --git a/tests/01_PW/096_PW_KPAR/INPUT → tests/01_PW/021_PW_KPAR/INPUT b/tests/01_PW/096_PW_KPAR/INPUT → tests/01_PW/021_PW_KPAR/INPUT
diff --git a/tests/01_PW/022_PW_DOJO/KPT → tests/01_PW/021_PW_KPAR/KPT b/tests/01_PW/022_PW_DOJO/KPT → tests/01_PW/021_PW_KPAR/KPT
diff --git a/tests/01_PW/096_PW_KPAR/README → tests/01_PW/021_PW_KPAR/README b/tests/01_PW/096_PW_KPAR/README → tests/01_PW/021_PW_KPAR/README
diff --git a/tests/01_PW/026_PW_CG/STRU → tests/01_PW/021_PW_KPAR/STRU b/tests/01_PW/026_PW_CG/STRU → tests/01_PW/021_PW_KPAR/STRU
diff --git a/tests/01_PW/096_PW_KPAR/result.ref → tests/01_PW/021_PW_KPAR/result.ref b/tests/01_PW/096_PW_KPAR/result.ref → tests/01_PW/021_PW_KPAR/result.ref
diff --git a/tests/01_PW/026_PW_CG/INPUT → tests/01_PW/022_PW_CG/INPUT b/tests/01_PW/026_PW_CG/INPUT → tests/01_PW/022_PW_CG/INPUT
diff --git a/tests/01_PW/009_PW_LPS6/KPT → tests/01_PW/022_PW_CG/KPT b/tests/01_PW/009_PW_LPS6/KPT → tests/01_PW/022_PW_CG/KPT
diff --git a/tests/01_PW/026_PW_CG/README → tests/01_PW/022_PW_CG/README b/tests/01_PW/026_PW_CG/README → tests/01_PW/022_PW_CG/README
diff --git a/tests/01_PW/096_PW_KPAR/STRU → tests/01_PW/022_PW_CG/STRU b/tests/01_PW/096_PW_KPAR/STRU → tests/01_PW/022_PW_CG/STRU
diff --git a/tests/01_PW/026_PW_CG/result.ref → tests/01_PW/022_PW_CG/result.ref b/tests/01_PW/026_PW_CG/result.ref → tests/01_PW/022_PW_CG/result.ref
diff --git a/tests/01_PW/022_PW_DOJO/INPUT b/tests/01_PW/022_PW_DOJO/INPUT
diff --git a/tests/01_PW/027_PW_PINT_RKS/INPUT b/tests/01_PW/027_PW_PINT_RKS/INPUT
@@ -1,22 +1,22 @@
 INPUT_PARAMETERS
 #Parameters	(General)
 suffix			autotest
-pseudo_dir              ../../../tests/PP_ORB
-orbital_dir                 ../../../tests/PP_ORB
+pseudo_dir      ../../../tests/PP_ORB
+orbital_dir     ../../../tests/PP_ORB
 pw_seed         1
 nbands			16
 #Parameters (Accuracy)
 ecutwfc			50
-scf_nmax			20
+scf_nmax		20
 
 basis_type		pw
 gamma_only		1
 
-init_wfc nao
+init_wfc        nao
 
 smearing_method		gauss
 smearing_sigma			0.01
 
 calculation		relax
-relax_nmax			50
-force_thr_ev		1.0e-3
+relax_nmax		50
+force_thr_ev	1.0e-3
diff --git a/tests/01_PW/035_PW_OU_CF_CS/INPUT b/tests/01_PW/035_PW_OU_CF_CS/INPUT
diff --git a/tests/01_PW/035_PW_OU_CF_CS/KPT b/tests/01_PW/035_PW_OU_CF_CS/KPT
diff --git a/tests/01_PW/035_PW_OU_CF_CS/README b/tests/01_PW/035_PW_OU_CF_CS/README
diff --git a/tests/01_PW/035_PW_OU_CF_CS/STRU b/tests/01_PW/035_PW_OU_CF_CS/STRU
diff --git a/tests/01_PW/035_PW_OU_CF_CS/check.out b/tests/01_PW/035_PW_OU_CF_CS/check.out
diff --git a/tests/01_PW/035_PW_OU_CF_CS/result.ref b/tests/01_PW/035_PW_OU_CF_CS/result.ref
diff --git a/tests/01_PW/097_PW_kspace/INPUT → tests/01_PW/096_PW_kspace/INPUT b/tests/01_PW/097_PW_kspace/INPUT → tests/01_PW/096_PW_kspace/INPUT
diff --git a/tests/01_PW/097_PW_kspace/README → tests/01_PW/096_PW_kspace/README b/tests/01_PW/097_PW_kspace/README → tests/01_PW/096_PW_kspace/README
diff --git a/tests/01_PW/097_PW_kspace/STRU → tests/01_PW/096_PW_kspace/STRU b/tests/01_PW/097_PW_kspace/STRU → tests/01_PW/096_PW_kspace/STRU
diff --git a/tests/01_PW/097_PW_kspace/result.ref → tests/01_PW/096_PW_kspace/result.ref b/tests/01_PW/097_PW_kspace/result.ref → tests/01_PW/096_PW_kspace/result.ref
diff --git a/tests/01_PW/098_PW_kspace3/INPUT → tests/01_PW/097_PW_kspace3/INPUT b/tests/01_PW/098_PW_kspace3/INPUT → tests/01_PW/097_PW_kspace3/INPUT
diff --git a/tests/01_PW/098_PW_kspace3/README → tests/01_PW/097_PW_kspace3/README b/tests/01_PW/098_PW_kspace3/README → tests/01_PW/097_PW_kspace3/README
diff --git a/tests/01_PW/098_PW_kspace3/STRU → tests/01_PW/097_PW_kspace3/STRU b/tests/01_PW/098_PW_kspace3/STRU → tests/01_PW/097_PW_kspace3/STRU
diff --git a/tests/01_PW/098_PW_kspace3/result.ref → tests/01_PW/097_PW_kspace3/result.ref b/tests/01_PW/098_PW_kspace3/result.ref → tests/01_PW/097_PW_kspace3/result.ref
diff --git a/tests/01_PW/100_PW_0TYPE/INPUT → tests/01_PW/098_PW_0TYPE/INPUT b/tests/01_PW/100_PW_0TYPE/INPUT → tests/01_PW/098_PW_0TYPE/INPUT
diff --git a/tests/01_PW/096_PW_KPAR/KPT → tests/01_PW/098_PW_0TYPE/KPT b/tests/01_PW/096_PW_KPAR/KPT → tests/01_PW/098_PW_0TYPE/KPT
diff --git a/tests/01_PW/100_PW_0TYPE/README → tests/01_PW/098_PW_0TYPE/README b/tests/01_PW/100_PW_0TYPE/README → tests/01_PW/098_PW_0TYPE/README
diff --git a/tests/01_PW/100_PW_0TYPE/STRU → tests/01_PW/098_PW_0TYPE/STRU b/tests/01_PW/100_PW_0TYPE/STRU → tests/01_PW/098_PW_0TYPE/STRU
diff --git a/tests/01_PW/100_PW_0TYPE/result.ref → tests/01_PW/098_PW_0TYPE/result.ref b/tests/01_PW/100_PW_0TYPE/result.ref → tests/01_PW/098_PW_0TYPE/result.ref
diff --git a/tests/01_PW/001_PW_15_ONCV/INPUT → tests/01_PW/100_PW_LDOS/INPUT b/tests/01_PW/001_PW_15_ONCV/INPUT → tests/01_PW/100_PW_LDOS/INPUT
diff --git a/tests/01_PW/017_PW_UPF201_Eu/KPT → tests/01_PW/100_PW_LDOS/KPT b/tests/01_PW/017_PW_UPF201_Eu/KPT → tests/01_PW/100_PW_LDOS/KPT
diff --git a/tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref → tests/01_PW/100_PW_LDOS/LDOS.cube.ref b/tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref → tests/01_PW/100_PW_LDOS/LDOS.cube.ref
diff --git a/tests/01_PW/001_PW_15_ONCV/README → tests/01_PW/100_PW_LDOS/README b/tests/01_PW/001_PW_15_ONCV/README → tests/01_PW/100_PW_LDOS/README
diff --git a/tests/01_PW/001_PW_15_ONCV/STRU → tests/01_PW/100_PW_LDOS/STRU b/tests/01_PW/001_PW_15_ONCV/STRU → tests/01_PW/100_PW_LDOS/STRU
diff --git a/tests/01_PW/001_PW_15_ONCV/result.ref → tests/01_PW/100_PW_LDOS/result.ref b/tests/01_PW/001_PW_15_ONCV/result.ref → tests/01_PW/100_PW_LDOS/result.ref
diff --git a/tests/01_PW/005_PW_15_lowz/INPUT → tests/01_PW/110_PW_ONCV_skip/INPUT b/tests/01_PW/005_PW_15_lowz/INPUT → tests/01_PW/110_PW_ONCV_skip/INPUT
@@ -26,9 +26,9 @@ mixing_type		broyden
 mixing_beta		0.7
 mixing_gg0      0.0
 
-nx                      24
-ny                      24
-nz                      3
+nx              24
+ny              24
+nz              3
 pw_seed                 1
 
 test_skip_ewald         1
diff --git a/tests/01_PW/026_PW_CG/KPT → tests/01_PW/110_PW_ONCV_skip/KPT b/tests/01_PW/026_PW_CG/KPT → tests/01_PW/110_PW_ONCV_skip/KPT
diff --git a/tests/01_PW/005_PW_15_lowz/README → tests/01_PW/110_PW_ONCV_skip/README b/tests/01_PW/005_PW_15_lowz/README → tests/01_PW/110_PW_ONCV_skip/README
diff --git a/tests/01_PW/005_PW_15_lowz/STRU → tests/01_PW/110_PW_ONCV_skip/STRU b/tests/01_PW/005_PW_15_lowz/STRU → tests/01_PW/110_PW_ONCV_skip/STRU
diff --git a/tests/01_PW/005_PW_15_lowz/result.ref → tests/01_PW/110_PW_ONCV_skip/result.ref b/tests/01_PW/005_PW_15_lowz/result.ref → tests/01_PW/110_PW_ONCV_skip/result.ref
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test upf100 pseudopotential for Al with 3 electrons, symmetry=on