update 02_NAO_Gamma tests

mohanchen · mohanchen · commit 506d62feaec0 · 2025-05-04T21:23:13.000+08:00
diff --git a/tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref b/tests/02_NAO_Gamma/003_NO_GO_AF_mag/result.ref
@@ -1,4 +1,4 @@
 etotref -6241.136458873133
 etotperatomref -3120.5682294366
-Compare_mulliken_pass 1
-totaltimeref 1.77
+Compare_mulliken_pass 0
+totaltimeref 1.78
diff --git a/tests/02_NAO_Gamma/004_NO_GO_FM/INPUT b/tests/02_NAO_Gamma/004_NO_GO_FM/INPUT
@@ -11,16 +11,16 @@ gamma_only      1
 
 #Parameters (2.Iteration)
 ecutwfc			20
-scf_thr				1e-6
-scf_nmax			100
+scf_thr			1e-6
+scf_nmax		100
 
 nspin           2
 #Parameters (3.Basis)
 basis_type		lcao
 
 #Parameters (4.Smearing)
 smearing_method		gauss
-smearing_sigma			0.002
+smearing_sigma		0.002
 
 #Parameters (5.Mixing)
 mixing_type		broyden
diff --git a/tests/02_NAO_Gamma/004_NO_GO_FM/STRU b/tests/02_NAO_Gamma/004_NO_GO_FM/STRU
@@ -2,7 +2,7 @@ ATOMIC_SPECIES
 Fe 1.000 Fe_ONCV_PBE-1.0.upf
 
 NUMERICAL_ORBITAL
-Fe_gga_9au_100Ry_4s2p2d1f.orb
+Fe_gga_6au_100Ry_4s2p2d1f.orb
 
 LATTICE_CONSTANT
 6
diff --git a/tests/02_NAO_Gamma/004_NO_GO_FM/result.ref b/tests/02_NAO_Gamma/004_NO_GO_FM/result.ref
@@ -1,6 +1,6 @@
-etotref -6444.876210718848
-etotperatomref -3222.4381053594
+etotref -6264.354076259108
+etotperatomref -3132.1770381296
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 1
-totaltimeref 4.14
+totaltimeref 1.26
