update 204_NO_KP_NC, change scf_thr to 1.0e-7

mohanchen · mohanchen · commit 496f31162079 · 2025-04-12T23:49:04.000+08:00
diff --git a/tests/integrate/204_NO_KP_NC/INPUT b/tests/integrate/204_NO_KP_NC/INPUT
@@ -1,30 +1,30 @@
 INPUT_PARAMETERS
 #Parameters (1.General)
-suffix			autotest
-calculation     scf
+suffix			 autotest
+calculation      scf
 
-symmetry		0
-pseudo_dir	../../PP_ORB
-orbital_dir	../../PP_ORB
-gamma_only      0
+symmetry		 0
+pseudo_dir	     ../../PP_ORB
+orbital_dir	     ../../PP_ORB
+gamma_only       0
 
 #Parameters (2.Iteration)
-ecutwfc			20
-scf_thr				1e-5
-scf_nmax			100
+ecutwfc			 15
+scf_thr			 1e-7
+scf_nmax		 50
 
-noncolin	1
+noncolin	     1
 #Parameters (3.Basis)
-basis_type		lcao
+basis_type		 lcao
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma			0.02
+smearing_method	 gauss
+smearing_sigma	 0.02
 
 #Parameters (5.Mixing)
 mixing_type      broyden
 mixing_beta      0.7
 mixing_ndim      15
 mixing_gg0       1.0
 
-cal_force 1
+cal_force        1
diff --git a/tests/integrate/204_NO_KP_NC/KPT b/tests/integrate/204_NO_KP_NC/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-2 2 2 0 0 0
+1 2 1 0 0 0
diff --git a/tests/integrate/204_NO_KP_NC/jd b/tests/integrate/204_NO_KP_NC/jd
@@ -1 +1 @@
-non-collinear Fe Anti-ferromagnetic and lcao basis calculation
+Test non-collinear anti-ferromagnetic Fe in LCAO basis.
diff --git a/tests/integrate/204_NO_KP_NC/result.ref b/tests/integrate/204_NO_KP_NC/result.ref
@@ -1,4 +1,4 @@
-etotref -6436.214785807903
-etotperatomref -3218.1073929040
-totalforceref 0.000002
-totaltimeref 12.03
+etotref -6443.477978278994
+etotperatomref -3221.7389891395
+totalforceref 0.000000
+totaltimeref 10.59
diff --git a/tests/integrate/208_NO_KP_RE_MB/jd b/tests/integrate/208_NO_KP_RE_MB/jd
@@ -1 +1 @@
-test BFGS method with diamond Si, symmetry=on in lcao base set
+Test the BFGS method with diamond Si, symmetry=on in LCAO basis

Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,4 @@`
`1`	`1`	`K_POINTS`
`2`	`2`	`0`
`3`	`3`	`Gamma`
`4`		`-2 2 2 0 0 0`
	`4`	`+1 2 1 0 0 0`
Original file line number	Diff line number	Diff line change
`@@ -1 +1 @@`
`1`		`-non-collinear Fe Anti-ferromagnetic and lcao basis calculation`
	`1`	`+Test non-collinear anti-ferromagnetic Fe in LCAO basis.`
Original file line number	Diff line number	Diff line change
`@@ -1 +1 @@`
`1`		`-test BFGS method with diamond Si, symmetry=on in lcao base set`
	`1`	`+Test the BFGS method with diamond Si, symmetry=on in LCAO basis`