update 035 example

mohanchen · mohanchen · commit db9c00ecd161 · 2025-05-05T11:08:47.000+08:00
diff --git a/tests/01_PW/035_PW_OU_CF_CS/INPUT b/tests/01_PW/035_PW_OU_CF_CS/INPUT
@@ -1,33 +1,32 @@
 INPUT_PARAMETERS
 #Parameters	(General)
-suffix	            autotest
+suffix	    autotest
 pseudo_dir	../../PP_ORB
 
 gamma_only          0
 calculation         scf
 symmetry            1
-
-relax_nmax               1
+relax_nmax          1
 out_level           ie
 
-smearing_method            gaussian
-smearing_sigma               0.02
+smearing_method     gaussian
+smearing_sigma      0.02
 
 #Parameters (3.PW)
 ecutwfc             20
-scf_thr                 1e-8
-scf_nmax               100
+scf_thr             1e-8
+scf_nmax            100
 
 #Parameters (LCAO)
 basis_type          pw
 ks_solver           cg 
-chg_extrap       second-order
+chg_extrap          second-order
 out_dm              0
-pw_diag_thr                0.00001
+pw_diag_thr         0.00001
 
-cal_force               1
+cal_force           1
 #test_force         1
-cal_stress              1
+cal_stress          1
 #test_stress        1
 
 mixing_type         broyden
diff --git a/tests/01_PW/035_PW_OU_CF_CS/KPT b/tests/01_PW/035_PW_OU_CF_CS/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-2 2 2  0 0 0
+1 1 2  0 0 0
diff --git a/tests/01_PW/035_PW_OU_CF_CS/result.ref b/tests/01_PW/035_PW_OU_CF_CS/result.ref
@@ -1,8 +1,8 @@
-etotref -1687.3372941874322350
-etotperatomref -843.6686470937
-totalforceref 4.989240
-totalstressref 34076.373392
+etotref -1680.0151326092488944
+etotperatomref -840.0075663046
+totalforceref 6.339530
+totalstressref 34233.113994
 pointgroupref C_1
 spacegroupref C_1
-nksibzref 8
-totaltimeref 4.71
+nksibzref 2
+totaltimeref 0.78

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 1 2 0 0 0`