Refactor

Flying-dragon-boxing · Flying-dragon-boxing · commit e046090fe7e3 · 2025-09-15T15:22:51.000+08:00
diff --git a/examples/02_scf/pw_Si2/INPUT b/examples/02_scf/pw_Si2/INPUT
@@ -1,16 +1,16 @@
 INPUT_PARAMETERS
 #Parameters  (General)
 pseudo_dir      ../../../tests/PP_ORB	
-symmetry        -1
+symmetry        1	
 #Parameters  (Accuracy)
 basis_type      pw
 ecutwfc         60  ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
 scf_thr         1e-7
 scf_nmax        100
 device          cpu
-ks_solver       cg
+ks_solver       dav_subspace
 precision       double
-dft_functional  HSE
+
 
 ### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
 ###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
diff --git a/examples/02_scf/pw_Si2/KPT b/examples/02_scf/pw_Si2/KPT
@@ -1,7 +1,7 @@
 K_POINTS
 0
 Gamma
-3 3 3 0 0 0
+4 4 4 0 0 0
 ### If you are running an energy calculation, please make sure your final energy is
 ### converged with respect to the k-point settings, unless you set a loose k-point
 ### mesh on purpose.

Original file line number	Diff line number	Diff line change
`@@ -1,7 +1,7 @@`
`1`	`1`	`K_POINTS`
`2`	`2`	`0`
`3`	`3`	`Gamma`
`4`		`-3 3 3 0 0 0`
	`4`	`+4 4 4 0 0 0`
`5`	`5`	`### If you are running an energy calculation, please make sure your final energy is`
`6`	`6`	`### converged with respect to the k-point settings, unless you set a loose k-point`
`7`	`7`	`### mesh on purpose.`