Test: add force and stress test for noncollinear-spin and soc

dyzheng · dyzheng · commit 92e8f581dbb7 · 2024-10-31T06:59:52.000Z
diff --git a/tests/integrate/104_PW_NC_magnetic/INPUT b/tests/integrate/104_PW_NC_magnetic/INPUT
@@ -4,10 +4,9 @@ suffix    autotest
 #nbands   40
 
 calculation   scf
-nspin         2
-ecutwfc       15
-scf_thr           1.0e-8
-scf_nmax         200
+ecutwfc       20
+scf_thr           1.0e-6
+scf_nmax         50
 out_chg    0
 
 #init_chg    file
@@ -16,14 +15,17 @@ out_chg    0
 #out_band     1
 noncolin	1
 smearing_method    gaussian
-smearing_sigma       0.07
+smearing_sigma       0.02
 
 mixing_type    broyden 
-mixing_beta    0.5
+mixing_beta    0.2
 mixing_ndim 10
 
-ks_solver     cg
+ks_solver     dav_subspace
+pw_diag_ndim  2
 basis_type    pw
-symmetry      1
+symmetry      0
+cal_force     1
+cal_stress    1
 pseudo_dir	../../PP_ORB
 orbital_dir	../../PP_ORB
diff --git a/tests/integrate/104_PW_NC_magnetic/KPT b/tests/integrate/104_PW_NC_magnetic/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-1 1 1  0 0 0
+2 2 2  0 0 0
diff --git a/tests/integrate/104_PW_NC_magnetic/STRU b/tests/integrate/104_PW_NC_magnetic/STRU
@@ -18,5 +18,5 @@ Fe
 1.0
 2
 0.00 0.00 0.00 1 1 1 angle1 90 angle2 0 
-0.50 0.50 0.50 1 1 1 angle1 90 angle2 180
+0.51 0.52 0.53 1 1 1 angle1 90 angle2 0
 
diff --git a/tests/integrate/104_PW_NC_magnetic/jd b/tests/integrate/104_PW_NC_magnetic/jd
@@ -0,0 +1 @@
+Test noncolliner-spin calculation for FM-Fe2 , test force and stress for k-222
diff --git a/tests/integrate/104_PW_NC_magnetic/result.ref b/tests/integrate/104_PW_NC_magnetic/result.ref
@@ -1,6 +1,5 @@
-etotref -5866.197307043378
-etotperatomref -2933.0986535217
-pointgroupref O_h
-spacegroupref O_h
-nksibzref 1
-totaltimeref 2.23
+etotref -6156.9375288905130219
+etotperatomref -3078.4687644453
+totalforceref 2.221910
+totalstressref 76009.325784
+totaltimeref 3.03
diff --git a/tests/integrate/140_PW_15_SO/INPUT b/tests/integrate/140_PW_15_SO/INPUT
@@ -25,12 +25,16 @@ ecutwfc             20
 scf_thr                 1e-6
 scf_nmax               100
 
+cal_force           1
+cal_stress          1
+
 #cal_stress             1
 #noncolin           1
 lspinorb            1
 
 basis_type          pw
-ks_solver           dav
+ks_solver           dav_subspace
+pw_diag_ndim        2
 chg_extrap       second-order
 out_dm              0
 pw_diag_thr                0.00001
diff --git a/tests/integrate/140_PW_15_SO/KPT b/tests/integrate/140_PW_15_SO/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-1 1 1 0 0 0
+2 1 1 0 0 0
diff --git a/tests/integrate/140_PW_15_SO/result.ref b/tests/integrate/140_PW_15_SO/result.ref
@@ -1,3 +1,5 @@
-etotref -1668.616833271131
-etotperatomref -834.3084166356
-totaltimeref 5.15
+etotref -1678.3650981686614614
+etotperatomref -839.1825490843
+totalforceref 1.739332
+totalstressref 34372.194072
+totaltimeref 0.99

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`		`-1 1 1 0 0 0`
	`4`	`+2 2 2 0 0 0`
Original file line number	Diff line number	Diff line change
`@@ -18,5 +18,5 @@ Fe`
`18`	`18`	`1.0`
`19`	`19`	`2`
`20`	`20`	`0.00 0.00 0.00 1 1 1 angle1 90 angle2 0`
`21`		`-0.50 0.50 0.50 1 1 1 angle1 90 angle2 180`
	`21`	`+0.51 0.52 0.53 1 1 1 angle1 90 angle2 0`
`22`	`22`
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+Test noncolliner-spin calculation for FM-Fe2 , test force and stress for k-222`