add 304_NO_GO_AF_atommag case for testing initial atomic magnetization

dyzheng · dyzheng · commit 7791c4f2b7bf · 2022-04-05T22:34:27.000+08:00
diff --git a/tests/integrate/304_NO_GO_AF/jd b/tests/integrate/304_NO_GO_AF/jd
@@ -0,0 +1 @@
+test for initial magnetization from elements, anti-ferromagnetic Fe2, LCAO
diff --git a/tests/integrate/304_NO_GO_AF_atommag/INPUT b/tests/integrate/304_NO_GO_AF_atommag/INPUT
@@ -0,0 +1,34 @@
+INPUT_PARAMETERS
+suffix         autotest
+ntype          2
+#nbands   40 
+
+calculation    scf
+ecutwfc        20
+scf_thr            1.0e-8
+scf_nmax          50
+out_chg     0
+
+#init_chg    file
+#out_dos    1
+#dos_sigma    0.05
+#out_band    1
+
+smearing_method       gaussian
+smearing_sigma          0.02
+
+#cal_force     1
+#force_thr_ev    0.01
+#relax_method    cg
+#relax_bfgs_init    0.5
+
+mixing_type    pulay
+mixing_beta    0.4
+
+
+ks_solver     genelpa
+basis_type    lcao
+gamma_only    1
+symmetry      0
+nspin         2
+
diff --git a/tests/integrate/304_NO_GO_AF_atommag/KPT b/tests/integrate/304_NO_GO_AF_atommag/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/304_NO_GO_AF_atommag/STRU b/tests/integrate/304_NO_GO_AF_atommag/STRU
@@ -0,0 +1,29 @@
+ATOMIC_SPECIES
+Fe1 1.000 ../tools/PP_ORB/Fe_ONCV_PBE-1.0.upf
+Fe2 1.000 ../tools/PP_ORB/Fe_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+../tools/PP_ORB/Fe_gga_9au_100Ry_4s2p2d1f.orb
+../tools/PP_ORB/Fe_gga_9au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+15
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe1
+0.0
+1
+0.00            0.00            0.00            1        1       1 mag 1.0
+
+Fe2
+0.0
+1
+0.50            0.50            0.50            1        1       1 mag -1.0
+
+
diff --git a/tests/integrate/304_NO_GO_AF_atommag/jd b/tests/integrate/304_NO_GO_AF_atommag/jd
@@ -0,0 +1 @@
+test for initial magnetization from atoms, anti-ferromagnetic Fe2, LCAO
diff --git a/tests/integrate/304_NO_GO_AF_atommag/result.ref b/tests/integrate/304_NO_GO_AF_atommag/result.ref
@@ -0,0 +1,3 @@
+etotref -6372.520190217967
+etotperatomref -3186.2600951090
+totaltimeref 12.081
diff --git a/tests/integrate/CASES b/tests/integrate/CASES
@@ -106,6 +106,7 @@
 301_NO_GO_DJ_Si
 #303_NO_GO_HP_15
 304_NO_GO_AF
+304_NO_GO_AF_atommag
 304_NO_GO_FM
 307_NO_GO_OH
 308_NO_GO_CF_RE

Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+test for initial magnetization from elements, anti-ferromagnetic Fe2, LCAO`
-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +1 1 1 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+test for initial magnetization from atoms, anti-ferromagnetic Fe2, LCAO`
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1,3 @@`
	`1`	`+etotref -6372.520190217967`
	`2`	`+etotperatomref -3186.2600951090`
	`3`	`+totaltimeref 12.081`