test for stop MD if SCF does not converge

tests/QS/regtest-ot-1/H2O-OT-6.inp

@@ -0,0 +1,58 @@
+#CPQA DEPENDS H2O.inp
+
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME BASIS_SET
+    POTENTIAL_FILE_NAME POTENTIAL
+    RESTART_FILE_NAME H2O_OT-RESTART.wfn
+    &MGRID
+      CUTOFF 200
+    &END MGRID
+    &QS
+      EPS_DEFAULT 1.0E-8
+    &END QS
+    &SCF
+      EPS_SCF 1.0E-4
+      SCF_GUESS ATOMIC
+      &OT ON
+      &END OT
+      NOTCONV_STOPALL  
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL Pade
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 4.0 4.0 4.0
+    &END CELL
+    &COORD
+    O   0.000000    0.000000   -0.065587
+    H   0.000000   -0.757136    0.520545
+    H   0.000000    0.757136    0.520545
+    &END COORD
+    &KIND H
+      BASIS_SET DZVP-GTH-PADE
+      POTENTIAL GTH-PADE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET DZVP-GTH-PADE
+      POTENTIAL GTH-PADE-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT H2O_OT-6
+  RUN_TYPE MD
+  PRINT_LEVEL LOW
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 5
+    TIMESTEP 0.1
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION

tests/QS/regtest-ot-1/TEST_FILES

@@ -15,6 +15,8 @@ H2O-OT-3.inp                                           1      7e-14            -
 H2O-OT-4.inp                                           1      1e-13             -17.13983663781175
 # restart, state selective
 H2O-OT-5.inp                                           1      5e-14             -17.14028119979584
+# SCF not converged
+H2O-OT-6.inp                                           1      8e-13             -17.14023441029536
 # LSD
 H2-1.inp                                               1      4e-13           -0.81434928939885998
 H2-2.inp                                               1      8e-13           -0.80551808334119002