Stabilize SE h2o_vib test numerically

cp2k · Sep 13, 2019 · 509d6eb · 509d6eb
1 parent 43f50e2
commit 509d6eb
Showing 1 changed file with 27 additions and 12 deletions.
diff --git a/tests/SE/regtest/h2o_vib.inp b/tests/SE/regtest/h2o_vib.inp
@@ -4,37 +4,52 @@
     &QS
       METHOD AM1
       &SE
-      &END
+      &END SE
     &END QS
     &SCF
       SCF_GUESS MOPAC
+      &OT
+        PRECONDITIONER FULL_SINGLE_INVERSE
+        MINIMIZER DIIS
+      &END OT
+      &OUTER_SCF
+        MAX_SCF 20
+        EPS_SCF 1.0E-9
+      &END OUTER_SCF
+      MAX_SCF 20
+      EPS_SCF 1.0E-9
     &END SCF
     &PRINT
       &MOMENTS ON
-         PERIODIC .FALSE.
-         REFERENCE COM
-      &END
-    &END
+        PERIODIC .FALSE.
+        REFERENCE COM
+      &END MOMENTS
+    &END PRINT
   &END DFT
   &SUBSYS
     &CELL
       ABC 20.0 20.0 20.0
       PERIODIC NONE
     &END CELL
     &COORD
-          O                   .00000000     .00000000     .00000000
-          H                  1.05000000     .00000000     .00000000
-          H                  -.26289900    1.01655502     .00000000
+      O      .00000000     .00000000     .00000000
+      H     1.05000000     .00000000     .00000000
+      H     -.26289900    1.01655502     .00000000
     &END COORD
+    &TOPOLOGY
+     &CENTER_COORDINATES
+     &END CENTER_COORDINATES
+    &END TOPOLOGY
   &END SUBSYS
 &END FORCE_EVAL
+
 &GLOBAL
-  PROJECT h2o
+  PROJECT h2o_vib
   RUN_TYPE VIBRATIONAL_ANALYSIS
 &END GLOBAL
+
 &VIBRATIONAL_ANALYSIS
  INTENSITIES .TRUE.
-  NPROC_REP 1
+ NPROC_REP 1
  DX 0.001
-&END
-
+&END VIBRATIONAL_ANALYSIS