Changes in tests/regression/Domain/5/post/test.conf [8048a4:274d45]

File:

• tests/regression/Domain/5/post/test.conf (modified) (4 diffs)

tests/regression/Domain/5/post/test.conf

@@ -35 +35 @@
 RelEpsTotalE    1e-07   # relative change in total energy
 RelEpsKineticE  1e-05   # relative change in kinetic energy
-MaxMinStopStep  0       # check every ..th steps
+MaxMinStopStep  10      # check every ..th steps
 MaxMinGapStopStep       1       # check every ..th steps
 
@@ -42 +42 @@
 InitRelEpsTotalE        1e-05   # relative change in total energy
 InitRelEpsKineticE      0.0001  # relative change in kinetic energy
-InitMaxMinStopStep      0       # check every ..th steps
+InitMaxMinStopStep      10      # check every ..th steps
 InitMaxMinGapStopStep   1       # check every ..th steps
 
@@ -55 +55 @@
 RiemannTensor   0       # (Use metric)
 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
-PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
+MaxPsiDouble    10      # here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp      10      # here: specifying maximum number of SpinUp-states
+PsiMaxNoDown    10      # here: specifying maximum number of SpinDown-states
 AddPsis         0       # Additional unoccupied Psis for bandgap determination
 
@@ -71 +71 @@
 Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type2_1     4.891042973     3.275186040     3.182297433     0 # molecule nr 0
-Ion_Type2_2     4.266392982     4.158586027     3.182297433     0 # molecule nr 1
-Ion_Type2_3     3.641792991     3.275186040     3.182297433     0 # molecule nr 2
-Ion_Type1_1     4.891042973     2.645886050     2.381297445     0 # molecule nr 3
-Ion_Type1_2     4.891042973     2.645886050     3.983297422     0 # molecule nr 4
-Ion_Type1_3     5.336019804     3.904536878     3.182297433     0 # molecule nr 5
-Ion_Type1_4     4.266392982     4.787886018     2.381297445     0 # molecule nr 6
-Ion_Type1_5     4.266392982     4.787886018     3.983297422     0 # molecule nr 7
-Ion_Type1_6     3.196816159     3.904536877     3.182297433     0 # molecule nr 8
-Ion_Type1_7     3.641792991     2.645886050     2.381297445     0 # molecule nr 9
-Ion_Type1_8     3.641792991     2.645886050     3.983297422     0 # molecule nr 10
+Ion_Type1_1     4.891042973     2.645886050     2.381297445     0 # molecule nr 0
+Ion_Type1_2     4.891042973     2.645886050     3.983297422     0 # molecule nr 1
+Ion_Type1_3     5.336019804     3.904536878     3.182297433     0 # molecule nr 2
+Ion_Type1_4     4.266392982     4.787886018     2.381297445     0 # molecule nr 3
+Ion_Type1_5     4.266392982     4.787886018     3.983297422     0 # molecule nr 4
+Ion_Type1_6     3.196816159     3.904536877     3.182297433     0 # molecule nr 5
+Ion_Type1_7     3.641792991     2.645886050     2.381297445     0 # molecule nr 6
+Ion_Type1_8     3.641792991     2.645886050     3.983297422     0 # molecule nr 7
+Ion_Type2_1     4.891042973     3.275186040     3.182297433     0 # molecule nr 8
+Ion_Type2_2     4.266392982     4.158586027     3.182297433     0 # molecule nr 9
+Ion_Type2_3     3.641792991     3.275186040     3.182297433     0 # molecule nr 10