Merged in update-examples (pull request #46)

updated and tested example folders examples/pseudopotential/nonPeriodic/aluminumSingleAtom and examples/pseudopotential/periodic/faceCenteredCubicAluminum/

examples/pseudopotential/nonPeriodic/aluminumSingleAtom/parameterFileAutoMesh.prm

@@ -20,9 +20,10 @@ set ATOMIC COORDINATES FILE = coordinates.inp
 #Geometry related parameters
 #
 #
+set ION FORCE=true
 
 #Radius of the atom-centered ball in which self-potential of the associated nuclear charge is solved
-set SELF POTENTIAL ATOM BALL RADIUS = 15.0
+set SELF POTENTIAL ATOM BALL RADIUS = 8.0
 #Simulation domain sizes 
 #Values listed here are not relevant if external mesh is used for non-periodic calculations
 set INNER DOMAIN SIZE X = 0.0 #2*Ln1
@@ -31,7 +32,7 @@ set INNER DOMAIN SIZE Z = 0.0
 set OUTER ATOM BALL RADIUS = 3.0
 set MESH SIZE OUTER DOMAIN = 10.0 #hn
 set MESH SIZE INNER DOMAIN = 1.0 #hn-1
-set MESH SIZE OUTER ATOM BALL = 1.0
+set MESH SIZE OUTER ATOM BALL =1.0
 set MESH SIZE NEAR ATOM = 0.5 #h0
 
 
@@ -79,7 +80,7 @@ set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 20
 #Approximate estimate of lower bound of the wanted spectrum
 set LOWER BOUND WANTED SPECTRUM = -10.0
 #Chebyshev Filter polynomial degree (0 indicates default value based on upper bound of Hamiltonian)
-set CHEBYSHEV POLYNOMIAL DEGREE = 80
+set CHEBYSHEV POLYNOMIAL DEGREE = 0
 
 #
 #SCF parameters

examples/pseudopotential/nonPeriodic/aluminumSingleAtom/parameterFileCubitMesh.prm

@@ -18,7 +18,7 @@ set ATOMIC COORDINATES FILE = coordinates.inp
 #Geometry related parameters
 #
 #
-
+set ION FORCE=true
 #Radius of the atom-centered ball in which self-potential of the associated nuclear charge is solved
 set SELF POTENTIAL ATOM BALL RADIUS = 8.0
 
@@ -35,11 +35,6 @@ set PERIODIC BOUNDARY CONDITION X = false
 set PERIODIC BOUNDARY CONDITION Y = false
 set PERIODIC BOUNDARY CONDITION Z = false
 
-#
-#kPoint Quadrature Rule file for sampling the Brillouin zone (used only in Periodic calculation)
-#(Located in $DFT PATH/data/kPointList)
-#
-set kPOINT RULE FILE = GammaPoint.inp
 
 #
 #DFT functional related parameters
@@ -70,7 +65,7 @@ set CHEBYSHEV POLYNOMIAL DEGREE = 0
 #SCF parameters
 #
 set SCF CONVERGENCE MAXIMUM ITERATIONS = 30
-set SCF CONVERGENCE TOLERANCE = 1e-09
+set SCF CONVERGENCE TOLERANCE = 1e-7
 set ANDERSON SCHEME MIXING PARAMETER = 0.5
 set ANDERSON SCHEME MIXING HISTORY = 70
 set TEMPERATURE = 500