added mos2 example directory and pseudopotentials

ferroteam · Mar 21, 2018 · b4a7dbd · b4a7dbd
1 parent a42d436
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diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/PseudoAtomDat b/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/PseudoAtomDat
@@ -0,0 +1,14 @@
+8
+0 0 0 0
+1 0 0 1
+2 1 -1 2
+2 1 0 2
+2 1 1 2
+3 1 -1 3
+3 1 0 3
+3 1 1 3
+proj_l0.dat
+2
+proj_l1.dat
+2
+denom.dat
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/denom.dat b/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/denom.dat
@@ -0,0 +1,4 @@
+ 4.6391419614E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
+ 0.0000000000E+00 -2.3985817104E+00 0.0000000000E+00 0.0000000000E+00
+ 0.0000000000E+00 0.0000000000E+00 4.5456721154E+00 0.0000000000E+00
+ 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.28300475435E-01
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/locPot.dat b/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/locPot.dat
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/proj_l0.dat b/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/proj_l0.dat
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/proj_l1.dat b/data/electronicStructure/pseudoPotential/z16/oncv/pseudoAtomData/proj_l1.dat
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/density.inp b/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/density.inp
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/psi30.inp b/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/psi30.inp
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/psi31.inp b/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/psi31.inp
diff --git a/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/psi32.inp b/data/electronicStructure/pseudoPotential/z16/oncv/singleAtomData/psi32.inp
diff --git a/data/electronicStructure/pseudoPotential/z16/pseudoAtomData/PseudoAtomData b/data/electronicStructure/pseudoPotential/z16/pseudoAtomData/PseudoAtomData
@@ -0,0 +1,21 @@
+9
+0 0 0
+1 1 -1
+1 1 0
+1 1 1
+2 2 -2
+2 2 -1
+2 2 0
+2 2 1
+2 2 2
+psi_l0.dat
+psi_l1.dat
+psi_l2.dat
+locPot.dat
+3
+0 0
+1 1
+2 2
+pot_l0.dat
+pot_l1.dat
+pot_l2.dat