adding Ethane example file

examples/pspw/C2H6/C2H6.nw

@@ -0,0 +1,147 @@
+title C2H6
+
+start C2H6
+
+memory global 56 mb stack 36 mb heap 20 mb
+
+geometry units angstrom
+  C            -0.705435         0.001116         0.298576
+  C             0.705463        -0.001099        -0.298580
+  H            -0.728379        -0.139506         1.398022
+  H            -1.218848         0.974247         0.086445
+  H            -1.329577        -0.780345        -0.142254
+  H             0.728379         0.139558        -1.398024
+  H             1.218776        -0.974284        -0.086479
+  H             1.329621         0.780314         0.142295
+end
+
+
+PSPW 
+   PSP_GENERATOR
+      pseudopotential_filename: C.psp
+      element: C
+      charge: 6.0
+      mass_number: 12.0
+      solver_type: pauli
+      pseudopotential_type: hamann
+      exchange_type: dirac
+      correlation_type: vosko
+      atomic_filling: 1 2
+        1 s 2.0
+        2 s 2.0
+        2 p 2.0
+      cutoff: 3
+         s 0.8
+         p 0.85
+         d 0.85
+   END
+   PSP_GENERATOR
+      pseudopotential_filename: H.psp
+      element: H
+      charge: 1.0
+      mass_number: 1.0
+      solver_type: pauli
+      pseudopotential_type: hamann
+      exchange_type: dirac
+      correlation_type: vosko
+      atomic_filling: 0 1
+        1 s 1.0
+      cutoff: 2
+         s 0.8
+         p 0.8
+   END
+END
+
+END
+
+PSPW
+   SIMULATION_CELL
+      cell_name: small
+      boundry_conditions: periodic
+      lattice_vectors:
+         38.0  0.0  0.0 
+          0.0 38.0  0.0 
+          0.0  0.0 38.0 
+      ngrid: 32 32 32
+   END
+END
+
+PSPW
+   PSP_FORMATTER
+      cell_name: small
+      psp_filename: C.psp
+      formatted_filename: C.vpp
+   END
+END
+task psp_formatter pspw
+
+PSPW
+   PSP_FORMATTER
+      cell_name: small
+      psp_filename: H.psp
+      formatted_filename: H.vpp
+   END
+END
+task psp_formatter pspw
+
+PSPW
+   WAVEFUNCTION_INITIALIZER
+      restricted
+      up_filling: 12
+               0 0 0     0
+               1 0 0    -1
+               0 1 0    -1
+               0 0 1    -2
+               1 0 0    +1
+               0 1 0    +1
+               0 0 1    +1
+               1 1 0    -2
+               1 0 1    -1
+               0 1 1    -1
+               1 1 0    +1
+               1 0 1    +2
+      cell_name: small
+   END 
+END
+task wavefunction_initializer pspw
+PSPW
+   STEEPEST_DESCENT
+      cell_name: small
+      formatted_filename: C.vpp
+      formatted_filename: H.vpp
+      fake_mass: 400000.0d0
+      time_step: 51.8d0
+      loop: 10 100
+      tolerances: 1.0d-9 1.0d-9 1.0d-4
+   END
+END
+task steepest_descent pspw
+
+
+PSPW
+   CONJUGATE_GRADIENT
+      cell_name: small
+      formatted_filename: C.vpp
+      formatted_filename: H.vpp
+      loop: 5 10
+      tolerances: 1.0d-9 1.0d-9 1.0d-4
+   END 
+END
+task pspw conjugate_gradient
+driver
+   xyz C2H6.xyz
+end
+task cg_pspw optimize
+task cg_pspw freq
+
+PSPW
+   STEEPEST_DESCENT
+      cell_name: small
+      geometry_optimize
+      formatted_filename: C.vpp
+      formatted_filename: H.vpp
+      loop: 10 10
+      tolerances: 1.0d-9 1.0d-9 1.0d-4
+   END
+END
+task steepest_descent pspw