...EJB

ebylaska · Jan 21, 2025 · b5695b8 · b5695b8
1 parent b33364c
commit b5695b8
Showing 1 changed file with 34 additions and 0 deletions.
diff --git a/QA/PYNTA/c4.nw b/QA/PYNTA/c4.nw
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+echo
+
+title "pwdft"
+
+#permanent_dir ./perm
+#scratch_dir   ./perm
+
+start pwdft
+
+geometry units angstrom nocenter noautosym noautoz
+  system crystal units angstrom
+    lattice_vectors
+      3.5199999999999996e+00 0.0000000000000000e+00 0.0000000000000000e+00
+      0.0000000000000000e+00 3.5199999999999996e+00 0.0000000000000000e+00
+      0.0000000000000000e+00 0.0000000000000000e+00 3.5199999999999996e+00
+  end
+  Cu 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
+  Cu 0.0000000000000000e+00 5.0000000000000000e-01 5.0000000000000000e-01
+  Cu 5.0000000000000000e-01 0.0000000000000000e+00 5.0000000000000000e-01
+  Cu 5.0000000000000000e-01 5.0000000000000000e-01 0.0000000000000000e+00
+end
+
+charge 0
+
+nwpw
+  2d-hcurve
+  lmbfgs
+  xc LDA
+  loop 10 250
+  cutoff 60.0
+  mult 1
+end
+
+task pspw energy