From cf996baa884784904f5c708ec569b6f44a98bbf0 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Sun, 17 Mar 2019 15:38:39 +0100
Subject: [PATCH] dft

---
 input/dft | 12 ++++++++++++
 1 file changed, 12 insertions(+)
 create mode 100644 input/dft

diff --git a/input/dft b/input/dft
new file mode 100644
index 0000000..ca9be70
--- /dev/null
+++ b/input/dft
@@ -0,0 +1,12 @@
+# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
+  1 S51
+# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
+  1 VWN5
+# quadrature grid SG-n
+  3
+# Number of states in ensemble (nEns)
+  1
+# Ensemble weights: wEns(1),...,wEns(nEns-1)
+  0.00000 0.00000
+# eKS: maxSCF thresh   DIIS n_diis guess_type ortho_type
+       64    0.0000001  T     15      1          1