From 85df9515dfd1c30e9f644245ac53dbc56bed1d1f Mon Sep 17 00:00:00 2001
From: Kevin Chung <dreamer2368@gmail.com>
Date: Thu, 18 Apr 2024 16:41:30 -0700
Subject: [PATCH] Carbyne example files.

---
 examples/Carbyne/carbyne.cfg | 26 ++++++++++++++++++++++++++
 examples/Carbyne/carbyne.in  | 14 ++++++++++++++
 2 files changed, 40 insertions(+)
 create mode 100644 examples/Carbyne/carbyne.cfg
 create mode 100644 examples/Carbyne/carbyne.in

diff --git a/examples/Carbyne/carbyne.cfg b/examples/Carbyne/carbyne.cfg
new file mode 100644
index 00000000..d153e6f6
--- /dev/null
+++ b/examples/Carbyne/carbyne.cfg
@@ -0,0 +1,26 @@
+verbosity=2
+xcFunctional=PBE
+FDtype=4th
+[Mesh]
+nx= 96
+ny= 96
+nz= 192
+[Domain]
+ox= -10.
+oy= -10.
+oz= -20.
+lx= 20.
+ly= 20.
+lz= 40.
+[Potentials]
+pseudopotential=pseudo.H_ONCV_PBE_SG15
+pseudopotential=pseudo.C_ONCV_PBE_SG15
+[Run]
+type=QUENCH
+[Quench]
+max_steps=200
+atol=1.e-8
+[Orbitals]
+initial_type=Fourier
+[Restart]
+output_level=3
diff --git a/examples/Carbyne/carbyne.in b/examples/Carbyne/carbyne.in
new file mode 100644
index 00000000..9f4e975a
--- /dev/null
+++ b/examples/Carbyne/carbyne.in
@@ -0,0 +1,14 @@
+H00 1  -0.0000   -0.0000   15.2674
+C01 2  -0.0000    0.0000   13.2519
+C02 2  -0.0000    0.0000   10.9495
+C03 2  -0.0000   -0.0000    8.4221
+C04 2   0.0000    0.0000    6.0897
+C05 2  -0.0000    0.0000    3.5892
+C06 2  -0.0000   -0.0000    1.2470
+C07 2   0.0000   -0.0000   -1.2469
+C08 2   0.0000   -0.0000   -3.5891
+C09 2  -0.0000   -0.0000   -6.0897
+C10 2  -0.0000    0.0000   -8.4221
+C11 2   0.0000   -0.0000  -10.9495
+C12 2   0.0000    0.0000  -13.2520
+H13 1   0.0000    0.0000  -15.2675