From c39449fea0a0ec5b83324d939c3fa46c73fdbad9 Mon Sep 17 00:00:00 2001
From: Zheng Ran <72971318+ranzhengcode@users.noreply.github.com>
Date: Tue, 5 Sep 2023 09:45:44 +0800
Subject: [PATCH] Update InputTemplateB.txt

---
 doc/InputTemplateB.txt | 14 ++++++++++++--
 1 file changed, 12 insertions(+), 2 deletions(-)

diff --git a/doc/InputTemplateB.txt b/doc/InputTemplateB.txt
index f04104e..cefb875 100644
--- a/doc/InputTemplateB.txt
+++ b/doc/InputTemplateB.txt
@@ -8,12 +8,22 @@ tetr 59.4 42.4 67.2 25.7 3.8 -4.4
 # External isostatic pressure of crystal (GPa), default:0 GPa
 pressure 0.00
 
+
+# density of crystal cell (g/cm^3), default: 1.0 (g/cm^3)
+density 1.0
+
+# volume of crystal cell (A^3), default: 1.0 (Å^3)
+volume 1.0
+
+# total number of atoms in crystal cell
+atomnum 1
+
 nmesh3d 200.00 400.00 360.00 # 3D mesh number of theta(θ), phi(φ), chi (χ)
 
 # properties — Pro(2*8)
 properties
-1 1 1 1 1 1 1 1	
-1 1 1 1 1 1 1 1		
+1 1 1 1 1 1 1 1
+1 1 1 1 1 1 1 1
 
 # Offline mode or Online mode to call Materials Project, the value is "no" (default)/"yes"
 mponline no