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