Merge pull request #594 from ReactionMechanismGenerator/metal_DFT

Update metal.py with DFT method details.

Author: rwest

input/surface/libraries/metal.py

@@ -4,7 +4,9 @@
 name = "Metal Binding Energies"
 shortDesc = ""
 longDesc = """
-Metal binding energies and surface site densities
+Metal binding energies and surface site densities. 
+The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True. 
+Structures were optimized in a multistep procedure according to Blondal et al. (https://doi.org/10.1021/acs.iecr.9b01464) with (1) a (2,2,1) k-point grid ((2,1,1) for (211) facets) and 40 eV cutoff and (2) (4,4,1) grid ((4,2,1) for (211) facets) and 50 eV until forces were below 0.01 eV/A. The single point energy was computed on a (6,6,1) grid ((6,4,1) for (211) facets) and 60 eV. Prior to the relaxation, the lattice constant of the bulk metal was determined through optimization with the calculator settings using a k-point grid of (21,21,21).
 """
 entry(
     index = 0,
@@ -21,7 +23,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom.
 """,
 )
 
@@ -40,7 +42,7 @@
     shortDesc = """hcp""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom.
 """,
 )
 
@@ -59,7 +61,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom.
 """,
 )
 
@@ -78,7 +80,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom.
 """,
 )
 
@@ -97,7 +99,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom.
 """,
 )
 
@@ -116,7 +118,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom.
 """,
 )
 
@@ -135,7 +137,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom.
 """,
 )
 
@@ -154,7 +156,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom.
 """,
 )
 
@@ -173,7 +175,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom.
 """,
 )
 
@@ -192,7 +194,7 @@
     shortDesc = """hcp""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom.
 """,
 )
 
@@ -211,7 +213,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom.
 """,
 )
 
@@ -230,7 +232,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom.
 """,
 )
 
@@ -249,7 +251,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom.
 """,
 )
 
@@ -268,7 +270,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom.
 """,
 )
 
@@ -287,7 +289,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom.
 """,
 )
 
@@ -306,7 +308,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom.
 """,
 )
 
@@ -325,7 +327,7 @@
     shortDesc = """hcp""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom.
 """,
 )
 
@@ -344,7 +346,7 @@
     shortDesc = """hcp""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom.
 """,
 )
 
@@ -363,7 +365,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom.
 """,
 )
 
@@ -382,7 +384,7 @@
     shortDesc = """fcc""",
     longDesc = 
 """
-Calculated by Katrin Blondal and Bjarne Kreitz at Brown University
+Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom.
 """,
 )