Merge pull request #68 from OrderN/hotfix-1.0.5-pre

Hotfix 1.0.5 pre
OrderN · Jul 20, 2020 · f5075b9 · f5075b9
2 parents 40cf290 + 0185960
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diff --git a/README.md b/README.md
@@ -37,3 +37,11 @@ pseudo-atomic orbitals (PAOs) in those files.  CONQUEST integrates with
 The manual is provided with the release (see the ``docs`` directory)
 but is also available on
 [ReadTheDocs](https://conquest.readthedocs.io/en/latest/). 
+
+## DOI
+
+The DOI for *all* versions of CONQUEST is here; you can find a DOI for each version 
+under this umbrella DOI (which will resolve to the latest version).  Please use the 
+DOI for the specific version you have used in any given study.
+
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3943720.svg)](https://doi.org/10.5281/zenodo.3943720)
diff --git a/pseudo-and-pao/LDA/Co/Co.in b/pseudo-and-pao/LDA/Co/Co.in
@@ -0,0 +1,29 @@
+# atsym z nc nv iexc psfile
+Co 27 3 4 -001012 psp8
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 6.0
+3 0 2.0
+3 1 6.0
+3 2 7.0
+4 0 2.0
+# lmax
+2
+# l rc ep ncon nbas qcut
+0 1.25 0.0 4 7 9.5
+1 1.35 0.0 4 7 9.5
+2 1.65 0.0 4 7 9.5
+# lloc lpopt rc5 dvloc0
+4 5 1.2 0.0
+# l nproj debl
+0 2 0.8
+1 2 0.8
+2 2 0.8
+# icmod fcfact rcfact
+3 6.0 1.8
+# epsh1 epsh2 depsh
+-12.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0
diff --git a/pseudo-and-pao/LDA/Co/Co.pot b/pseudo-and-pao/LDA/Co/Co.pot
diff --git a/pseudo-and-pao/LDA/Co/Conquest_ion_input b/pseudo-and-pao/LDA/Co/Conquest_ion_input
@@ -0,0 +1,11 @@
+General.NumberOfSpecies 1
+
+%block SpeciesLabels
+1  Co
+%endblock
+
+%block Co
+Atom.PseudopotentialFile Co.in
+Atom.VKBFile Co.pot
+Atom.BasisSize medium
+%endblock
diff --git a/pseudo-and-pao/LDA/Cs/Conquest_ion_input b/pseudo-and-pao/LDA/Cs/Conquest_ion_input
@@ -0,0 +1,11 @@
+General.NumberOfSpecies 1
+
+%block SpeciesLabels
+1  Cs
+%endblock
+
+%block Cs
+Atom.PseudopotentialFile Cs.in
+Atom.VKBFile Cs.pot
+Atom.BasisSize medium
+%endblock
diff --git a/pseudo-and-pao/LDA/Cs/Cs.in b/pseudo-and-pao/LDA/Cs/Cs.in
@@ -0,0 +1,36 @@
+# atsym z nc nv iexc psfile
+Cs 55 9 3 -001012 psp8
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 6.0
+3 0 2.0
+3 1 6.0
+3 2 10.0
+4 0 2.0
+4 1 6.0
+4 2 10.0
+5 0 2.0
+5 1 6.0
+6 0 1.0
+# lmax
+3
+# l rc ep ncon nbas qcut
+0 2.25 0.0 4 7 4.8
+1 1.85 0.0 4 7 6.0
+2 2.0 0.0 4 8 6.2
+3 2.25 0.05 4 7 2.0
+# lloc lpopt rc5 dvloc0
+4 5 1.85 0.0
+# l nproj debl
+0 2 1.0
+1 2 5.0
+2 2 5.0
+3 2 2.0
+# icmod fcfact rcfact
+3 5.0 1.4
+# epsh1 epsh2 depsh
+-12.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0
diff --git a/pseudo-and-pao/LDA/Cs/Cs.pot b/pseudo-and-pao/LDA/Cs/Cs.pot
diff --git a/pseudo-and-pao/LDA/Ge/Conquest_ion_input b/pseudo-and-pao/LDA/Ge/Conquest_ion_input
@@ -0,0 +1,11 @@
+General.NumberOfSpecies 1
+
+%block SpeciesLabels
+1  Ge
+%endblock
+
+%block Ge
+Atom.PseudopotentialFile Ge.in
+Atom.VKBFile Ge.pot
+Atom.BasisSize medium
+%endblock
diff --git a/pseudo-and-pao/LDA/Ge/Ge.in b/pseudo-and-pao/LDA/Ge/Ge.in
@@ -0,0 +1,30 @@
+# atsym z nc nv iexc psfile
+Ge 32 5 3 -001012 psp8
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 6.0
+3 0 2.0
+3 1 6.0
+3 2 10.0
+4 0 2.0
+4 1 2.0
+# lmax
+2
+# l rc ep ncon nbas qcut
+0 1.9 0.0 4 7 4.7
+1 1.8 0.0 4 7 5.0
+2 1.9 0.0 4 7 8.8
+# lloc lpopt rc5 dvloc0
+4 5 1.75 0.0
+# l nproj debl
+0 2 3.0
+1 2 2.5
+2 2 1.5
+# icmod fcfact rcfact
+3 5.0 1.4
+# epsh1 epsh2 depsh
+-12.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0
diff --git a/pseudo-and-pao/LDA/Ge/Ge.pot b/pseudo-and-pao/LDA/Ge/Ge.pot
diff --git a/pseudo-and-pao/LDA/Mn/Conquest_ion_input b/pseudo-and-pao/LDA/Mn/Conquest_ion_input
@@ -0,0 +1,11 @@
+General.NumberOfSpecies 1
+
+%block SpeciesLabels
+1  Mn
+%endblock
+
+%block Mn
+Atom.PseudopotentialFile Mn.in
+Atom.VKBFile Mn.pot
+Atom.BasisSize medium
+%endblock
diff --git a/pseudo-and-pao/LDA/Mn/Mn.in b/pseudo-and-pao/LDA/Mn/Mn.in
@@ -0,0 +1,29 @@
+# atsym z nc nv iexc psfile
+Mn 25 3 4 -001012 psp8
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 6.0
+3 0 2.0
+3 1 6.0
+3 2 5.0
+4 0 2.0
+# lmax
+2
+# l rc ep ncon nbas qcut
+0 1.4 0.0 4 7 8.4
+1 1.2 0.0 4 7 10.6
+2 1.6 0.0 4 7 9.8
+# lloc lpopt rc5 dvloc0
+4 5 1.2 0.0
+# l nproj debl
+0 2 1.0
+1 2 1.0
+2 2 1.0
+# icmod fcfact rcfact
+3 4.0 1.75
+# epsh1 epsh2 depsh
+-50.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0
diff --git a/pseudo-and-pao/LDA/Mn/Mn.pot b/pseudo-and-pao/LDA/Mn/Mn.pot
diff --git a/pseudo-and-pao/LDA/Ni/Conquest_ion_input b/pseudo-and-pao/LDA/Ni/Conquest_ion_input
@@ -0,0 +1,11 @@
+General.NumberOfSpecies 1
+
+%block SpeciesLabels
+1  Ni
+%endblock
+
+%block Ni
+Atom.PseudopotentialFile Ni.in
+Atom.VKBFile Ni.pot
+Atom.BasisSize medium
+%endblock
diff --git a/pseudo-and-pao/LDA/Ni/Ni.in b/pseudo-and-pao/LDA/Ni/Ni.in
@@ -0,0 +1,29 @@
+# atsym z nc nv iexc psfile
+Ni 28 3 4 -001012 psp8
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 6.0
+3 0 2.0
+3 1 6.0
+3 2 8.0
+4 0 2.0
+# lmax
+2
+# l rc ep ncon nbas qcut
+0 1.25 0.0 4 8 9.7
+1 1.35 0.0 4 8 9.7
+2 1.65 0.0 4 8 9.7
+# lloc lpopt rc5 dvloc0
+4 5 1.2 0.0
+# l nproj debl
+0 2 1.0
+1 2 2.8
+2 2 1.0
+# icmod fcfact rcfact
+3 3.0 1.7
+# epsh1 epsh2 depsh
+-12.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0
diff --git a/pseudo-and-pao/LDA/Ni/Ni.pot b/pseudo-and-pao/LDA/Ni/Ni.pot
diff --git a/pseudo-and-pao/LDA/O/Conquest_ion_input b/pseudo-and-pao/LDA/O/Conquest_ion_input
@@ -0,0 +1,11 @@
+General.NumberOfSpecies 1
+
+%block SpeciesLabels
+1  O
+%endblock
+
+%block O
+Atom.PseudopotentialFile O.in
+Atom.VKBFile O.pot
+Atom.BasisSize medium
+%endblock
diff --git a/pseudo-and-pao/LDA/O/O.in b/pseudo-and-pao/LDA/O/O.in
@@ -0,0 +1,25 @@
+# atsym z nc nv iexc psfile
+O 8 1 2 -001012 psp8
+# n l f
+1 0 2.0
+2 0 2.0
+2 1 4.0
+# lmax
+2
+# l rc ep ncon nbas qcut
+0 1.35 0.0 4 8 8.4
+1 1.45 0.0 4 8 9.3
+2 1.35 0.1 4 8 6.0
+# lloc lpopt rc5 dvloc0
+4 5 1.2 0.0
+# l nproj debl
+0 2 1.0
+1 2 1.0
+2 1 1.0
+# icmod fcfact rcfact
+3 4.0 1.5
+# epsh1 epsh2 depsh
+-12.0 12.0 0.02
+# rlmax drl
+6.0 0.01
+ 0