From 492cdd6f46d97914c38631ff6446e828dc88d0d5 Mon Sep 17 00:00:00 2001 From: dalcorso Date: Wed, 21 Jan 2009 16:59:24 +0000 Subject: [PATCH] A hard oxygen PP added (to be used for short OH bonds). H PPs modified. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5354 c92efa57-630b-4861-b058-cf58834340f0 --- .../pseudo_library/LDA/REL/H.rel-pz-rrkjus.in | 4 ++-- .../LDA/REL/O.rel-pz-rrkjus_h.in | 23 +++++++++++++++++++ .../pseudo_library/LDA/SR/H.pz-rrkjus.in | 4 ++-- .../pseudo_library/LDA/SR/O.pz-rrkjus_h.in | 20 ++++++++++++++++ .../PBE/REL/H.rel-pbe-rrkjus.in | 4 ++-- .../PBE/REL/O.rel-pbe-rrkjus_h.in | 23 +++++++++++++++++++ .../pseudo_library/PBE/SR/H.pbe-rrkjus.in | 4 ++-- .../pseudo_library/PBE/SR/O.pbe-rrkjus_h.in | 20 ++++++++++++++++ 8 files changed, 94 insertions(+), 8 deletions(-) create mode 100644 atomic_doc/pseudo_library/LDA/REL/O.rel-pz-rrkjus_h.in create mode 100644 atomic_doc/pseudo_library/LDA/SR/O.pz-rrkjus_h.in create mode 100644 atomic_doc/pseudo_library/PBE/REL/O.rel-pbe-rrkjus_h.in create mode 100644 atomic_doc/pseudo_library/PBE/SR/O.pbe-rrkjus_h.in diff --git a/atomic_doc/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in b/atomic_doc/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in index 405c8f430..70b1041b0 100644 --- a/atomic_doc/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in +++ b/atomic_doc/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in @@ -13,7 +13,7 @@ author='ADC', / 4 -1S 1 0 1.00 0.00 1.10 1.20 0.5 -1S 1 0 0.00 -0.10 1.10 1.20 0.5 +1S 1 0 1.00 0.00 1.00 1.10 0.5 +1S 1 0 0.00 -0.10 1.00 1.10 0.5 2P 2 1 0.00 0.10 1.10 1.10 0.5 2P 2 1 0.00 0.10 1.10 1.10 1.5 diff --git a/atomic_doc/pseudo_library/LDA/REL/O.rel-pz-rrkjus_h.in b/atomic_doc/pseudo_library/LDA/REL/O.rel-pz-rrkjus_h.in new file mode 100644 index 000000000..e223be752 --- /dev/null +++ b/atomic_doc/pseudo_library/LDA/REL/O.rel-pz-rrkjus_h.in @@ -0,0 +1,23 @@ + &input + title='O', + zed=8.0, + rel=2, + config='[He] 2s2.0 2p4.0 3d-1.0' + iswitch=3, + dft='LDA', + / + &inputp + lloc=2, + pseudotype=3, + file_pseudopw='O.rel-pz-rrkjus_h.UPF', + author='ADC', + / +8 +2S 1 0 2.00 0.00 1.20 1.30 0.50 +2S 1 0 0.00 0.05 1.20 1.30 0.50 +2P 2 1 2.00 0.00 1.20 1.30 0.50 +2P 2 1 0.00 0.05 1.20 1.30 0.50 +2P 2 1 2.00 0.00 1.20 1.30 1.50 +2P 2 1 0.00 0.05 1.20 1.30 1.50 +3D 3 2 -2.00 0.15 1.30 1.30 1.50 +3D 3 2 -2.00 0.15 1.30 1.30 2.50 diff --git a/atomic_doc/pseudo_library/LDA/SR/H.pz-rrkjus.in b/atomic_doc/pseudo_library/LDA/SR/H.pz-rrkjus.in index 580091b82..e226c1d58 100644 --- a/atomic_doc/pseudo_library/LDA/SR/H.pz-rrkjus.in +++ b/atomic_doc/pseudo_library/LDA/SR/H.pz-rrkjus.in @@ -13,6 +13,6 @@ author='ADC', / 3 -1S 1 0 1.00 0.00 1.10 1.20 -1S 1 0 0.00 -0.10 1.10 1.20 +1S 1 0 1.00 0.00 1.00 1.10 +1S 1 0 0.00 -0.10 1.00 1.10 2P 2 1 0.00 0.10 1.10 1.10 diff --git a/atomic_doc/pseudo_library/LDA/SR/O.pz-rrkjus_h.in b/atomic_doc/pseudo_library/LDA/SR/O.pz-rrkjus_h.in new file mode 100644 index 000000000..afb428da9 --- /dev/null +++ b/atomic_doc/pseudo_library/LDA/SR/O.pz-rrkjus_h.in @@ -0,0 +1,20 @@ + &input + title='O', + zed=8.0, + rel=1, + config='[He] 2s2.0 2p4.0 3d-2.0', + iswitch=3, + dft='LDA', + / + &inputp + lloc=2, + pseudotype=3, + file_pseudopw='O.pz-rrkjus_h.UPF', + author='ADC', + / +5 +2S 1 0 2.00 0.00 1.20 1.30 +2S 1 0 0.00 0.05 1.20 1.30 +2P 2 1 4.00 0.00 1.20 1.30 +2P 2 1 0.00 0.05 1.20 1.30 +3D 3 2 -2.00 0.15 1.30 1.30 diff --git a/atomic_doc/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in b/atomic_doc/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in index 0fca1a298..e9fec95e5 100644 --- a/atomic_doc/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in +++ b/atomic_doc/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in @@ -13,7 +13,7 @@ author='ADC', / 4 -1S 1 0 1.00 0.00 1.10 1.20 0.5 -1S 1 0 0.00 -0.10 1.10 1.20 0.5 +1S 1 0 1.00 0.00 1.00 1.10 0.5 +1S 1 0 0.00 -0.10 1.00 1.10 0.5 2P 2 1 0.00 0.10 1.10 1.10 0.5 2P 2 1 0.00 0.10 1.10 1.10 1.5 diff --git a/atomic_doc/pseudo_library/PBE/REL/O.rel-pbe-rrkjus_h.in b/atomic_doc/pseudo_library/PBE/REL/O.rel-pbe-rrkjus_h.in new file mode 100644 index 000000000..ded5a6f93 --- /dev/null +++ b/atomic_doc/pseudo_library/PBE/REL/O.rel-pbe-rrkjus_h.in @@ -0,0 +1,23 @@ + &input + title='O', + zed=8.0, + rel=2, + config='[He] 2s2.0 2p4.0 3d-1.0' + iswitch=3, + dft='PBE', + / + &inputp + lloc=2, + pseudotype=3, + file_pseudopw='O.rel-pbe-rrkjus_h.UPF', + author='ADC', + / +8 +2S 1 0 2.00 0.00 1.20 1.30 0.50 +2S 1 0 0.00 0.05 1.20 1.30 0.50 +2P 2 1 2.00 0.00 1.20 1.30 0.50 +2P 2 1 0.00 0.05 1.20 1.30 0.50 +2P 2 1 2.00 0.00 1.20 1.30 1.50 +2P 2 1 0.00 0.05 1.20 1.30 1.50 +3D 3 2 -2.00 0.15 1.30 1.30 1.50 +3D 3 2 -2.00 0.15 1.30 1.30 2.50 diff --git a/atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in b/atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in index 5758634ed..96e9166b4 100644 --- a/atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in +++ b/atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in @@ -13,6 +13,6 @@ author='ADC', / 3 -1S 1 0 1.00 0.00 1.10 1.20 -1S 1 0 0.00 -0.10 1.10 1.20 +1S 1 0 1.00 0.00 1.00 1.10 +1S 1 0 0.00 -0.10 1.00 1.10 2P 2 1 0.00 0.10 1.10 1.10 diff --git a/atomic_doc/pseudo_library/PBE/SR/O.pbe-rrkjus_h.in b/atomic_doc/pseudo_library/PBE/SR/O.pbe-rrkjus_h.in new file mode 100644 index 000000000..769b33b8d --- /dev/null +++ b/atomic_doc/pseudo_library/PBE/SR/O.pbe-rrkjus_h.in @@ -0,0 +1,20 @@ + &input + title='O', + zed=8.0, + rel=1, + config='[He] 2s2.0 2p4.0 3d-2.0', + iswitch=3, + dft='PBE', + / + &inputp + lloc=2, + pseudotype=3, + file_pseudopw='O.pbe-rrkjus_h.UPF', + author='ADC', + / +5 +2S 1 0 2.00 0.00 1.20 1.30 +2S 1 0 0.00 0.05 1.20 1.30 +2P 2 1 4.00 0.00 1.20 1.30 +2P 2 1 0.00 0.05 1.20 1.30 +3D 3 2 -2.00 0.15 1.30 1.30