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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
This commit is contained in:
dalcorso 2009-01-21 16:59:24 +00:00
parent 7969940a5d
commit 492cdd6f46
8 changed files with 94 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
atomic_doc/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in
View File

@ -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

23
atomic_doc/pseudo_library/LDA/REL/O.rel-pz-rrkjus_h.in Normal file
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@ -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

4
atomic_doc/pseudo_library/LDA/SR/H.pz-rrkjus.in
View File

@ -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

20
atomic_doc/pseudo_library/LDA/SR/O.pz-rrkjus_h.in Normal file
View File

@ -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

4
atomic_doc/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in
View File

@ -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

23
atomic_doc/pseudo_library/PBE/REL/O.rel-pbe-rrkjus_h.in Normal file
View File

@ -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

4
atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in
View File

@ -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

20
atomic_doc/pseudo_library/PBE/SR/O.pbe-rrkjus_h.in Normal file
View File

@ -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