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NLCC Documentation and Data (Tiziano Mueller)

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svn-origin-rev: 16973
This commit is contained in:
Jürg Hutter 2016-05-31 11:59:15 +00:00
parent 24ec405cc5
commit 641858f520
3 changed files with 54 additions and 3 deletions
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25
data/BASIS_SET
View file

@ -2392,6 +2392,16 @@ H DZVP-GTH-PADE-CONFINED
0.1658235797 -0.5531027153 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
### DEB
H MAO-PRIM
2
1 0 0 4 4
8.3744350009 1.0000000000 0.0000000000 0.0000000000 0.0000000000
1.8058681460 0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.4852531032 0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.1658235797 0.0000000000 0.0000000000 0.0000000000 1.0000000000
2 1 1 1 1
0.7000000000 1.0000000000
#
He DZV-GTH-PADE
1
@ -2524,6 +2534,21 @@ O DZVP-GTH-PADE
0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
####DEB
O MAO-PRIM
3
1 0 0 4 4
8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000
2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000
2 1 1 4 4
8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000
2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000
0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000
0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000
3 2 2 1 1
0.8000000000 1.0000000000
#
O DZVP-GTH-PADE-CONFINED
2

11
data/NLCC_POTENTIALS
View file

@ -44,7 +44,7 @@
#
# Calculation of c_core from values given in A. Willand et al.
#
# c_core(CP2K) = 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3
# c_core(CP2K) = c_core(Willand) * 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3
#
################################################################################
#
@ -76,6 +76,15 @@ C GTH-NLCC-PBE-q4 GTH-NLCC-PBE
2
0.30228391 1 9.57595383
0.36878252 1 -0.00996437
Cl GTH-NLCC-PBE-q7 GTH-NLCC-PBE
2 5
0.32000000 1 -0.27448290
NLCC 1
0.42147846 1 31.2490172184
2
0.32659110 2 4.20335702 0.00000000
4.55651710
0.36756872 1 4.22907835
F GTH-NLCC-PBE-q7 GTH-NLCC-PBE
2 5
0.20610323 2 -19.86716500 2.79308907

21
src/subsys/external_potential_types.F
View file

@ -1777,10 +1777,27 @@ CONTAINS
c_val=TRIM(line_att))
END DO
ELSE
CPABORT("")
CALL cp_abort(__LOCATION__, &
"Syntax error for <"// &
TRIM(element_symbol)// &
"> in the atomic potential <"// &
TRIM(potential_name)// &
"> potential file <"// &
TRIM(potential_file_name)//">: "// &
"Expected LPOT/NLCC/LSD keyword, got: <"// &
TRIM(line)//">")
END IF
ELSE
CPABORT("")
CALL parser_get_object(parser, line)
CALL cp_abort(__LOCATION__, &
"Syntax error for <"// &
TRIM(element_symbol)// &
"> in the atomic potential <"// &
TRIM(potential_name)// &
"> potential file <"// &
TRIM(potential_file_name)//">: "// &
"Expected LPOT/NLCC/LSD keyword or INTEGER, got: <"// &
TRIM(line)//">")
END IF
END DO
END IF