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################################################################################
#
# Potential data base file for CP2K (Quickstep)
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# -----------------------------------------------------
#
# History: - Creation (12.12.1999, Matthias Krack)
# - Electronic configurations added (11.05.2000,MK)
# - GTH-PP for first-row transition metal added (18.03.2003,MK)
# - Automatic update (16.12.2003,MK)
# - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK)
# - Set default GTH PPs (12.08.2016,MK)
# - Last update (21.10.2016,MK)
#
# Literature: - S. Goedecker, M. Teter, and J. Hutter,
# Phys. Rev. B 54, 1703 (1996)
# - C. Hartwigsen, S. Goedecker, and J. Hutter,
# Phys. Rev. B 58, 3641 (1998)
# - M. Krack,
# Theor. Chem. Acc. 114, 145 (2005)
#
# GTH-potential format:
#
# Element symbol Name of the potential Alias names
# n_elec(s) n_elec(p) n_elec(d) ...
# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
# nprj
# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1))
# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2))
# . . .
# . . .
# . . .
# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
# i=1,nprj_ppnl(nprj))
#
# n_elec : Number of electrons for each angular momentum quantum number
# (electronic configuration -> s p d ...)
# r_loc : Radius for the local part defined by the Gaussian function
# exponent alpha_erf
# nexp_ppl : Number of the local pseudopotential functions
# cexp_ppl : Coefficients of the local pseudopotential functions
# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
# r : Radius of the non-local part for angular momentum quantum number l
# defined by the Gaussian function exponents alpha_prj_ppnl
# nprj_ppnl: Number of the non-local projectors for the angular momentum
# quantum number l
# hprj_ppnl: Coefficients of the non-local projector functions
#
################################################################################
#
# BLYP functional
#
################################################################################
#
H GTH-BLYP-q1 GTH-BLYP
1
0.20000000 2 -4.19596147 0.73049821
0
#
He GTH-BLYP-q2 GTH-BLYP
2
0.20000000 2 -9.14737128 1.71197792
0
#
Li GTH-BLYP-q3 GTH-BLYP
3
0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957
0
#
Be GTH-BLYP-q4 GTH-BLYP
4
0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474
0
#
B GTH-BLYP-q3 GTH-BLYP
2 1
0.42407181 2 -6.10890761 0.98586957
2
0.37086003 1 6.34339578
0.34936716 0
#
C GTH-BLYP-q4 GTH-BLYP
2 2
0.33806609 2 -9.13626871 1.42925956
2
0.30232223 1 9.66551228
0.28637912 0
#
N GTH-BLYP-q5 GTH-BLYP
2 3
0.28287094 2 -12.73646720 1.95107926
2
0.25523449 1 13.67893172
0.24313253 0
#
O GTH-BLYP-q6 GTH-BLYP
2 4
0.24342026 2 -16.99189235 2.56614206
2
0.22083140 1 18.38885102
0.21720070 0
#
F GTH-BLYP-q7 GTH-BLYP
2 5
0.21384014 2 -21.90241518 3.27597572
2
0.19459028 1 23.79658295
0.18786326 0
#
Ne GTH-BLYP-q8 GTH-BLYP
2 6
0.19000000 2 -28.61959769 4.15549516
2
0.17823784 2 27.95784886 0.83365601
-1.07624528
0.15276372 1 0.33116999
#
Na GTH-BLYP-q9 GTH-BLYP
3 6
0.23396502 2 -2.68948346 -0.50947770
2
0.14977690 1 32.85715860
0.12319901 1 -13.99900802
#
Mg GTH-BLYP-q10 GTH-BLYP
4 6
0.20098403 2 -19.33029317 2.86005812
2
0.14107967 1 40.67473040
0.10456134 1 -10.73617094
#
Mg GTH-BLYP-q2
2
0.61697665 1 -3.24611921
2
0.60092845 2 3.64729616 -0.76401307
0.98633664
0.70217751 1 0.94952736
#
Al GTH-BLYP-q3 GTH-BLYP
2 1
0.45000000 1 -7.66683204
2
0.49773601 2 6.46303151 -1.58386957
2.04476682
0.56545785 1 1.81826715
#
Si GTH-BLYP-q4 GTH-BLYP
2 2
0.44000000 1 -6.25958674
2
0.44465247 2 8.31460936 -2.33277947
3.01160535
0.50279207 1 2.33241791
#
P GTH-BLYP-q5 GTH-BLYP
2 3
0.43000000 1 -5.92953335
2
0.40286945 2 10.41483915 -3.13168757
4.04299126
0.45245811 1 2.95358263
#
S GTH-BLYP-q6 GTH-BLYP
2 4
0.42000000 1 -5.98880045
2
0.36973266 2 12.55648450 -3.91290459
5.05153810
0.41287571 1 3.58772114
#
Cl GTH-BLYP-q7 GTH-BLYP
2 5
0.41000000 1 -6.35705212
2
0.34311864 2 14.68134781 -4.64034312
5.99065720
0.38113517 1 4.22292428
#
Ar GTH-BLYP-q8 GTH-BLYP
2 6
0.40000000 1 -7.10000000
2
0.32154985 2 16.80099893 -5.32871056
6.87933576
0.35544413 1 4.87719604
#
K GTH-BLYP-q9 GTH-BLYP
3 6
0.40000000 2 -2.88013377 -1.21143500
2
0.30634684 2 17.51002284 -5.61037883
7.24296793
0.32105825 2 6.90321066 -2.19925814
2.60219733
#
Ca GTH-BLYP-q10 GTH-BLYP
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