/usr/share/cp2k/NLCC_POTENTIALS is in cp2k-data 5.1-3.
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#
# Non-linear core corrected pseudopotentials of Goedecker, Teter and Hutter (GTH)
# -----------------------------------------------------
#
# History: - Creation (06/2013)
#
# Literature: - A. Willand, Y. O. Kvashnin, L. Genovese, A. Vazquez-Mayagoitia,
# A. K. Deb, A. Sadeghi, T. Deutsch, and S. Goedecker,
# J. Chem. Phys. 138, 104109 (2013)
# - 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)
#
# 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)
# NLCC n_nlcc
# r_core n_core c_core
# 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
#
# Calculation of c_core from values given in A. Willand et al.
#
# c_core(CP2K) = c_core(Willand) * 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3
#
################################################################################
#
# PBE functional
#
################################################################################
#
Al GTH-NLCC-PBE-q3 GTH-NLCC-PBE
2 1
0.35000000 2 -1.20404111 -2.14848844
NLCC 1
0.487749457320947 1 26.6661157296629
2
0.46845918 2 2.69261923 0.00000000
2.15425102
0.54697362 1 2.13803860
B GTH-NLCC-PBE-q3 GTH-NLCC-PBE
2 1
0.43249960 2 -4.26853158 0.59951279
NLCC 1
0.333523099251602 1 18.6519880515354
1
0.37147150 1 6.30164101
C GTH-NLCC-PBE-q4 GTH-NLCC-PBE
2 2
0.31478662 2 -6.92377020 0.96359690
NLCC 1
0.274399357915869 1 58.7058349842360
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
NLCC 1
0.171542709683482 1 193.635582221771
1
0.19518097 1 23.47047311
H GTH-NLCC-PBE-q1 GTH-NLCC-PBE
1
0.20000000 2 -4.07311634 0.68070153
0
N GTH-NLCC-PBE-q5 GTH-NLCC-PBE
2 3
0.24179589 2 -10.04328500 1.39719020
NLCC 1
0.246115465086927 1 70.6868378070653
2
0.25696561 1 12.96801666
0.15685548 1 -0.73452991
O GTH-NLCC-PBE-q6 GTH-NLCC-PBE
2 4
0.26099935 2 -14.15180600 1.97829510
NLCC 1
0.252338420313492 1 44.0109866619909
2
0.22308282 1 18.37181432
0.26844098 1 0.10003633
P GTH-NLCC-PBE-q5 GTH-NLCC-PBE
2 3
0.34000000 2 -1.62258310 -0.72412131
NLCC 1
0.398676358021430 1 57.5022588665043
2
0.38208906 2 3.47753509 -0.01266608
3.47461367
0.43410975 1 3.37859278
S GTH-NLCC-PBE-q6 GTH-NLCC-PBE
2 4
0.33000000 2 1.49042820 -0.73313881
NLCC 1
0.386218088400348 1 79.6359982164901
2
0.37045712 2 6.18604810 0.00000000
2.57760787
0.39772434 1 3.89113272
Si GTH-NLCC-PBE-q4 GTH-NLCC-PBE
2 2
0.33000000 2 -0.07845999 -0.79378214
NLCC 1
0.442792079831528 1 38.1776559763904
2
0.42179461 2 2.87392223 0.02558827
2.59458148
0.48800255 1 2.47962806
#
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