cp2k-data 2.6.2-3 / usr / share / cp2k / NLCC_POTENTIALS

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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
#
################################################################################
#
# PBE functional
#
################################################################################
#
Al GTH-NLCC-PBE-q3
   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
    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
    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    
F  GTH-NLCC-PBE-q7
    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
    1    
        0.20000000  2     -4.07311634      0.68070153 
   0                                                 
N GTH-NLCC-PBE-q5
   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
   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
   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
   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
   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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