################################################################################
#
# Potential data base file for Quickstep
#
# History: - Creation (12.12.1999, Matthias Krack)
#          - Electronic configurations added (11.05.2000, Matthias Krack)
#
################################################################################
#
# Allelectron (full nuclear potential)
# ------------------------------------
#
# Literature: - M. Krack and M. Parrinello,
#               Phys. Chem. Chem. Phys. 2, 2105 (2000)
#
# ALL-potential format:
#
# Element symbol  Name of the potential  Alias names
# n_tot(s)  n_tot(p)  n_tot(d)  ...
# r_loc
#
# n_tot: Number of electrons for each angular momentum quantum number
#        (electronic configuration)
# r_loc: Radius of the core charge distribution defined by the Gaussian
#        function exponent alpha_erf
#
################################################################################
#
H ALL-ELECTRON ALLELECTRON ALL
    1
     0.20000000
#
He ALL-ELECTRON ALLELECTRON ALL
    2
     0.20000000
#
Li ALL-ELECTRON ALLELECTRON ALL
    3
     0.40000000
#
Be ALL-ELECTRON ALLELECTRON ALL
    4
     0.32500000
#
B ALL-ELECTRON ALLELECTRON ALL
    4    1
     0.43392956
#
C ALL-ELECTRON ALLELECTRON ALL
    4    2
     0.34883045
#
N ALL-ELECTRON ALLELECTRON ALL
    4    3
     0.28917923
#
O ALL-ELECTRON ALLELECTRON ALL
    4    4
     0.24762086
#
F ALL-ELECTRON ALLELECTRON ALL
    4    5
     0.21852465
#
Ne ALL-ELECTRON ALLELECTRON ALL
    4    6
     0.19000000
#
Na ALL-ELECTRON ALLELECTRON ALL
    5    6
     0.24631780
#
Mg ALL-ELECTRON ALLELECTRON ALL
    6    6
     0.21094954
#
Al ALL-ELECTRON ALLELECTRON ALL
    6    7
     0.45000000
#
Si ALL-ELECTRON ALLELECTRON ALL
    6    8
     0.44000000
#
P ALL-ELECTRON ALLELECTRON ALL
    6    9
     0.43000000
#
S ALL-ELECTRON ALLELECTRON ALL
    6   10
     0.42000000
#
Cl ALL-ELECTRON ALLELECTRON ALL
    6   11
     0.41000000
#
Ar ALL-ELECTRON ALLELECTRON ALL
    6   12
     0.40000000
#
K ALL-ELECTRON ALLELECTRON ALL
    7   12
     0.40000000
#
Cu ALL-ELECTRON ALLELECTRON ALL
    7   12   10
     0.53000000
#
Zn ALL-ELECTRON ALLELECTRON ALL
    8   12   10
     0.51000000
#
Br ALL-ELECTRON ALLELECTRON ALL
    8   17   10
     0.50000000
#
################################################################################
#
# Pseudopotential of Goedecker, Teter and Hutter
# ----------------------------------------------
#
# Literature: - S. Goedecker, M. Teter and J. Hutter,
#               Phys. Rev. B, 54, 1703 (1996)
#             - C. Hartwigsen, S. Goedecker, J. Hutter,
#               Phys. Rev. B, 58, 3641 (1998)
#
# GTH-potential format: (Goedecker,Teter,Hutter)
#
# Element symbol  Name of the potential  Alias names
# n_tot(s)  n_tot(p)  n_tot(d)  ...
# n_eff(s)  n_eff(p)  n_eff(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_tot    : Number of electrons for each angular momentum quantum number
#            corresponding to the nuclear charge (core and valence part)
# n_eff    : Number of electrons for each angular momentum quantum number
#            corresponding to the effective nuclear charge (valence part only)
# 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
#
################################################################################
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# optimized for the exchange-correlation functional
# PADE, which is the default for LDA.
#
################################################################################
#
H GTH-PADE GTH-LDA GTH
    1
    1
     0.20000000    2    -4.18023680     0.72507482
    0
#
He GTH-PADE GTH-LDA GTH
    2
    2
     0.20000000    2    -9.11202340     1.69836797
    0
#
Li GTH-PADE GTH-LDA GTH
    3
    3
     0.40000000    4   -14.03486849     9.55347627    -1.76648817     0.08436998
    0
#
Be GTH-PADE GTH-LDA GTH
    4
    4
     0.32500000    4   -24.01504092    17.20401444    -3.32639018     0.16541943
    0
#
B GTH-PADE GTH-LDA GTH
    4    1
    2    1
     0.43392956    2    -5.57864174     0.80425145
    2
     0.37384326    1     6.23392823
     0.36039317    0
#
C GTH-PADE GTH-LDA GTH
    4    2
    2    2
     0.34883045    2    -8.51377110     1.22843203
    2
     0.30455322    1     9.52284179
     0.23267731    0
#
N GTH-PADE GTH-LDA GTH
    4    3
    2    3
     0.28917923    2   -12.23481988     1.76640728
    2
     0.25660487    1    13.55224272
     0.27013369    0
#
O GTH-PADE GTH-LDA GTH
    4    4
    2    4
     0.24762086    2   -16.58031797     2.39570092
    2
     0.22178615    1    18.26691718
     0.25682890    0
#
F GTH-PADE GTH-LDA GTH
    4    5
    2    5
     0.21852465    2   -21.30736112     3.07286942
    2
     0.19556721    1    23.58494211
     0.17426832    0
#
Ne GTH-PADE GTH-LDA GTH
    4    6
    2    6
     0.19000000    2   -27.69285182     4.00590585
    2
     0.17948804    2    28.50609828     0.41682801
                                       -1.07624528
     0.21491271    1    -0.00008991
#
Na GTH-PADE GTH-LDA GTH
    5    6
    3    6
     0.24631780    2    -7.54559253     1.12599671
    2
     0.14125125    1    36.55698653
     0.13966840    1   -10.39208332
#
Mg GTH-PADE GTH-LDA GTH
    6    6
    4    6
     0.21094954    2   -19.41900751     2.87133099
    2
     0.14154696    1    40.31662629
     0.10546902    1   -10.89111329
#
Al GTH-PADE GTH-LDA GTH
    6    7
    2    1
     0.45000000    1    -8.49135116
    2
     0.46010427    2     5.08833953    -1.03784325
                                        2.67969975
     0.53674439    1     2.19343827
#
Si GTH-PADE GTH-LDA GTH
    6    8
    2    2
     0.44000000    1    -7.33610297
    2
     0.42273813    2     5.90692831    -1.26189397
                                        3.25819622
     0.48427842    1     2.72701346
#
P GTH-PADE GTH-LDA GTH
    6    9
    2    3
     0.43000000    1    -6.65421980
    2
     0.38980284    2     6.84213556    -1.49369090
                                        3.85669332
     0.44079585    1     3.28260592
#
S GTH-PADE GTH-LDA GTH
    6   10
    2    4
     0.42000000    1    -6.55449184
    2
     0.36175665    2     7.90530250    -1.73188130
                                        4.47169830
     0.40528502    1     3.86657900
#
Cl GTH-PADE GTH-LDA GTH
    6   11
    2    5
     0.41000000    1    -6.86475431
    2
     0.33820832    2     9.06223969    -1.96193036
                                        5.06568240
     0.37613709    1     4.46587640
#
Ar GTH-PADE GTH-LDA GTH
    6   12
    2    6
     0.40000000    1    -7.10000000
    2
     0.31738081    2    10.24948699    -2.16984522
                                        5.60251627
     0.35161921    1     4.97880101
#
K GTH-PADE GTH-LDA GTH
    7   12
    3    6
     0.40000000    2    -4.98934751    -0.75604821
    2
     0.29482550    2    11.23870466    -2.73733893
                                        7.06777871
     0.32235865    2     5.25670239    -0.39677748
                                        0.93894690
#
Ti GTH-PADE GTH-LDA GTH
    8   12    2
    4    6    2
     0.38000000    2     7.54878947    -0.58837666
    3
     0.33423466    2     6.92573971     1.21689330
                                       -3.14200499
     0.24241582    2     5.07908650     2.65559321
                                       -6.28428053
     0.24294750    1    -9.12589591
#
Cu GTH-PADE GTH-LDA GTH
    7   12   10
    1    0   10
     0.53000000    0
    3
     0.42373431    3     3.88805001    -1.26901549     0.55872509
                                        3.27658391    -1.44262198
                                                       2.29009139
     0.57217697    2     1.75127242    -0.15844220
                                        0.37494269
     0.26614275    1   -12.67695749
#
Zn GTH-PADE GTH-LDA GTH
    8   12   10
    2    0   10
     0.51000000    0
    3
     0.40086620    3     4.27870973    -1.40486350     0.69522313
                                        3.62734196    -1.79505840
                                                       2.84956686
     0.53961806    2     2.02388400    -0.18244417
                                        0.43174171
     0.25215059    1   -14.33836841
#
Br GTH-PADE GTH-LDA GTH
    8   17   10
    2    5    0
     0.50000000    0
    3
     0.42820734    3     5.39883713    -0.70499608    -0.32301656
                                        1.82029205     0.83402517
                                                      -1.32397392
     0.45532308    2     3.10882269     0.26715405
                                       -0.63220188
     0.55784727    1     0.55590294
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# optimized for the exchange-correlation functional of
# Becke-Lee-Yang-Parr (BLYP).
#
################################################################################
#
H GTH-BLYP
    1
    1
     0.20000000    2    -4.19596147     0.73049821
    0
#
He GTH-BLYP
    2
    2
     0.20000000    2    -9.14737128     1.71197792
    0
#
Li GTH-BLYP
    3
    3
     0.40000000    4   -14.11679756     9.67724760    -1.79886461     0.08624957
    0
#
Be GTH-BLYP
    4
    4
     0.32500000    4   -24.08977105    17.30275720    -3.34561014     0.16601474
    0
#
B GTH-BLYP
    4    1
    2    1
     0.42407181    2    -6.10890761     0.98586957
    2
     0.37086004    1     6.34339578
     0.34936716    0
#
C GTH-BLYP
    4    2
    2    2
     0.33806609    2    -9.13626870     1.42925956
    2
     0.30232223    1     9.66551228
     0.28637912    0
#
N GTH-BLYP
    4    3
    2    3
     0.28287094    2   -12.73646720     1.95107926
    2
     0.25523449    1    13.67893172
     0.24313253    0
#
O GTH-BLYP
    4    4
    2    4
     0.24342026    2   -16.99189235     2.56614206
    2
     0.22083140    1    18.38885102
     0.21720070    0
#
F GTH-BLYP
    4    5
    2    5
     0.21384014    2   -21.90241518     3.27597572
    2
     0.19459028    1    23.79658295
     0.18786326    0
#
Ne GTH-BLYP
    4    6
    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
    5    6
    3    6
     0.23396502    2    -2.68948346    -0.50947769
    2
     0.14977690    1    32.85715860
     0.12319901    1   -13.99900802
#
Mg GTH-BLYP
    6    6
    4    6
     0.20098403    2   -19.33029317     2.86005811
    2
     0.14107967    1    40.67473040
     0.10456134    1   -10.73617094
#
Al GTH-BLYP
    6    7
    2    1
     0.45000000    1    -7.66683204
    2
     0.49773601    2     6.46303151    -1.58386956
                                        2.04476682
     0.56545785    1     1.81826715
#
Si GTH-BLYP
    6    8
    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
    6    9
    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
    6   10
    2    4
     0.42000000    1    -5.98880045
    2
     0.36973266    2    12.55648450    -3.91290458
                                        5.05153810
     0.41287571    1     3.58772114
#
Cl GTH-BLYP
    6   11
    2    5
     0.41000000    1    -6.35705212
    2
     0.34311864    2    14.68134781    -4.64034312
                                        5.99065721
     0.38113517    1     4.22292428
#
Ar GTH-BLYP
    6   12
    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
    7   12
    3    6
     0.40000000    2    -6.50900886    -0.25186259
    2
     0.29385381    2    20.64874631    -7.14807621
                                        9.22812670
     0.29729510    2     9.62671068    -3.90715080
                                        4.62300317
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# optimized for the exchange-correlation functional of
# Becke-Perdew (BP).
#
################################################################################
#
C GTH-BP
    4    2
    2    2
     0.33679692    2    -8.86848685     1.35447596
    2
     0.30241022    1     9.62271161
     0.28961690    0
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# optimized for the exchange-correlation functional of
# Perdew-Burke-Ernzerhof (PBE).
#
################################################################################
#
# Effective potentials for Kim-Gordon and Polarizable-Force-Field codes
#
################################################################################
#
# effective charge potential 
# ------------------------------------
#
# Element symbol  Name of the potential  Alias names
#               FORMAT:
# qeff (real):  Effective charge of the nucleus
# alpha (real): Gaussian function exponent alpha
#
################################################################################
#
H EPC-KG EPC
     0.75200000
     0.44000000
################################################################################
O EPC-KG EPC
     6.28200000
     0.44000000
################################################################################
AR EPC-KG EPC
     9.07600000
     0.44000000
################################################################################
NE EPC-KG EPC
     7.80500000
     0.44000000
################################################################################
