diff --git a/tests/QS/H2O-32.inp b/tests/QS/H2O-32.inp index 540a177328..f9ed7d411b 100644 --- a/tests/QS/H2O-32.inp +++ b/tests/QS/H2O-32.inp @@ -37,12 +37,12 @@ &KIND H BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE + POTENTIAL GTH-PADE-q1 &END &KIND O BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE + POTENTIAL GTH-PADE-q6 &END &CELL @@ -51,100 +51,100 @@ &END &COORD - H2O O -4.583 5.333 1.560 - H2O H -3.777 5.331 0.943 - H2O H -5.081 4.589 1.176 - H2O O -0.083 4.218 0.070 - H2O H -0.431 3.397 0.609 - H2O H 0.377 3.756 -0.688 - H2O O -1.488 2.692 4.125 - H2O H -2.465 2.433 3.916 - H2O H -1.268 2.145 4.952 - H2O O -2.461 -2.548 -6.136 - H2O H -1.892 -2.241 -6.921 - H2O H -1.970 -3.321 -5.773 - H2O O 4.032 0.161 2.183 - H2O H 4.272 -0.052 1.232 - H2O H 4.044 -0.760 2.641 - H2O O 2.950 -3.497 -1.006 - H2O H 2.599 -3.901 -0.129 - H2O H 3.193 -4.283 -1.533 - H2O O -2.890 -4.797 -2.735 - H2O H -2.810 -5.706 -2.297 - H2O H -2.437 -4.128 -2.039 - H2O O -0.553 0.922 -3.731 - H2O H -0.163 1.552 -3.085 - H2O H -1.376 0.544 -3.469 - H2O O 4.179 4.017 4.278 - H2O H 3.275 3.832 3.876 - H2O H 4.658 4.492 3.572 - H2O O 5.739 1.425 3.944 - H2O H 5.125 2.066 4.346 - H2O H 5.173 1.181 3.097 - H2O O 0.988 -0.760 -5.445 - H2O H 1.640 -1.372 -4.989 - H2O H 0.546 -0.220 -4.762 - H2O O -0.748 1.985 1.249 - H2O H -0.001 1.490 1.540 - H2O H -1.160 2.255 2.109 - H2O O 4.127 -0.234 -3.149 - H2O H 5.022 -0.436 -3.428 - H2O H 3.540 -0.918 -3.601 - H2O O -2.473 2.768 -1.395 - H2O H -1.533 2.719 -1.214 - H2O H -2.702 1.808 -1.479 - H2O O -0.124 -2.116 2.404 - H2O H 0.612 -2.593 2.010 - H2O H 0.265 -1.498 3.089 - H2O O 0.728 2.823 -2.190 - H2O H 0.646 3.694 -2.685 - H2O H 1.688 2.705 -1.947 - H2O O 4.256 -5.427 -2.644 - H2O H 5.222 -5.046 -2.479 - H2O H 4.174 -5.628 -3.593 - H2O O -3.178 -0.508 -4.227 - H2O H -2.762 -1.221 -4.818 - H2O H -3.603 0.073 -4.956 - H2O O -1.449 5.300 -4.805 - H2O H -1.397 4.470 -5.317 - H2O H -2.102 5.091 -4.067 - H2O O 3.354 2.192 -1.755 - H2O H 3.407 1.433 -2.405 - H2O H 3.971 2.958 -2.196 - H2O O 1.773 -4.018 1.769 - H2O H 1.121 -4.532 1.201 - H2O H 1.975 -4.529 2.618 - H2O O 1.526 1.384 2.712 - H2O H 2.317 1.070 2.251 - H2O H 1.353 0.657 3.364 - H2O O 2.711 -2.398 -4.253 - H2O H 2.202 -3.257 -4.120 - H2O H 3.305 -2.610 -5.099 - H2O O 6.933 0.093 -1.393 - H2O H 6.160 -0.137 -0.795 - H2O H 6.748 -0.394 -2.229 - H2O O -5.605 -2.549 3.151 - H2O H -4.756 -2.503 3.616 - H2O H -5.473 -3.187 2.378 - H2O O 0.821 -4.406 6.516 - H2O H 0.847 -3.675 7.225 - H2O H -0.014 -4.240 5.988 - H2O O 1.577 3.933 3.762 - H2O H 1.221 2.975 3.640 - H2O H 1.367 4.126 4.659 - H2O O -2.111 -3.741 -0.219 - H2O H -1.378 -4.425 -0.036 - H2O H -1.825 -2.775 0.003 - H2O O 0.926 -1.961 -2.063 - H2O H 0.149 -1.821 -1.402 - H2O H 1.725 -2.303 -1.536 - H2O O 4.531 -1.030 -0.547 - H2O H 4.290 -1.980 -0.581 - H2O H 4.292 -0.597 -1.390 - H2O O -0.740 -1.262 -0.029 - H2O H -1.272 -0.422 -0.099 - H2O H -0.403 -1.349 0.873 - H2O O 3.655 3.021 0.988 - H2O H 2.706 3.053 1.282 - H2O H 3.542 2.615 0.020 + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O &END diff --git a/tests/QS/H2O.inp b/tests/QS/H2O.inp index 227e9289da..c983daff53 100644 --- a/tests/QS/H2O.inp +++ b/tests/QS/H2O.inp @@ -40,12 +40,12 @@ &KIND H BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE + POTENTIAL GTH-PADE-q1 &END &KIND O BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE + POTENTIAL GTH-PADE-q6 &END &CELL @@ -53,8 +53,8 @@ ABC 10.0 10.0 10.0 &END -&COORD "M,A,X,Y,Z" - H2O O 0.000000 0.000000 -0.065587 - H2O H 0.000000 -0.757136 0.520545 - H2O H 0.000000 0.757136 0.520545 +&COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 &END diff --git a/tests/QS/POTENTIAL b/tests/QS/POTENTIAL index 24e10d22b1..706a5494e0 100644 --- a/tests/QS/POTENTIAL +++ b/tests/QS/POTENTIAL @@ -1,135 +1,26 @@ ################################################################################ # -# Potential data base file for Quickstep +# Potential data base file for CP2K (Quickstep) # # 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) # ################################################################################ # -# 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 -# ---------------------------------------------- +# Pseudopotentials of Goedecker, Teter and Hutter (GTH) +# ----------------------------------------------------- # # 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). # -# GTH-potential format: (Goedecker,Teter,Hutter) +# GTH-potential format: # # 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) ... +# 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)) @@ -140,11 +31,8 @@ Br ALL-ELECTRON ALLELECTRON ALL # 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) +# 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 @@ -158,471 +46,66 @@ Br ALL-ELECTRON ALLELECTRON ALL # ################################################################################ # -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional -# PADE, which is the default for LDA. +# BLYP functional # ################################################################################ # -H GTH-PADE GTH-LDA - 1 - 1 - 0.20000000 2 -4.18023680 0.72507482 - 0 -# -He GTH-PADE GTH-LDA - 2 - 2 - 0.20000000 2 -9.11202340 1.69836797 - 0 -# -Li GTH-PADE GTH-LDA - 3 - 3 - 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 -# -Be GTH-PADE GTH-LDA - 4 - 4 - 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 -# -B GTH-PADE GTH-LDA - 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 - 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 - 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 - 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 - 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 - 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 - 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-q10 GTH-LDA-q10 GTH-PADE GTH-LDA - 6 6 - 4 6 - 0.21094954 2 -19.41900751 2.87133099 - 2 - 0.14154696 1 40.31662629 - 0.10546902 1 -10.89111329 -# -Mg GTH-PADE-q2 GTH-LDA-q2 - 6 6 - 2 - 0.65181169 1 -2.86429746 - 2 - 0.55647814 2 2.97095712 -0.51508390 - 1.32994091 - 0.67756881 1 1.04988101 -# -Al GTH-PADE GTH-LDA - 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 - 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 - 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 - 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 - 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 - 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 - 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 -# -Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA - 8 12 - 4 6 - 0.39000000 2 -4.92814602 -1.23285409 - 3 - 0.28190948 2 12.35233956 -2.96571964 - 7.65745518 - 0.31034528 2 5.72242348 -0.39028860 - 0.92359141 - 0.90433011 1 0.01680633 -# -Sc GTH-PADE GTH-LDA - 8 12 1 - 4 6 1 - 0.38500000 2 7.42503638 -0.48985155 - 3 - 0.35970653 2 6.11958455 0.99282105 - -2.56345293 - 0.24323416 2 6.37661838 2.54239924 - -6.01641469 - 0.25294463 1 -8.02089177 -# -Ti GTH-PADE GTH-LDA - 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 -# -V GTH-PADE GTH-LDA - 8 12 3 - 4 6 3 - 0.37500000 2 4.94129058 -0.09644336 - 3 - 0.32665112 2 7.65939048 1.50745391 - -3.89222925 - 0.24640748 2 4.25623049 2.51062024 - -5.94121187 - 0.24079150 1 -8.82851757 -# -Cr GTH-PADE GTH-LDA - 7 12 5 - 3 6 5 - 0.37000000 2 5.11336166 -0.64681932 - 3 - 0.30601140 2 8.61783515 1.60252228 - -4.13769475 - 0.24108964 2 3.16158759 2.12679104 - -5.03290619 - 0.21957702 1 -11.15786828 -# -Mn GTH-PADE GTH-LDA - 8 12 5 - 4 6 5 - 0.36500000 2 6.74868332 -0.57656899 - 3 - 0.28075266 2 9.37953150 2.15929667 - -5.57528002 - 0.25453567 2 0.37117568 1.78710271 - -4.22905690 - 0.22142210 1 -12.11538453 -# -Fe GTH-PADE GTH-LDA - 8 12 6 - 4 6 6 - 0.36000000 2 5.39250667 -0.03006638 - 3 - 0.26926810 2 10.19372276 2.64717717 - -6.83498206 - 0.24768564 2 0.14561261 2.21217195 - -5.23495429 - 0.22302105 1 -12.02694100 -# -Co GTH-PADE GTH-LDA - 8 12 7 - 4 6 7 - 0.35500000 2 3.41839093 0.48207820 - 3 - 0.25914047 2 11.19522589 3.03867482 - -7.84582466 - 0.25142451 2 -0.55146375 1.96043558 - -4.63923731 - 0.22166454 1 -12.07535366 -# -Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA - 8 12 8 - 4 6 8 - 0.35000000 2 3.61031072 0.44963832 - 3 - 0.24510489 2 12.16113071 3.51625420 - -9.07892930 - 0.23474136 2 -0.82062357 2.54774737 - -6.02907069 - 0.21494950 1 -13.39506212 -# -Ni GTH-PADE-q10 GTH-LDA-q10 - 8 12 8 - 2 0 8 - 0.56000000 0 - 3 - 0.42539870 3 3.61965071 -1.19635099 0.74622158 - 3.08896496 -1.92673583 - 3.05859831 - 0.58408076 2 1.74222007 -0.16325873 - 0.38634067 - 0.27811348 1 -11.60842823 -# -Cu GTH-PADE GTH-LDA - 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 - 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 - 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 -# -Y GTH-PADE GTH-LDA - 10 18 11 - 4 6 1 - 0.47500000 2 6.89262113 -1.44841137 - 3 - 0.25929613 2 11.06849407 -4.05874563 - 10.47963616 - 0.28851147 2 3.01907548 -1.80967898 - 4.28248210 - 0.50364209 2 0.33991901 -0.00795600 - 0.01804251 -# -Zr GTH-PADE GTH-LDA - 10 18 12 - 4 6 2 - 0.47000000 2 6.34261837 -1.73217100 - 3 - 0.26250960 2 11.10177456 -3.71411721 - 9.58980939 - 0.28881376 2 3.44681955 -1.78708731 - 4.22902045 - 0.58825239 2 0.33463695 0.08621617 - -0.19551990 -# -Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA - 12 24 20 - 4 6 0 - 0.54000000 2 24.47865325 -2.50084994 - 4 - 0.51477613 2 1.04672902 0.37847454 - -0.97721707 - 0.37519011 2 -0.20243912 -0.28749217 - 0.68033065 - 0.66540319 1 0.37841850 - 0.30492043 1 -18.79520777 -# -Ba GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA - 12 24 20 - 2 0 0 - 1.20000000 0 - 3 - 1.01618684 3 0.92259259 -0.29570030 -0.08135711 - 0.76349489 0.21006316 - -0.33346493 - 1.24987991 2 0.44716820 -0.06384326 - 0.15108073 - 0.93715823 1 -0.71893382 -# -Re GTH-PADE GTH-LDA - 12 24 25 14 - 4 6 5 0 - 0.53000000 2 5.59266028 0.94395680 - 3 - 0.40325199 3 2.76072043 2.47732079 0.21194880 - -6.39641476 -0.54724946 - 0.86873158 - 0.44095069 2 -0.90054631 1.06118049 - -2.51121137 - 0.39039544 2 0.87525142 2.50135628 - -5.67254285 -# -Pt GTH-PADE GTH-LDA - 11 24 29 14 - 3 6 9 0 - 0.50000000 2 5.44583159 1.15638204 - 3 - 0.40994150 3 2.99436565 2.88489700 1.03520925 - -7.44877202 -2.67289879 - 4.24309529 - 0.39865199 2 -0.22518140 1.59606293 - -3.77697426 - 0.36796397 2 0.63206655 2.53790667 - -5.75543134 -# -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional of -# Becke-Lee-Yang-Parr (BLYP). -# -################################################################################ -# -H GTH-BLYP - 1 +H GTH-BLYP-q1 1 0.20000000 2 -4.19596147 0.73049821 0 # -He GTH-BLYP - 2 +He GTH-BLYP-q2 2 0.20000000 2 -9.14737128 1.71197792 0 # -Li GTH-BLYP - 3 +Li GTH-BLYP-q3 3 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 0 # -Be GTH-BLYP +Be GTH-BLYP-q4 4 - 4 - 0.32500000 4 -24.08977105 17.30275720 -3.34561014 0.16601474 + 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 0 # -B GTH-BLYP - 4 1 +B GTH-BLYP-q3 2 1 0.42407181 2 -6.10890761 0.98586957 2 - 0.37086004 1 6.34339578 + 0.37086003 1 6.34339578 0.34936716 0 # -C GTH-BLYP - 4 2 +C GTH-BLYP-q4 2 2 - 0.33806609 2 -9.13626870 1.42925956 + 0.33806609 2 -9.13626871 1.42925956 2 0.30232223 1 9.66551228 0.28637912 0 # -N GTH-BLYP - 4 3 +N GTH-BLYP-q5 2 3 0.28287094 2 -12.73646720 1.95107926 2 0.25523449 1 13.67893172 0.24313253 0 # -O GTH-BLYP - 4 4 +O GTH-BLYP-q6 2 4 0.24342026 2 -16.99189235 2.56614206 2 0.22083140 1 18.38885102 0.21720070 0 # -F GTH-BLYP - 4 5 +F GTH-BLYP-q7 2 5 0.21384014 2 -21.90241518 3.27597572 2 0.19459028 1 23.79658295 0.18786326 0 # -Ne GTH-BLYP - 4 6 +Ne GTH-BLYP-q8 2 6 0.19000000 2 -28.61959769 4.15549516 2 @@ -630,33 +113,29 @@ Ne GTH-BLYP -1.07624528 0.15276372 1 0.33116999 # -Na GTH-BLYP - 5 6 +Na GTH-BLYP-q9 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 +Mg GTH-BLYP-q10 4 6 - 0.20098403 2 -19.33029317 2.86005811 + 0.20098403 2 -19.33029317 2.86005812 2 0.14107967 1 40.67473040 0.10456134 1 -10.73617094 # -Al GTH-BLYP - 6 7 +Al GTH-BLYP-q3 2 1 0.45000000 1 -7.66683204 2 - 0.49773601 2 6.46303151 -1.58386956 + 0.49773601 2 6.46303151 -1.58386957 2.04476682 0.56545785 1 1.81826715 # -Si GTH-BLYP - 6 8 +Si GTH-BLYP-q4 2 2 0.44000000 1 -6.25958674 2 @@ -664,8 +143,7 @@ Si GTH-BLYP 3.01160535 0.50279207 1 2.33241791 # -P GTH-BLYP - 6 9 +P GTH-BLYP-q5 2 3 0.43000000 1 -5.92953335 2 @@ -673,26 +151,23 @@ P GTH-BLYP 4.04299126 0.45245811 1 2.95358263 # -S GTH-BLYP - 6 10 +S GTH-BLYP-q6 2 4 0.42000000 1 -5.98880045 2 - 0.36973266 2 12.55648450 -3.91290458 + 0.36973266 2 12.55648450 -3.91290459 5.05153810 0.41287571 1 3.58772114 # -Cl GTH-BLYP - 6 11 +Cl GTH-BLYP-q7 2 5 0.41000000 1 -6.35705212 2 0.34311864 2 14.68134781 -4.64034312 - 5.99065721 + 5.99065720 0.38113517 1 4.22292428 # -Ar GTH-BLYP - 6 12 +Ar GTH-BLYP-q8 2 6 0.40000000 1 -7.10000000 2 @@ -700,41 +175,153 @@ Ar GTH-BLYP 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 +Ca GTH-BLYP-q10 + 4 6 + 0.39000000 2 -4.03561119 -1.61257448 + 3 + 0.28936507 2 20.42566030 -7.23674813 + 9.34260166 + 0.31177925 2 7.53169389 -2.08537690 + 2.46745122 + 0.69141876 1 0.05522276 # -Ti GTH-BLYP - 8 12 2 +Ti GTH-BLYP-q12 4 6 2 0.38000000 2 8.71144218 -0.70028677 3 0.33777078 2 2.57526386 3.69297065 -4.76760461 - 0.24253135 2 -4.63054123 8.87087502 + 0.24253135 2 -4.63054123 8.87087501 -10.49616087 0.24331694 1 -9.40665268 # -Ba GTH-BLYP-q10 GTH-BLYP - 12 24 20 +V GTH-BLYP-q13 + 4 6 3 + 0.37500000 2 7.09567441 -0.32225919 + 3 + 0.32984260 2 1.99203993 4.73916314 + -6.11823331 + 0.24621323 2 -5.54974480 8.76420181 + -10.36994343 + 0.24115328 1 -9.44436162 +# +Cr GTH-BLYP-q14 + 3 6 5 + 0.37000000 2 5.81498098 -0.67571792 + 3 + 0.31671447 2 2.60698311 5.06715750 + -6.54167220 + 0.23961308 2 -4.66668172 7.57290229 + -8.96037883 + 0.22092939 1 -11.18989241 +# +Mn GTH-BLYP-q15 + 4 6 5 + 0.36500000 2 6.17870291 -0.44450988 + 3 + 0.29784355 2 1.69433567 6.39053422 + -8.25014420 + 0.24582549 2 -6.53742440 7.84591162 + -9.28340782 + 0.22244655 1 -11.66961579 +# +Fe GTH-BLYP-q16 + 4 6 6 + 0.36000000 2 7.01102510 -0.22274667 + 3 + 0.27620533 2 0.61149598 7.99235733 + -10.31808895 + 0.24713005 2 -8.71055592 8.68416924 + -10.27524761 + 0.22353398 1 -12.41150401 +# +Co GTH-BLYP-q17 + 4 6 7 + 0.35500000 2 3.43297847 0.61491331 + 3 + 0.27555403 2 0.19362864 9.18128009 + -11.85298162 + 0.24312795 2 -8.92204873 9.23263048 + -10.92419570 + 0.22362456 1 -11.75878279 +# +Ni GTH-BLYP-q18 + 4 6 8 + 0.35000000 2 4.07602942 0.23312841 + 3 + 0.25714683 2 0.09878517 10.14864210 + -13.10184061 + 0.24975271 2 -8.34861501 7.26677121 + -8.59815964 + 0.21247761 1 -13.67293293 +# +Cu GTH-BLYP-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.43078178 3 10.29852604 -6.05837033 1.70054574 + 10.58726032 -4.39079021 + 3.48508169 + 0.55080544 2 2.74458701 -0.86295510 + 1.02106225 + 0.26558610 1 -12.66158247 +# +Zn GTH-BLYP-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.39855016 3 11.95945993 -8.66522085 2.80807710 + 15.75408976 -7.25042390 + 5.75484556 + 0.54556247 2 2.51050004 -0.44032483 + 0.52099937 + 0.25168465 1 -14.32309848 +# +Ge GTH-BLYP-q4 + 2 2 + 0.54000000 0 + 3 + 0.42737427 3 7.55651469 -0.07090242 -1.72596317 + -2.71574467 4.45641774 + -3.53717192 + 0.57489897 2 0.80056266 0.71307408 + -0.84372063 + 0.78547258 1 0.21870790 +# +Br GTH-BLYP-q7 + 2 5 + 0.50000000 0 + 3 + 0.43612268 3 6.23128313 0.21889262 -1.12467641 + -2.11187548 2.90390201 + -2.30490077 + 0.45379296 2 2.46574310 0.49636818 + -0.58731075 + 0.53315603 1 0.74724056 +# +Zr GTH-BLYP-q12 + 4 6 2 + 0.47000000 2 7.68287419 -1.83482397 + 3 + 0.26098833 2 22.58608773 -8.39346102 + 10.83591158 + 0.28950143 2 8.50003567 -5.29014739 + 6.25938680 + 0.57680902 2 0.04082300 0.26426022 + -0.29964293 +# +Ba GTH-BLYP-q10 4 6 0.54000000 2 24.53545105 -2.47807384 4 0.48569784 2 0.09387924 1.15171729 -1.48686063 - 0.39622580 2 0.84537359 -1.74106987 + 0.39622579 2 0.84537359 -1.74106987 2.06006165 0.66014281 1 0.42755776 0.30049122 1 -19.65179380 # Ba GTH-BLYP-q2 - 12 24 20 2 1.20000000 0 3 @@ -745,78 +332,1756 @@ Ba GTH-BLYP-q2 0.34563165 0.87881774 1 -0.85472852 # -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional of -# Becke-Perdew (BP). +W GTH-BLYP-q14 + 4 6 4 + 0.54000000 2 6.68380890 -0.31709158 + 3 + 0.39238521 3 -1.92936041 4.30955402 2.23540296 + -1.92772713 -5.77178561 + 4.58121281 + 0.39242369 2 -5.22265341 6.11414396 + -7.23435270 + 0.37281208 2 -6.46250589 7.70934709 + -8.74157793 # ################################################################################ # -C GTH-BP - 4 2 +# BP functional +# +################################################################################ +# +H GTH-BP-q1 + 1 + 0.20000000 2 -4.18576872 0.72693955 + 0 +# +He GTH-BP-q2 + 2 + 0.20000000 2 -9.13007508 1.70547521 + 0 +# +Li GTH-BP-q3 + 3 + 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 + 0 +# +Be GTH-BP-q4 + 4 + 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 + 0 +# +B GTH-BP-q3 + 2 1 + 0.41689069 2 -5.92229378 0.92456157 + 2 + 0.37107711 1 6.29599634 + 0.35853552 0 +# +C GTH-BP-q4 2 2 0.33679692 2 -8.86848685 1.35447596 2 0.30241022 1 9.62271161 0.28961690 0 # -################################################################################ +N GTH-BP-q5 + 2 3 + 0.28309178 2 -12.45088915 1.87519554 + 2 + 0.25528977 1 13.63656889 + 0.24443710 0 # -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional of -# Perdew-Burke-Ernzerhof (PBE). +O GTH-BP-q6 + 2 4 + 0.24401839 2 -16.70590802 2.49292672 + 2 + 0.22086487 1 18.34759371 + 0.21290362 0 # -################################################################################ +F GTH-BP-q7 + 2 5 + 0.21448854 2 -21.61832219 3.20543202 + 2 + 0.19461036 1 23.75712327 + 0.18640875 0 # -H GTH-PBE +Ne GTH-BP-q8 + 2 6 + 0.19000000 2 -27.05603079 4.33563519 + 2 + 0.17609718 2 28.15075707 0.83365601 + -1.07624528 + 0.19349680 1 -0.24066336 +# +Na GTH-BP-q1 1 + 0.75473588 1 -2.13985326 + 2 + 0.72207334 2 2.08932802 -0.33891173 + 0.43753317 + 0.87531990 1 0.49722485 +# +Na GTH-BP-q9 + 3 6 + 0.21033221 2 1.69258850 0.50357981 + 2 + 0.13173054 1 40.12933608 + 0.14067337 1 -12.69190352 +# +Mg GTH-BP-q10 + 4 6 + 0.20344528 2 -19.14863290 2.82311627 + 2 + 0.14101308 1 40.61528144 + 0.10485644 1 -10.81236006 +# +Al GTH-BP-q3 + 2 1 + 0.45000000 1 -7.51792352 + 2 + 0.48626591 2 6.97775636 -1.91568248 + 2.47313545 + 0.56192765 1 1.85584177 +# +Si GTH-BP-q4 + 2 2 + 0.44000000 1 -6.31784112 + 2 + 0.43603553 2 8.90462481 -2.69406309 + 3.47802049 + 0.49841919 1 2.41937486 +# +P GTH-BP-q5 + 2 3 + 0.43000000 1 -5.89229627 + 2 + 0.39681575 2 10.93288778 -3.45803253 + 4.46430080 + 0.44912129 1 3.03004831 +# +S GTH-BP-q6 + 2 4 + 0.42000000 1 -6.03304243 + 2 + 0.36545997 2 13.05126503 -4.21706733 + 5.44421051 + 0.41024550 1 3.67822896 +# +Cl GTH-BP-q7 + 2 5 + 0.41000000 1 -6.39460178 + 2 + 0.34001772 2 15.11347341 -4.90811514 + 6.33634940 + 0.37914105 1 4.30633607 +# +Ar GTH-BP-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31922565 2 17.15805529 -5.55332249 + 7.16930851 + 0.35391145 1 4.94347383 +# +Ca GTH-BP-q10 + 4 6 + 0.39000000 2 -5.15066460 -1.27635919 + 3 + 0.29180561 2 20.37501847 -6.39225402 + 8.25236446 + 0.30585091 2 8.08679088 -2.35194765 + 2.78286198 + 0.69084590 1 0.05057463 +# +Sc GTH-BP-q11 + 4 6 1 + 0.38500000 2 8.15113811 -0.54578786 + 3 + 0.36408582 2 2.63374349 3.01189542 + -3.88834027 + 0.24337293 2 -2.59643301 7.97785435 + -9.43952457 + 0.25316272 1 -8.16168667 +# +Ti GTH-BP-q12 + 4 6 2 + 0.38000000 2 8.75240544 -0.72051287 + 3 + 0.33725619 2 2.57793688 3.67192953 + -4.74044064 + 0.24244686 2 -4.63571761 8.84700754 + -10.46792049 + 0.24327738 1 -9.40815808 +# +V GTH-BP-q13 + 4 6 3 + 0.37500000 2 7.15179161 -0.34356487 + 3 + 0.32978741 2 1.96706044 4.72624160 + -6.10155167 + 0.24617385 2 -5.58236403 8.79691014 + -10.40864444 + 0.24115908 1 -9.44742960 +# +Cr GTH-BP-q14 + 3 6 5 + 0.37000000 2 5.65864275 -0.68098927 + 3 + 0.31450745 2 2.82535174 5.00194988 + -6.45748952 + 0.24079099 2 -4.43722064 7.25268232 + -8.58148945 + 0.22035720 1 -11.18549799 +# +Mn GTH-BP-q15 + 4 6 5 + 0.36500000 2 6.08697327 -0.45767881 + 3 + 0.29664936 2 1.82641604 6.37301365 + -8.22752524 + 0.24691092 2 -6.51555304 7.91051030 + -9.35984201 + 0.22235797 1 -11.61828411 +# +Fe GTH-BP-q16 + 4 6 6 + 0.36000000 2 6.76627078 -0.22960467 + 3 + 0.27801949 2 0.64092335 7.90310889 + -10.20286971 + 0.25211093 2 -7.91342590 7.66613465 + -9.07069285 + 0.22286543 1 -12.38774903 +# +Co GTH-BP-q17 + 4 6 7 + 0.35500000 2 3.11870813 0.60978675 + 3 + 0.27344715 2 0.60869990 9.05959793 + -11.69589063 + 0.24486484 2 -8.73194160 9.19441838 + -10.87898254 + 0.22321373 1 -11.65940289 +# +Ni GTH-BP-q18 + 4 6 8 + 0.35000000 2 1.98092026 0.67873534 + 3 + 0.26151729 2 0.64051423 9.97129765 + -12.87288991 + 0.22299669 2 -11.03584887 12.32415881 + -14.58214136 + 0.21531615 1 -12.60737765 +# +Cu GTH-BP-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.42826021 3 9.92997278 -6.73378071 2.06123370 + 12.04587038 -5.32208253 + 4.22427205 + 0.56179993 2 2.52706517 -0.76026621 + 0.89955911 + 0.26481830 1 -12.79028986 +# +Zn GTH-BP-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.39853504 3 11.71430184 -8.95271466 3.10389577 + 16.60639177 -8.01422441 + 6.36109342 + 0.54277993 2 2.59454952 -0.56410898 + 0.66746275 + 0.25119891 1 -14.42369639 +# +Zr GTH-BP-q12 + 4 6 2 + 0.47000000 2 7.71710396 -1.87349588 + 3 + 0.26012850 2 23.33316266 -8.48756302 + 10.95739674 + 0.28909449 2 8.57471102 -5.33803887 + 6.31605277 + 0.57923104 2 0.03180631 0.27415481 + -0.31086233 +# +Cs GTH-BP-q1 + 1 + 1.20000000 0 + 3 + 1.15311278 3 0.93256439 0.00814108 -0.14921814 + -0.25321342 0.38527959 + -0.30580619 + 1.29745832 2 0.63229903 -0.43114835 + 0.51014161 + 1.01147944 1 -0.69777439 +# +Cs GTH-BP-q9 + 3 6 + 0.54000000 2 33.18925821 -2.80669630 + 4 + 0.44888547 2 -3.15382781 3.31288554 + -4.27691685 + 0.36087547 2 -5.24766705 3.25354825 + -3.84965020 + 0.76171895 1 0.18517971 + 0.33862935 1 -16.82118432 +# +################################################################################ +# +# HCTH120 functional +# +################################################################################ +# +H GTH-HCTH120-q1 + 1 + 0.20000000 2 -4.17956174 0.72571934 + 0 +# +O GTH-HCTH120-q6 + 2 4 + 0.24476117 2 -16.35853832 2.42680904 + 2 + 0.22092765 1 18.29885210 + 0.21259318 0 +# +Ar GTH-HCTH120-q8 + 2 6 + 0.40000000 1 -7.01660399 + 2 + 0.31726372 2 17.43470209 -5.68655497 + 7.34131090 + 0.35199759 1 4.99753699 +# +################################################################################ +# +# HCTH407 functional +# +################################################################################ +# +H GTH-HCTH407-q1 + 1 + 0.20000000 2 -4.17855435 0.72595112 + 0 +# +O GTH-HCTH407-q6 + 2 4 + 0.24634413 2 -16.39807931 2.45634724 + 2 + 0.22101140 1 18.29754812 + 0.21441275 0 +# +################################################################################ +# +# PADE functional +# +################################################################################ +# +H GTH-PADE-q1 + 1 + 0.20000000 2 -4.18023680 0.72507482 + 0 +# +He GTH-PADE-q2 + 2 + 0.20000000 2 -9.11202340 1.69836797 + 0 +# +Li GTH-PADE-q1 + 1 + 0.78755305 2 -1.89261247 0.28605968 + 2 + 0.66637518 1 1.85881111 + 1.07930561 1 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+Na GTH-PADE-q1 + 1 + 0.88550938 1 -1.23886713 + 2 + 0.66110390 2 1.84727135 -0.22540903 + 0.58200362 + 0.85711928 1 0.47113258 +# +Na GTH-PADE-q9 + 3 6 + 0.24631780 2 -7.54559253 1.12599671 + 2 + 0.14125125 1 36.55698653 + 0.13966840 1 -10.39208332 +# +Mg GTH-PADE-q10 + 4 6 + 0.21094954 2 -19.41900751 2.87133099 + 2 + 0.14154696 1 40.31662629 + 0.10546902 1 -10.89111329 +# +Mg GTH-PADE-q2 + 2 + 0.65181169 1 -2.86429746 + 2 + 0.55647814 2 2.97095712 -0.51508390 + 1.32994091 + 0.67756881 1 1.04988101 +# +Al GTH-PADE-q3 + 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-q4 + 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-q5 + 2 3 + 0.43000000 1 -6.65421981 + 2 + 0.38980284 2 6.84213556 -1.49369090 + 3.85669332 + 0.44079585 1 3.28260592 +# +S GTH-PADE-q6 + 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-q7 + 2 5 + 0.41000000 1 -6.86475431 + 2 + 0.33820832 2 9.06223968 -1.96193036 + 5.06568240 + 0.37613709 1 4.46587640 +# +Ar GTH-PADE-q8 + 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-q1 + 1 + 0.95000000 0 + 3 + 0.95536396 3 0.91461200 -0.11136800 -0.07324712 + 0.28755094 0.18912326 + -0.30022386 + 1.08641063 2 0.31546177 -0.02881727 + 0.06819409 + 0.72060608 1 -1.52951361 +# +K GTH-PADE-q9 + 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 +# +Ca GTH-PADE-q10 + 4 6 + 0.39000000 2 -4.92814602 -1.23285409 + 3 + 0.28190948 2 12.35233956 -2.96571964 + 7.65745518 + 0.31034528 2 5.72242348 -0.39028860 + 0.92359141 + 0.90433011 1 0.01680633 +# +Ca GTH-PADE-q2 + 2 + 0.80000000 0 + 3 + 0.66973721 3 1.64501442 -0.59004546 0.07221571 + 1.52349082 -0.18646017 + 0.29599634 + 0.94647402 2 0.58547894 -0.05338365 + 0.12632878 + 0.52654998 1 -3.03232095 +# +Sc GTH-PADE-q11 + 4 6 1 + 0.38500000 2 7.42503638 -0.48985155 + 3 + 0.35970653 2 6.11958455 0.99282105 + -2.56345293 + 0.24323416 2 6.37661838 2.54239924 + -6.01641469 + 0.25294463 1 -8.02089177 +# +Sc GTH-PADE-q3 + 2 0 1 + 0.75000000 0 + 3 + 0.59707941 3 1.83576833 -0.67169514 0.34607449 + 1.73430939 -0.89356049 + 1.41848330 + 0.84799438 2 0.78412669 -0.10426371 + 0.24673297 + 0.45465318 1 -3.85924078 +# +Ti GTH-PADE-q12 + 4 6 2 + 0.38000000 2 7.54878947 -0.58837666 + 3 + 0.33423466 2 6.92573970 1.21689330 + -3.14200499 + 0.24241582 2 5.07908650 2.65559321 + -6.28428053 + 0.24294750 1 -9.12589591 +# +Ti GTH-PADE-q4 + 2 0 2 + 0.72000000 0 + 3 + 0.52841076 3 1.86661330 -0.55779994 0.89250253 + 1.44023325 -2.30443161 + 3.65817177 + 0.79114554 2 0.96791577 -0.11016023 + 0.26068669 + 0.40871178 1 -4.82645635 +# +V GTH-PADE-q13 + 4 6 3 + 0.37500000 2 4.94129058 -0.09644336 + 3 + 0.32665112 2 7.65939048 1.50745391 + -3.89222925 + 0.24640748 2 4.25623049 2.51062024 + -5.94121187 + 0.24079150 1 -8.82851757 +# +V GTH-PADE-q5 + 2 0 3 + 0.69000000 0 + 3 + 0.51470421 3 2.20866978 -0.73461318 0.75055919 + 1.89676307 -1.93793550 + 3.07637723 + 0.74350381 2 1.11575121 -0.12113126 + 0.28664887 + 0.37488959 1 -5.84163317 +# +Cr GTH-PADE-q14 + 3 6 5 + 0.37000000 2 5.11336166 -0.64681932 + 3 + 0.30601140 2 8.61783515 1.60252229 + -4.13769475 + 0.24108963 2 3.16158758 2.12679104 + -5.03290619 + 0.21957702 1 -11.15786828 +# +Cr GTH-PADE-q6 + 1 0 5 + 0.66000000 0 + 3 + 0.49857767 3 2.40075556 -0.80261251 0.72025801 + 2.07233658 -1.85969818 + 2.95217934 + 0.71976824 2 1.14555658 -0.11757619 + 0.27823604 + 0.35434060 1 -6.61587832 +# +Mn GTH-PADE-q15 + 4 6 5 + 0.36500000 2 6.74868332 -0.57656900 + 3 + 0.28075266 2 9.37953150 2.15929667 + -5.57528002 + 0.25453567 2 0.37117568 1.78710271 + -4.22905690 + 0.22142210 1 -12.11538453 +# +Mn GTH-PADE-q7 + 2 0 5 + 0.64000000 0 + 3 + 0.48124608 3 2.79903057 -0.96286281 0.62594958 + 2.48610107 -1.61619487 + 2.56562982 + 0.66930432 2 1.36877564 -0.13385695 + 0.31676337 + 0.32776314 1 -7.99541785 +# +Fe GTH-PADE-q16 + 4 6 6 + 0.36000000 2 5.39250667 -0.03006638 + 3 + 0.26926810 2 10.19372276 2.64717717 + -6.83498206 + 0.24768563 2 0.14561261 2.21217195 + -5.23495429 + 0.22302105 1 -12.02694100 +# +Fe GTH-PADE-q8 + 2 0 6 + 0.61000000 0 + 3 + 0.45448201 3 3.01664046 -1.00040646 0.79478164 + 2.58303836 -2.05211737 + 3.25763534 + 0.63890282 2 1.49964199 -0.13812935 + 0.32687369 + 0.30873177 1 -9.14535371 +# +Co GTH-PADE-q17 + 4 6 7 + 0.35500000 2 3.41839094 0.48207819 + 3 + 0.25914047 2 11.19522589 3.03867482 + -7.84582466 + 0.25142451 2 -0.55146375 1.96043557 + -4.63923731 + 0.22166454 1 -12.07535366 +# +Co GTH-PADE-q9 + 2 0 7 + 0.58000000 0 + 3 + 0.44045735 3 3.33497825 -1.11276628 0.75413363 + 2.87315017 -1.94716465 + 3.09102805 + 0.61004847 2 1.63400481 -0.15047260 + 0.35608316 + 0.29166058 1 -10.35880017 +# +Ni GTH-PADE-q10 + 2 0 8 + 0.56000000 0 + 3 + 0.42539870 3 3.61965071 -1.19635099 0.74622158 + 3.08896496 -1.92673583 + 3.05859831 + 0.58408076 2 1.74222007 -0.16325873 + 0.38634067 + 0.27811348 1 -11.60842823 +# +Ni GTH-PADE-q18 + 4 6 8 + 0.35000000 2 3.61031072 0.44963832 + 3 + 0.24510489 2 12.16113071 3.51625420 + -9.07892931 + 0.23474136 2 -0.82062357 2.54774737 + -6.02907069 + 0.21494950 1 -13.39506212 +# +Cu GTH-PADE-q1 + 1 + 0.58000000 0 + 3 + 0.84328288 3 0.97578662 0.31838619 -0.03250652 + -0.82206962 0.08393146 + -0.13323707 + 1.08954266 2 0.02457986 0.10522210 + -0.24900093 + 1.29160225 1 -0.06529208 +# +Cu GTH-PADE-q11 + 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-q12 + 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 +# +Zn GTH-PADE-q2 + 2 + 0.57000000 0 + 3 + 0.64071219 3 2.08855724 0.08453570 -0.22965773 + -0.21827024 0.59297371 + -0.94131659 + 0.96760483 2 0.16354600 0.09596150 + -0.22708635 + 1.33035200 1 0.01048578 +# +Zn GTH-PADE-q20 + 4 6 10 + 0.34000000 2 -0.62164886 1.27422289 + 3 + 0.23892824 2 0.30844368 12.35877752 + -15.95511318 + 0.23960139 2 -9.43744220 8.39596370 + -9.93423822 + 0.20656246 1 -14.03217427 +# +Ga GTH-PADE-q13 + 3 0 10 + 0.49000000 0 + 3 + 0.38471302 3 4.83177912 -1.64143552 0.69123928 + 4.23816829 -1.78477215 + 2.83323796 + 0.58613014 2 1.94052725 0.12666261 + -0.29973843 + 0.24080302 1 -15.79567538 +# +Ga GTH-PADE-q3 + 2 1 + 0.56000000 0 + 3 + 0.61079074 3 2.36932516 0.09644314 -0.13462450 + -0.24901512 0.34759896 + -0.55179624 + 0.70459583 2 0.74630529 0.21683799 + -0.51313234 + 0.98257967 1 0.07543656 +# +Ge GTH-PADE-q4 + 2 2 + 0.54000000 0 + 3 + 0.49374254 3 3.82689099 -0.42611775 -0.32795553 + 1.10023129 0.84677753 + -1.34421765 + 0.60106438 2 1.36251781 0.26511216 + -0.62736987 + 0.78836851 1 0.19120485 +# +As GTH-PADE-q5 + 2 3 + 0.52000000 0 + 3 + 0.45640025 3 4.56076106 -0.65545935 -0.33517391 + 1.69238876 0.86541531 + -1.37380421 + 0.55056168 2 1.81224664 0.27329186 + -0.64672658 + 0.68528272 1 0.31237276 +# +Se GTH-PADE-q6 + 2 4 + 0.51000000 0 + 3 + 0.43253108 3 5.14513084 -0.79473967 -0.33405137 + 2.05200900 0.86251693 + -1.36920317 + 0.47247252 2 2.85880607 0.24960384 + -0.59067050 + 0.61342013 1 0.43482888 +# +Br GTH-PADE-q7 + 2 5 + 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 +# +Kr GTH-PADE-q8 + 2 6 + 0.50000000 0 + 3 + 0.41075893 3 5.91119429 -0.76196004 -0.35573234 + 1.96737236 0.91849694 + -1.45806869 + 0.43025641 2 3.52435692 0.29208431 + -0.69119763 + 0.51712005 1 0.62922850 +# +Rb GTH-PADE-q1 + 1 + 1.09620685 2 0.84733274 -0.74812032 + 3 + 0.95569909 3 0.88746022 -0.34976454 -0.00164684 + 0.90308815 0.00425212 + -0.00675003 + 1.15668058 2 0.46173448 -0.14203355 + 0.33611273 + 0.66432256 1 -1.36293829 +# +Rb GTH-PADE-q9 + 3 6 + 0.49000000 2 4.50415106 -0.74101810 + 3 + 0.28230077 2 9.53632920 -3.67415744 + 9.48663373 + 0.30188614 2 2.20959243 -2.31371511 + 5.47524928 + 0.51489528 1 0.44937574 +# +Sr GTH-PADE-q10 + 4 6 + 0.48000000 2 5.57145509 -1.07996304 + 3 + 0.27544056 2 9.99513531 -3.61608019 + 9.33667892 + 0.30224313 2 3.16912572 -1.71111259 + 4.04923144 + 0.50204544 1 0.43872821 +# +Sr GTH-PADE-q2 + 2 + 1.01000000 2 0.68474888 -0.06212465 + 3 + 0.83756431 3 1.20039504 -0.35889978 -0.07706135 + 0.92667525 0.19897155 + -0.31585755 + 1.17417825 2 0.43998339 -0.00771915 + 0.01826685 + 0.74317548 1 -1.38699026 +# +Y GTH-PADE-q11 + 4 6 1 + 0.47500000 2 6.89262113 -1.44841137 + 3 + 0.25929613 2 11.06849407 -4.05874563 + 10.47963616 + 0.28851147 2 3.01907548 -1.80967898 + 4.28248210 + 0.50364209 2 0.33991901 -0.00795600 + 0.01804251 +# +Y GTH-PADE-q3 + 2 0 1 + 0.90000000 1 -0.34389132 + 3 + 0.78245699 3 1.52065466 -0.57489340 -0.04611453 + 1.48436836 0.11906721 + -0.18901334 + 1.00807397 2 0.79309422 -0.05899974 + 0.13961886 + 0.65385059 2 -1.25692979 0.03323415 + -0.07536797 +# +Zr GTH-PADE-q12 + 4 6 2 + 0.47000000 2 6.34261837 -1.73217100 + 3 + 0.26250960 2 11.10177456 -3.71411720 + 9.58980939 + 0.28881376 2 3.44681955 -1.78708731 + 4.22902044 + 0.58825239 2 0.33463695 0.08621617 + -0.19551990 +# +Zr GTH-PADE-q4 + 2 0 2 + 0.75000000 1 -0.78261098 + 3 + 0.64999821 3 1.73987747 -0.92494916 0.29407499 + 2.38820846 -0.75929835 + 1.20534876 + 0.87440769 2 1.01829381 -0.22321509 + 0.52822332 + 0.63066761 2 -1.17391058 -0.09356197 + 0.21217861 +# +Nb GTH-PADE-q13 + 3 6 4 + 0.46000000 2 6.49406426 -1.83768021 + 3 + 0.24868531 2 12.40267367 -4.40226810 + 11.36660736 + 0.27339385 2 3.77628144 -2.07243755 + 4.90428236 + 0.46303255 2 0.41535030 -0.03813977 + 0.08649287 +# +Nb GTH-PADE-q5 + 1 0 4 + 0.72400000 1 4.02105754 + 3 + 0.69970828 2 1.53265135 -0.55316427 + 1.42826399 + 0.84667164 2 0.60967518 -0.25218878 + 0.59678758 + 0.51607226 2 -2.69682992 0.74741000 + -1.69496657 +# +Mo GTH-PADE-q14 + 3 6 5 + 0.45000000 2 6.28568221 -2.23304572 + 3 + 0.25315413 2 12.32297742 -3.96895187 + 10.24778966 + 0.27580605 2 4.24039118 -1.98494381 + 4.69723438 + 0.58239730 2 0.40037465 0.13423957 + -0.30442674 +# +Mo GTH-PADE-q6 + 1 0 5 + 0.69900000 1 7.99586821 + 3 + 0.67812595 2 1.28960728 -0.38656751 + 0.99811301 + 0.80077140 2 0.30141227 -0.31338933 + 0.74161451 + 0.45338393 2 -2.80970771 3.00775463 + -6.82094635 +# +Tc GTH-PADE-q15 + 3 6 6 + 0.43000001 2 14.91001129 1.04638147 + 3 + 0.36972111 2 3.91740844 2.04044213 + -5.26839892 + 0.35777235 2 -0.27000007 1.57949660 + -3.73777116 + 0.51048733 2 -1.58670910 -0.49930056 + 1.13230724 +# +Tc GTH-PADE-q7 + 1 0 6 + 0.67300000 1 13.31538067 + 3 + 0.67761188 2 0.81921767 -0.13495785 + 0.34845968 + 0.78427538 2 0.02867266 -0.27820911 + 0.65836292 + 0.51988975 2 -5.98422427 -0.31829379 + 0.72182246 +# +Ru GTH-PADE-q16 + 3 6 7 + 0.43000000 2 6.78334301 -2.82156435 + 3 + 0.23670100 2 14.22994587 -4.75266850 + 12.27133730 + 0.25740571 2 4.84077984 -2.42467730 + 5.73783374 + 0.58946164 2 0.41983437 0.18382515 + -0.41687626 +# +Ru GTH-PADE-q8 + 1 0 7 + 0.64721429 1 8.68772333 + 3 + 0.62565612 2 1.63786602 -0.51484914 + 1.32933477 + 0.74642487 2 0.63901157 -0.27483407 + 0.65037612 + 0.44035802 2 -4.88336495 1.35098513 + -3.06374629 +# +Rh GTH-PADE-q17 + 3 6 8 + 0.42000000 2 15.22501231 0.41591144 + 3 + 0.35005185 2 4.71529244 2.24847003 + -5.80552464 + 0.35025339 2 -0.50469386 1.42536937 + -3.37303956 + 0.49694980 2 -1.68559431 -0.61192128 + 1.38770701 +# +Rh GTH-PADE-q9 + 1 0 8 + 0.62142857 1 5.39796233 + 3 + 0.59807882 2 2.24211131 -0.83330982 + 2.15159669 + 0.70958567 2 1.15527830 -0.29785195 + 0.70484635 + 0.36920687 2 -1.05305819 4.81701344 + -10.92395969 +# +Pd GTH-PADE-q10 + 0 0 10 + 0.59600000 1 5.20966476 + 3 + 0.58220422 2 2.41107608 -0.89811394 + 2.31892024 + 0.68878713 2 1.22725330 -0.32032214 + 0.75802053 + 0.44283523 2 -4.37713124 -0.18223540 + 0.41327105 +# +Pd GTH-PADE-q18 + 2 6 10 + 0.41000000 2 7.74080288 -3.49552344 + 3 + 0.22665064 2 15.68903474 -5.05860804 + 13.06126979 + 0.26538109 2 6.38482203 -1.11592132 + 2.64075183 + 0.46990217 2 0.62474589 0.10712927 + -0.24294634 +# +Ag GTH-PADE-q1 + 1 + 0.65000000 1 -2.37606096 + 3 + 1.01270456 3 0.89793134 0.28982424 0.00726736 + -0.74832297 -0.01876424 + 0.02978730 + 1.23584202 2 0.13008068 0.11726324 + -0.27749548 + 1.01615913 1 -0.03884235 +# +Ag GTH-PADE-q11 + 1 0 10 + 0.57000000 1 1.01705324 + 3 + 0.49890039 3 2.99028401 -1.51526425 0.53817162 + 3.91239548 -1.38955314 + 2.20584723 + 0.63000853 2 1.81396786 -0.55123072 + 1.30444997 + 0.38765955 2 -3.42007573 0.44975502 + -1.01994852 +# +Cd GTH-PADE-q12 + 2 0 10 + 0.55000000 1 2.38271306 + 3 + 0.49150479 3 3.20793247 -1.60378823 0.38651363 + 4.14096341 -0.99797391 + 1.58423446 + 0.59856481 2 1.94014994 -0.64058146 + 1.51589242 + 0.37787436 2 -4.19007193 0.33960669 + -0.77015558 +# +Cd GTH-PADE-q2 + 2 + 0.62500000 1 -1.79683799 + 3 + 0.82846467 3 1.48529241 0.16450606 -0.09953846 + -0.42475283 0.25700719 + -0.40798627 + 0.97287254 2 0.46920843 0.18936149 + -0.44811107 + 1.24094900 1 0.06541164 +# +In GTH-PADE-q13 + 2 1 10 + 0.53000000 1 2.39540385 + 3 + 0.47408054 3 3.55441064 -1.84126870 0.38183068 + 4.75413535 -0.98588258 + 1.56504008 + 0.55981945 2 2.22366425 -0.86006177 + 2.03527762 + 0.36048751 2 -4.56641372 0.34120718 + -0.77378515 +# +In GTH-PADE-q3 + 2 1 + 0.61000000 1 2.86577676 + 3 + 0.77060197 3 1.25619360 0.15385620 -0.06790534 + -0.39725499 0.17533083 + -0.27832906 + 0.85813160 2 0.49445864 0.16091263 + -0.38078878 + 1.08869090 1 0.12920778 +# +Sn GTH-PADE-q4 + 2 2 + 0.60500000 1 4.61091234 + 3 + 0.66354369 3 1.64879146 0.05498623 -0.14066273 + -0.14197384 0.36318961 + -0.57654563 + 0.74586492 2 0.76935544 0.18807652 + -0.44507028 + 0.94445897 1 0.22511508 +# +Sb GTH-PADE-q5 + 2 3 + 0.59000000 1 6.68022783 + 3 + 0.59768356 3 1.95147672 -0.01453812 -0.19191821 + 0.03753727 0.49553069 + -0.78663058 + 0.67212204 2 0.97031285 0.19722998 + -0.46673132 + 0.85655729 1 0.30010262 +# +Te GTH-PADE-q6 + 2 4 + 0.57500000 1 9.38708481 + 3 + 0.55645602 3 2.04689031 0.01136047 -0.21497109 + -0.02933260 0.55505297 + -0.88111927 + 0.61526187 2 1.03347754 0.20333245 + -0.48117240 + 0.80510072 1 0.31741073 +# +I GTH-PADE-q7 + 2 5 + 0.56000000 1 14.66182521 + 3 + 0.55283008 3 1.33805374 0.32333643 -0.11404312 + -0.83485108 0.29445806 + -0.46743768 + 0.56225147 2 0.67449617 0.24415947 + -0.57778677 + 0.79432495 1 0.22434543 +# +Xe GTH-PADE-q8 + 2 6 + 0.56000000 1 12.73427972 + 3 + 0.50737118 3 2.23645069 0.15629453 -0.27630330 + -0.40355073 0.71341207 + -1.13250655 + 0.54102371 2 1.13004299 0.31810090 + -0.75276413 + 0.72982111 1 0.28013078 +# +Cs GTH-PADE-q1 + 1 + 1.20000000 0 + 3 + 1.22473727 3 0.61152657 -0.09288578 -0.07173455 + 0.23983004 0.18521782 + -0.29402418 + 1.28047759 2 0.24489277 -0.09604275 + 0.22727863 + 1.10752212 1 -0.54216260 +# +Cs GTH-PADE-q9 + 3 6 + 0.54000000 2 35.23443810 -3.31807009 + 4 + 0.45682103 2 -0.28237849 1.07705949 + -2.78095565 + 0.36246700 2 -2.69673321 0.96809883 + -2.29093996 + 0.76146205 1 0.18375440 + 0.33350703 1 -17.94825944 +# +Ba GTH-PADE-q10 + 4 6 + 0.54000000 2 24.47865325 -2.50084994 + 4 + 0.51477613 2 1.04672903 0.37847454 + -0.97721707 + 0.37519011 2 -0.20243912 -0.28749217 + 0.68033065 + 0.66540319 1 0.37841850 + 0.30492043 1 -18.79520777 +# +Ba GTH-PADE-q2 + 2 + 1.20000000 0 + 3 + 1.01618684 3 0.92259259 -0.29570030 -0.08135711 + 0.76349489 0.21006316 + -0.33346493 + 1.24987991 2 0.44716819 -0.06384326 + 0.15108073 + 0.93715823 1 -0.71893382 +# +La GTH-PADE-q11 + 4 6 1 + 0.53500000 2 19.90930823 -1.47483023 + 4 + 0.55177542 2 1.29327192 0.43447877 + -1.12181937 + 0.47630806 3 1.17252682 0.35023609 0.00887640 + -0.82880986 -0.02100539 + 0.02985728 + 0.62667220 1 0.32837704 + 0.29931017 1 -18.26943896 +# +Ce GTH-PADE-q12 + 4 6 0 2 + 0.53500000 2 18.84746984 -0.76563607 + 4 + 0.52179048 2 1.32161643 0.65857911 + -1.70044394 + 0.47032440 2 0.97264078 0.61330161 + -1.45133651 + 0.70359268 1 0.07424079 + 0.30671668 1 -17.21478997 +# +Pr GTH-PADE-q13 + 4 6 0 3 + 0.53208333 2 18.42473909 -0.65766893 + 4 + 0.52684996 2 1.01262106 0.66537143 + -1.71798165 + 0.45889736 2 1.11706004 0.78265878 + -1.85210872 + 0.74760989 1 0.01757109 + 0.30077296 1 -17.89711891 +# +Nd GTH-PADE-q14 + 4 6 0 4 + 0.52916670 2 17.81503043 -0.59479767 + 4 + 0.50299986 2 1.52910988 0.83413680 + -2.15373194 + 0.46701290 2 0.72155346 0.69619548 + -1.64749920 + 0.32528958 1 -0.54324017 + 0.29474281 1 -18.52022760 +# +Pm GTH-PADE-q15 + 4 6 0 5 + 0.52625000 2 18.25172292 -0.49210744 + 4 + 0.48987856 2 1.30897757 0.97124774 + -2.50775088 + 0.47226017 2 0.16051238 0.66146221 + -1.56530528 + 0.47370914 1 -0.42995241 + 0.29152652 1 -19.30505668 +# +Sm GTH-PADE-q16 + 4 6 0 6 + 0.52333337 2 17.20679172 -0.53280292 + 4 + 0.47967676 2 1.72363519 1.02996853 + -2.65936731 + 0.49059775 2 -0.08240311 0.46948681 + -1.11100858 + 0.47084026 1 -0.41063034 + 0.28404049 1 -19.98429201 +# +Eu GTH-PADE-q17 + 4 6 0 7 + 0.52041668 2 17.37351625 -0.64846778 + 4 + 0.46904261 2 1.76363790 1.12972280 + -2.91693172 + 0.44590722 2 0.51804594 0.90228057 + -2.13518555 + 0.49003840 1 -0.42611996 + 0.27840128 1 -20.94652763 +# +Gd GTH-PADE-q18 + 4 6 0 8 + 0.51750004 2 17.51255640 -0.71953420 + 4 + 0.46201372 2 1.55185591 1.18850339 + -3.06870256 + 0.45695327 2 -0.05834713 0.71741382 + -1.69771095 + 0.48236813 1 -0.56260077 + 0.27338980 1 -21.92349011 +# +Tb GTH-PADE-q19 + 4 6 0 9 + 0.51458335 2 17.60361623 -0.82808004 + 4 + 0.44869440 2 1.71848088 1.33046245 + -3.43523929 + 0.42422013 2 0.56239978 1.17553634 + -2.78182671 + 0.48280866 1 -0.62580219 + 0.26825995 1 -22.91169709 +# +Dy GTH-PADE-q20 + 4 6 0 10 + 0.51166666 2 16.99433138 -0.95529792 + 4 + 0.44059045 2 1.94031950 1.37870375 + -3.55979777 + 0.43464206 2 0.01431536 0.86469334 + -2.04623793 + 0.46722880 1 -0.66892417 + 0.26167045 1 -23.92235817 +# +Ho GTH-PADE-q21 + 4 6 0 11 + 0.50875002 2 16.78157003 -1.17351448 + 4 + 0.43221176 2 2.05279689 1.42314101 + -3.67453429 + 0.42013792 2 0.25329464 0.99529117 + -2.35528878 + 0.44713057 1 -0.74286267 + 0.25499226 1 -25.19721081 +# +Er GTH-PADE-q22 + 4 6 0 12 + 0.50583333 2 17.10529281 -1.43095318 + 4 + 0.41994801 2 2.14450257 1.54307528 + -3.98420323 + 0.41445530 2 0.05408736 0.96959341 + -2.29447680 + 0.41838497 1 -0.99900632 + 0.24912591 1 -26.69680936 +# +Tm GTH-PADE-q23 + 4 6 0 13 + 0.50291669 2 17.24729254 -1.62769708 + 4 + 0.41337286 2 1.94719583 1.59627195 + -4.12155644 + 0.40992301 2 -0.09449281 0.93984837 + -2.22408718 + 0.39287009 1 -1.35330770 + 0.24391696 1 -28.10415875 +# +Yb GTH-PADE-q24 + 4 6 0 14 + 0.50000000 2 17.35714421 -1.77391642 + 4 + 0.40230918 2 2.12077095 1.86019003 + -4.80298999 + 0.41435774 2 -0.92321216 0.70931244 + -1.67853959 + 0.44402468 1 -0.88996733 + 0.23829829 1 -29.93285367 +# +Lu GTH-PADE-q25 + 4 6 1 14 + 0.49700000 2 17.03705292 -1.66161023 + 4 + 0.39120615 2 2.18467779 2.10393860 + -5.43234610 + 0.39389567 2 -0.71981878 1.15101512 + -2.72379890 + 0.43651827 1 -1.17324513 + 0.23262926 1 -31.85226177 +# +Hf GTH-PADE-q12 + 4 6 2 + 0.56000000 2 5.13480056 0.52919062 + 3 + 0.42281035 3 2.56444209 2.32910852 0.27075363 + -6.01373234 -0.69908286 + 1.10975964 + 0.47268130 2 -1.02527490 0.79129612 + -1.87254839 + 0.42638752 2 1.45936326 2.32948018 + -5.28276448 +# +Ta GTH-PADE-q13 + 4 6 3 + 0.55000000 2 4.54623627 0.77942234 + 3 + 0.42185350 3 2.70813558 2.24282880 0.23120613 + -5.79095906 -0.59697167 + 0.94766314 + 0.46134516 2 -0.72485277 0.93609767 + -2.21521141 + 0.41099434 2 1.34849472 2.37542018 + -5.38694662 +# +Ta GTH-PADE-q5 + 2 0 3 + 0.74400000 1 3.62311645 + 3 + 0.58180113 2 2.00533833 -1.17236605 + 3.02703613 + 0.77064628 2 0.51856664 -0.50091380 + 1.18537841 + 0.53436996 2 -2.20220040 0.73493457 + -1.66667495 +# +W GTH-PADE-q14 + 4 6 4 + 0.54000000 2 4.80025094 0.90154434 + 3 + 0.41856963 3 2.69220433 2.33255747 0.29723855 + -6.02263750 -0.76746663 + 1.21831550 + 0.44955492 2 -0.70208426 1.03602407 + -2.45168043 + 0.39960167 2 1.17743639 2.44891670 + -5.55362106 +# +W GTH-PADE-q6 + 2 0 4 + 0.71900000 1 4.05844991 + 3 + 0.58246289 2 2.16116556 -1.06177835 + 2.74149991 + 0.74230741 2 0.60097339 -0.54932611 + 1.29994284 + 0.53495887 2 -2.51706347 0.34797654 + -0.78913661 +# +Re GTH-PADE-q15 + 4 6 5 + 0.53000000 2 5.59266028 0.94395680 + 3 + 0.40325199 3 2.76072043 2.47732079 0.21194880 + -6.39641476 -0.54724946 + 0.86873158 + 0.44095069 2 -0.90054631 1.06118049 + -2.51121137 + 0.39039544 2 0.87525142 2.50135628 + -5.67254285 +# +Re GTH-PADE-q7 + 2 0 5 + 0.69300000 1 8.18081618 + 3 + 0.50981621 2 2.26937936 -1.36659354 + 3.52852934 + 0.74583906 2 0.49669329 -0.39123421 + 0.92582911 + 0.50095420 2 -3.68962967 0.83544051 + -1.89460099 +# +Os GTH-PADE-q16 + 4 6 6 + 0.52000000 2 5.61307299 0.92195476 + 3 + 0.41057830 3 2.78575826 2.59185074 0.54822025 + -6.69212983 -1.41549860 + 2.24703437 + 0.42239546 2 -0.59000550 1.27547446 + -3.01832347 + 0.38025200 2 0.88013282 2.52796761 + -5.73289168 +# +Os GTH-PADE-q8 + 2 0 6 + 0.66700000 1 9.44045936 + 3 + 0.51030708 2 2.40236688 -1.17998407 + 3.04670577 + 0.71755329 2 0.49952321 -0.44509384 + 1.05328427 + 0.48758605 2 -4.14203471 0.73468110 + -1.66610013 +# +Ir GTH-PADE-q17 + 4 6 7 + 0.51000000 2 4.90450946 1.31378645 + 3 + 0.40446887 3 3.24327835 2.83328456 0.72142882 + -7.31550927 -1.86272120 + 2.95697824 + 0.41142571 2 -0.38057445 1.48088044 + -3.50440273 + 0.37642813 2 0.75431547 2.59088743 + -5.87558042 +# +Ir GTH-PADE-q9 + 2 0 7 + 0.64100000 1 10.72001591 + 3 + 0.50996044 2 2.44599887 -1.08871009 + 2.81103736 + 0.68497052 2 0.46179182 -0.55134721 + 1.30472564 + 0.47174528 2 -4.54548411 0.72115617 + -1.63542847 +# +Pt GTH-PADE-q10 + 1 0 9 + 0.61600000 1 11.02741707 + 3 + 0.52013211 2 2.44743006 -1.02260695 + 2.64035978 + 0.65897566 2 0.40845297 -0.69628711 + 1.64771604 + 0.45124318 2 -4.55229454 0.92706936 + -2.10239568 +# +Pt GTH-PADE-q18 + 3 6 9 + 0.50000000 2 5.44583159 1.15638204 + 3 + 0.40994150 3 2.99436565 2.88489700 1.03520925 + -7.44877202 -2.67289879 + 4.24309529 + 0.39865199 2 -0.22518140 1.59606293 + -3.77697426 + 0.36796397 2 0.63206655 2.53790667 + -5.75543134 +# +Au GTH-PADE-q1 + 1 + 0.65000000 2 -1.96371223 -1.69812291 + 2 + 0.91930757 3 1.53959915 0.18155717 -0.19323771 + -0.46877861 0.49893761 + -0.79203890 + 1.14035080 3 0.47122943 0.21024830 -0.06235977 + -0.49753827 0.14757016 + -0.20975780 +# +Au GTH-PADE-q11 + 1 0 10 + 0.59000000 1 11.60442790 + 3 + 0.52117975 2 2.53861359 -1.04613664 + 2.70111320 + 0.63061306 2 0.39485270 -0.86959213 + 2.05783056 + 0.44070643 2 -4.71906966 0.72777081 + -1.65042907 +# +Hg GTH-PADE-q12 + 2 0 10 + 0.57000000 1 2.13457183 + 3 + 0.52180188 2 3.29392021 -1.80519780 + 4.66100069 + 0.62164790 2 2.10096040 -0.71415047 + 1.68998846 + 0.40189401 2 -1.66988578 1.09060737 + -2.47326503 +# +Hg GTH-PADE-q2 + 2 + 0.64000000 1 -3.29632880 + 3 + 0.81210780 3 1.76504143 0.18053035 -0.19516558 + -0.46612737 0.50391537 + -0.79994085 + 1.05371378 2 0.47405588 0.22473320 + -0.53181582 + 1.10000000 1 0.12063831 +# +Tl GTH-PADE-q13 + 2 1 10 + 0.55000000 1 7.30188582 + 3 + 0.50242266 2 3.32656022 -1.68141322 + 4.34139027 + 0.57201594 2 1.27280729 -1.26443781 + 2.99220598 + 0.39318504 2 -3.20065227 1.32653373 + -3.00829573 +# +Tl GTH-PADE-q3 + 2 1 + 0.63000000 1 -1.23584552 + 3 + 0.75400547 3 1.87576571 0.11761462 -0.19062668 + -0.30367964 0.49219597 + -0.78133689 + 0.90374170 2 0.75966830 0.24793467 + -0.58672051 + 1.06351212 1 0.24761396 +# +Pb GTH-PADE-q4 + 2 2 + 0.61750000 1 0.75314257 + 3 + 0.70525860 3 1.97992741 0.06388872 -0.19665860 + -0.16495996 0.50777033 + -0.80606040 + 0.84664105 2 0.86442030 0.22860106 + -0.54096885 + 0.97193857 1 0.37496708 +# +Bi GTH-PADE-q5 + 2 3 + 0.60500000 1 6.67943714 + 3 + 0.67885795 3 1.37763378 0.19895396 -0.11491910 + -0.51369691 0.29671983 + -0.47102814 + 0.79867267 2 0.65557809 0.17026993 + -0.40293219 + 0.93468255 1 0.37847579 +# +Po GTH-PADE-q6 + 2 4 + 0.59250000 1 10.41173070 + 3 + 0.64794961 3 1.14420296 0.28499406 -0.08280174 + -0.73585149 0.21379318 + -0.33938616 + 0.74894708 2 0.59456184 0.14942108 + -0.35359482 + 0.88046840 1 0.43323228 +# +At GTH-PADE-q7 + 2 5 + 0.58000000 1 13.52041116 + 3 + 0.62782694 3 0.94555652 0.37409257 -0.04645981 + -0.96590285 0.11995872 + -0.19042856 + 0.70982320 2 0.52707805 0.13472635 + -0.31882073 + 0.83836499 1 0.46894787 +# +Rn GTH-PADE-q8 + 2 6 + 0.57000000 1 14.62918461 + 3 + 0.61518195 3 0.98183224 0.40238854 -0.02938821 + -1.03896274 0.07588004 + -0.12045583 + 0.67669721 2 0.61227859 0.14541822 + -0.34412231 + 0.78833715 1 0.55774596 +# +################################################################################ +# +# PBE functional +# +################################################################################ +# +H GTH-PBE-q1 1 0.20000000 2 -4.17890044 0.72446331 0 # -C GTH-PBE - 4 2 +He GTH-PBE-q2 + 2 + 0.20000000 2 -9.12214383 1.70270770 + 0 +# +Li GTH-PBE-q3 + 3 + 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 + 0 +# +Be GTH-PBE-q4 + 4 + 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 + 0 +# +B GTH-PBE-q3 + 2 1 + 0.41899146 2 -5.85946171 0.90375643 + 2 + 0.37132046 1 6.29728018 + 0.36456309 0 +# +C GTH-PBE-q4 2 2 0.33847124 2 -8.80367398 1.33921085 2 - 0.30257575 1 9.62248666 + 0.30257575 1 9.62248665 0.29150694 0 # -N GTH-PBE - 4 3 +N GTH-PBE-q5 2 3 - 0.28379052 2 -12.41522559 1.86809593 + 0.28379052 2 -12.41522559 1.86809592 2 0.25540500 1 13.63026257 0.24549453 0 # -O GTH-PBE - 4 4 +O GTH-PBE-q6 2 4 0.24455430 2 -16.66721480 2.48731132 2 0.22095592 1 18.33745811 0.21133247 0 # -Mg GTH-PBE-q10 GTH-PBE - 6 6 +F GTH-PBE-q7 + 2 5 + 0.21492959 2 -21.57302836 3.19977615 + 2 + 0.19468402 1 23.74354045 + 0.18615608 0 +# +Ne GTH-PBE-q8 + 2 6 + 0.19000000 2 -27.12015973 4.36044962 + 2 + 0.17605938 2 28.17737082 0.83365601 + -1.07624528 + 0.19547452 1 -0.23629360 +# +Na GTH-PBE-q9 + 3 6 + 0.23652322 2 0.29510499 -0.91388488 + 2 + 0.14356046 1 34.60149228 + 0.12993224 1 -14.27746168 +# +Mg GTH-PBE-q10 4 6 0.19275787 2 -20.57539077 3.04016732 2 0.14140682 1 41.04729209 0.10293187 1 -9.98562566 # -Mg GTH-PBE-q10-soft - 6 6 - 4 6 - 0.18000000 2 -34.85565578 -6.20759009 - 2 - 0.18000000 1 34.12080876 - 0.18000000 1 6.99458419 -# Mg GTH-PBE-q2 - 6 6 2 0.57696017 1 -2.69040744 2 @@ -824,8 +2089,15 @@ Mg GTH-PBE-q2 0.92534825 0.70715728 1 0.83115848 # -Si GTH-PBE - 6 8 +Al GTH-PBE-q3 + 2 1 + 0.45000000 1 -7.55476126 + 2 + 0.48743529 2 6.95993832 -1.88883584 + 2.43847659 + 0.56218949 1 1.86529857 +# +Si GTH-PBE-q4 2 2 0.44000000 1 -6.26928833 2 @@ -833,8 +2105,7 @@ Si GTH-PBE 3.49378060 0.49794218 1 2.43127673 # -P GTH-PBE - 6 9 +P GTH-PBE-q5 2 3 0.43000000 1 -5.87594327 2 @@ -842,8 +2113,7 @@ P GTH-PBE 4.48021042 0.44829838 1 3.05606416 # -S GTH-PBE - 6 10 +S GTH-PBE-q6 2 4 0.42000000 1 -5.98626038 2 @@ -851,15 +2121,50 @@ S GTH-PBE 5.47617957 0.40948048 1 3.70089057 # -Ca GTH-PBE-q10 GTH-PBE - 8 12 +Cl GTH-PBE-q7 + 2 5 + 0.41000000 1 -6.39208181 + 2 + 0.33953864 2 15.21898983 -4.93452321 + 6.37044208 + 0.37847416 1 4.33877527 +# +Ar GTH-PBE-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31881468 2 17.25203807 -5.58548836 + 7.21083447 + 0.35337019 1 4.97421551 +# +Ca GTH-PBE-q10 4 6 0.39000000 2 -4.16707222 -1.58379781 3 0.28935572 2 20.53187635 -7.12978578 9.20451387 - 0.32788206 2 5.80560513 -0.42875337 + 0.32788206 2 5.80560513 -0.42875336 0.50730782 0.67961713 1 0.05806826 # -################################################################################ +Ti GTH-PBE-q12 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087501 + -10.49616087 + 0.24331694 1 -9.40665268 +# +Zr GTH-PBE-q12 + 4 6 2 + 0.47000000 2 7.79605677 -1.89321030 + 3 + 0.25982885 2 23.38087417 -8.57193933 + 11.06632609 + 0.28896899 2 8.59276581 -5.37735808 + 6.36257589 + 0.58124504 2 0.02781064 0.27686186 + -0.31393184 +#