################################################################################ # # 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 #