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142 lines
5.4 KiB
Text
142 lines
5.4 KiB
Text
################################################################################
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#
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# Non-linear core corrected pseudopotentials of Goedecker, Teter and Hutter (GTH)
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# -----------------------------------------------------
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#
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# History: - Creation (06/2013)
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#
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# Literature: - A. Willand, Y. O. Kvashnin, L. Genovese, A. Vazquez-Mayagoitia,
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# A. K. Deb, A. Sadeghi, T. Deutsch, and S. Goedecker,
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# J. Chem. Phys. 138, 104109 (2013)
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# - S. Goedecker, M. Teter, and J. Hutter,
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# Phys. Rev. B 54, 1703 (1996)
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# - C. Hartwigsen, S. Goedecker, and J. Hutter,
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# Phys. Rev. B 58, 3641 (1998)
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#
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# GTH-potential format:
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#
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# Element symbol Name of the potential Alias names
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# n_elec(s) n_elec(p) n_elec(d) ...
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# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
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# NLCC n_nlcc
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# r_core n_core c_core
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# nprj
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# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1))
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# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2))
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# . . .
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# . . .
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# . . .
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# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
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# i=1,nprj_ppnl(nprj))
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#
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# n_elec : Number of electrons for each angular momentum quantum number
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# (electronic configuration -> s p d ...)
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# r_loc : Radius for the local part defined by the Gaussian function
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# exponent alpha_erf
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# nexp_ppl : Number of the local pseudopotential functions
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# cexp_ppl : Coefficients of the local pseudopotential functions
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# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
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# r : Radius of the non-local part for angular momentum quantum number l
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# defined by the Gaussian function exponents alpha_prj_ppnl
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# nprj_ppnl: Number of the non-local projectors for the angular momentum
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# quantum number l
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# hprj_ppnl: Coefficients of the non-local projector functions
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#
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# Calculation of c_core from values given in A. Willand et al.
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#
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# c_core(CP2K) = c_core(Willand) * 4Pi * (Z-Zion)/(SQRT(2Pi)*r_core)^3
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#
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################################################################################
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#
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# PBE functional
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#
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################################################################################
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#
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Al GTH-NLCC-PBE-q3 GTH-NLCC-PBE
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2 1
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0.35000000 2 -1.20404111 -2.14848844
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NLCC 1
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0.487749457320947 1 26.6661157296629
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2
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0.46845918 2 2.69261923 0.00000000
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2.15425102
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0.54697362 1 2.13803860
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B GTH-NLCC-PBE-q3 GTH-NLCC-PBE
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2 1
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0.43249960 2 -4.26853158 0.59951279
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NLCC 1
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0.333523099251602 1 18.6519880515354
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1
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0.37147150 1 6.30164101
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C GTH-NLCC-PBE-q4 GTH-NLCC-PBE
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2 2
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0.31478662 2 -6.92377020 0.96359690
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NLCC 1
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0.274399357915869 1 58.7058349842360
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2
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0.30228391 1 9.57595383
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0.36878252 1 -0.00996437
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Cl GTH-NLCC-PBE-q7 GTH-NLCC-PBE
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2 5
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0.32000000 1 -0.27448290
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NLCC 1
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0.42147846 1 31.2490172184
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2
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0.32659110 2 4.20335702 0.00000000
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4.55651710
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0.36756872 1 4.22907835
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F GTH-NLCC-PBE-q7 GTH-NLCC-PBE
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2 5
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0.20610323 2 -19.86716500 2.79308907
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NLCC 1
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0.171542709683482 1 193.635582221771
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1
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0.19518097 1 23.47047311
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H GTH-NLCC-PBE-q1 GTH-NLCC-PBE
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1
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0.20000000 2 -4.07311634 0.68070153
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0
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N GTH-NLCC-PBE-q5 GTH-NLCC-PBE
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2 3
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0.24179589 2 -10.04328500 1.39719020
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NLCC 1
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0.246115465086927 1 70.6868378070653
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2
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0.25696561 1 12.96801666
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0.15685548 1 -0.73452991
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O GTH-NLCC-PBE-q6 GTH-NLCC-PBE
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2 4
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0.26099935 2 -14.15180600 1.97829510
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NLCC 1
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0.252338420313492 1 44.0109866619909
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2
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0.22308282 1 18.37181432
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0.26844098 1 0.10003633
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P GTH-NLCC-PBE-q5 GTH-NLCC-PBE
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2 3
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0.34000000 2 -1.62258310 -0.72412131
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NLCC 1
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0.398676358021430 1 57.5022588665043
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2
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0.38208906 2 3.47753509 -0.01266608
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3.47461367
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0.43410975 1 3.37859278
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S GTH-NLCC-PBE-q6 GTH-NLCC-PBE
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2 4
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0.33000000 2 1.49042820 -0.73313881
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NLCC 1
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0.386218088400348 1 79.6359982164901
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2
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0.37045712 2 6.18604810 0.00000000
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2.57760787
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0.39772434 1 3.89113272
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Si GTH-NLCC-PBE-q4 GTH-NLCC-PBE
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2 2
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0.33000000 2 -0.07845999 -0.79378214
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NLCC 1
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0.442792079831528 1 38.1776559763904
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2
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0.42179461 2 2.87392223 0.02558827
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2.59458148
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0.48800255 1 2.47962806
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#
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