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12 lines
811 B
Plaintext
12 lines
811 B
Plaintext
Hartwigsen-Goedecker-Hutter psp for Zr, from PRB58, 3641 (1998)
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40 12 010605 zatom,zion,pspdat
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3 1 2 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.470000 15.782342 0.433648 0.000000 0.000000 rloc, c1, c2, c3, c4
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0.396540 2.571767 -4.714509 0.000000 rs, h11s, h22s, h33s
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0.388558 -0.794123 -3.172114 0.000000 rp, h11p, h22p, h33p
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0.301247 -0.098654 0.000000 k11p, k22p, k33p
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0.520496 -1.548402 0.826127 0.000000 rd, h11d, h22d, h33d
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0.013187 -0.010136 0.000000 k11d, k22d, k33d
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0.000000 0.000000 0.000000 0.000000 rf, h11f, h22f, h33f
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0.000000 0.000000 0.000000 k11f, k22f, k33f
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