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10 lines
612 B
Plaintext
10 lines
612 B
Plaintext
HGH psp for Bismuth, from PRB58, 3641 (1998) paper - with spin-orbit reduced by a factor of 2 !!!
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83 5 980509 zatom,zion,pspdat
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3 1 2 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.605000 6.679437 0 0 0 rloc, c1, c2, c3, c4
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0.678858 1.377634 -.513697 -.471028 rs, h11s, h22s, h33s
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0.798673 0.655578 -.402932 0 rp, h11p, h22p, h33p
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0.152657 -.011567 0 k11p, k22p, k33p
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0.934683 0.378476 0 0 rd, h11d, h23d, h33d
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0.0146085 0 0 k11d, k22d, k33d
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