mirror of https://github.com/abinit/abinit.git
58 lines
2.2 KiB
Markdown
58 lines
2.2 KiB
Markdown
This file contains information about the use of spin-orbit
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for format pspcod=5 of pseudopotentials.
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The first line containing Haman grid parameters must be completed by
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an information about the spin-orbit format of the pseudopotential.
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So, one replaces:
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2.508991628593723E-4 0.0125 r1,al
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by
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2.508991628593723E-4 0.0125 2 r1,al,pspso
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pspso is 1 for non spin-orbit (optional),
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2 for spin-orbit
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The next lines describing the number of projectors and some of their
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characteristics must be duplicated, as soon as l/=0.
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The number of projectors must be 2.
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So, one replaces
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0 0 0 1 2.76 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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1 0 0 1 3.91 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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2 0 0 1 1.57 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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by
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0 0 0 1 2.76 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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1 0 0 2 3.91 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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1 0 0 2 3.91 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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2 0 0 2 1.57 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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2 0 0 2 1.57 l,e99.0,e99.9,nproj,rcpsp
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.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
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The pseudopotentials and pseudowavefunctions are then entered,
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in the order s, p1/2, p3/2, d3/2, d5/2, f5/2, f7/2.
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The local potential is specified by lloc with the following values:
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lloc=0 refers to the s potential
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lloc=1 refers to the p3/2 potential
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lloc=2 refers to the d5/2 potential
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lloc=3 refers to the f7/2 potential
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lloc=-1 refers to the p1/2 potential
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lloc=-2 refers to the d3/2 potential
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lloc=-3 refers to the f5/2 potential
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