41 lines
1.2 KiB
Plaintext
41 lines
1.2 KiB
Plaintext
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Title: InSb bulk
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Mode: bulk
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**** lattice vectors *********************
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INSERTCELL
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* atomic number cartesian or internal coordinates
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INSERTATOMS
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*** GENERAL OPTIONS ***********************
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Density of states:F ,Band structure:F
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Treat non-MT potential in second variation:F
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Force calculation:F
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Geometry optimization:F
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Screened exchange:F
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Frequency calculation:F
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Spin-Orbit coupling:F ,self-consistent:F, option:default
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%%%P matrix calculation:F, Longitudinal form:F, MCD:F
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P matrix calculation:F, Longitudinal form:F
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L matrix calculation:F, option:default
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*******************************************
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star-function cut-off: 8.0
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jspins=1
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nwin=1
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plane-wave cut off: 3.60
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SPA = 15
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In rmt=2.50 ncore=12 lmt=8
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Sb rmt=2.60 ncore=14 lmt=8 0 0 0.2 0
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*** SPECIAL K-POINTS **********************
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Include time-reversal symmetry:T
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Division along axis (each window new line)
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KPPRA = 8000
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Tedrahedron method:T
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gauss=T 0.0010
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*** MIXING OPTIONS ***********************
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(B)royden or (S)traight mixing for density:B
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Maximum number of iterations: 40
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Mixing parameter: .1
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Convergency: 0.05
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**** OPTIONS FOR SPIN-POLARIZED CASE ****
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spin-options:default
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**** ADVANCED SETTINGS ******************
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advanced setup:default
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