mirror of
https://github.com/triqs/dft_tools
synced 2024-12-25 13:53:40 +01:00
40 lines
515 B
Plaintext
40 lines
515 B
Plaintext
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ADDGRID = TRUE
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ALGO = NORMAL
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EDIFF = 0.00001
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EDIFFG = -0.01
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EMAX = 13.0
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EMIN = -3.0
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ENCUT = 500
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IBRION = -1
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ICHARG = 11
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ISIF = 2
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ISMEAR = -5
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ISPIN = 1
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ISYM = -1
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LASPH = FALSE
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LCHARG = TRUE
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LDAU = FALSE
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LDAUJ = 0 0 0 0 0
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LDAUL = 0 2 0 0 0
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LDAUTYPE = 2
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LDAUU = 0 6.2 0 0 0
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LMAXMIX = 6
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LORBIT = 0
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LREAL = Auto
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ROPT = 1e-3 1e-3 1e-3
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LWAVE = FALSE
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NEDOS = 1001
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NELM = 100
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NELMDL = -9
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NELMIN = 5
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NPAR = 4
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NSIM = 1
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NSW = 0
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POTIM = 0.1
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PREC = Accurate
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SIGMA = 0.05
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SMASS = 0.5
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SYMPREC = 1.0e-12
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LOCPROJ = 5 6 7 8 : d : Hy
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