mirror of
https://github.com/triqs/dft_tools
synced 2024-11-15 02:23:49 +01:00
44 lines
560 B
Plaintext
44 lines
560 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 = -0.002
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EMAX = 13.0
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EMIN = -2.0
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ENCUT = 550
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ENAUG = 1100
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IBRION = -1
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ICHARG = 1
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ISIF = 4
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ISMEAR = -5
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ISPIN = 1
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ISYM = -1
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LASPH = TRUE
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LCHARG = TRUE
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LDAU = False
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LDAUJ = 0 1.0 0 0 0
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LDAUL = -1 2 -1
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LDAUTYPE = 1
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LDAUU = 0 5.0 0 0 0
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LDAUPRINT = 1
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LMAXMIX = 6
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LORBIT = 0
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LREAL = False
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ROPT = 1e-3 1e-3 1e-3
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LWAVE = FALSE
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NBANDS = 32
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NEDOS = 501
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NELM = 100
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NELMDL = -7
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NELMIN = 7
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NPAR = 1
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NSIM = 8
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NSW = 0
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POTIM = 0.4
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PREC = Accurate
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SIGMA = 0.1
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SMASS = 0.5
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SYMPREC = 1.0e-6
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# Projectors
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LOCPROJ = 2 : d : Pr 1
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