mirror of
https://github.com/triqs/dft_tools
synced 2024-06-26 15:12:18 +02:00
50 lines
612 B
Plaintext
50 lines
612 B
Plaintext
ADDGRID = TRUE
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AMIX = 0.1
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AMIN = 0.01
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BMIX = 0.0001
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#IMIX = 1
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#MIXFIRST = 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 = 600
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ENAUG = 1100
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IBRION = -1
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ICHARG = 5
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ISIF = 4
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ISMEAR = 2
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ISPIN = 2
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ISYM = -1
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LASPH = TRUE
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LCHARG = TRUE
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LDAU = True
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LDAUJ = 0
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LDAUL = 3
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LDAUTYPE = 2
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LDAUU = 0.0
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LDAUPRINT = 2
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LMAXMIX = 6
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LORBIT = 13
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LREAL = False
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ROPT = 1e-3 1e-3 1e-3
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LWAVE = TRUE
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MAGMOM = 1.1
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#NBANDS = 16
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NEDOS = 501
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NELM = 100
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NELMDL = -7
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NELMIN = 1
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NPAR = 4
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NSIM = 1
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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 = 1 : f : Pr 1
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