54 lines
2.3 KiB
Plaintext
54 lines
2.3 KiB
Plaintext
# Startparameter for this run:
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NWRITE = 2 write-flag & timer
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PREC = normal normal or accurate (medium, high low for compatibility)
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ISTART = 0 job : 0-new 1-cont 2-samecut
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ICHARG = 2 charge: 1-file 2-atom 10-const
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ISPIN = 1 spin polarized calculation?
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LSORBIT = F spin-orbit coupling
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INIWAV = 1 electr: 0-lowe 1-rand 2-diag
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# Electronic Relaxation 1
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ENCUT = 600.0 eV #Plane wave energy cutoff
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ENINI = 600.0 initial cutoff
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NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
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EDIFF = 0.1E-05 stopping-criterion for ELM
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# Ionic relaxation
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EDIFFG = 0.1E-02 stopping-criterion for IOM
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NSW = 0 number of steps for IOM
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NBLOCK = 1; KBLOCK = 1 inner block; outer block
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IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG #No ion relaxation with -1
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NFREE = 0 steps in history (QN), initial steepest desc. (CG)
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ISIF = 2 stress and relaxation # 2: F-yes Sts-yes RlxIon-yes cellshape-no cellvol-no
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IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb # 10: TMPCAR stored in memory rather than file
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POTIM = 0.5000 time-step for ionic-motion
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TEBEG = 3500.0; TEEND = 3500.0 temperature during run # Finite Temperature variables if AI-MD is on
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SMASS = -3.00 Nose mass-parameter (am)
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estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.366E-27a.u.
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PSTRESS= 0.0 pullay stress
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# DOS related values:
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EMIN = 10.00; EMAX =-10.00 energy-range for DOS
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EFERMI = 0.00
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ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
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# Electronic relaxation 2 (details)
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IALGO = 48 algorithm
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# Write flags
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LWAVE = T write WAVECAR
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LCHARG = T write CHGCAR
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LVTOT = F write LOCPOT, total local potential
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LVHAR = F write LOCPOT, Hartree potential only
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LELF = F write electronic localiz. function (ELF)
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# Dipole corrections
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LMONO = F monopole corrections only (constant potential shift)
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LDIPOL = F correct potential (dipole corrections)
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IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
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EPSILON= 1.0000000 bulk dielectric constant
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# Exchange correlation treatment:
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GGA = -- GGA type
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