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【求助】我的计算hcp surface energy的INCAR
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这是我计算hcp surface energy 比如（001）（110）等的INCAR, 但是结果较大，请指点 SYSTEM = Mg Starting parameters for this run: NWRITE = 2 write-flag ISTART = 0 job : 0-new, 1-cont, 2-samecut ICHARG = 2 charge: 0-wave, 1-file, 2-atom, >10-const INIWAV = 1 electr: 0-lowe 1-rand 2-diag Electronic Relaxation: ENCUT = 320.0 NELMDL = -11 number of delayed ELM steps NELM = 101 number of ELM steps EDIFF = 1E-05 energy stopping-criterion for ELM # LREAL = .FALSE. real-space projection (.FALSE., .TRUE., On, Auto) LREAL = AUTO real-space projection (.FALSE., .TRUE., On, Auto) IALGO = 48 algorithm (8=CG for small, 48=RMM for big systems) # LCHARG = .TRUE. # LWAVE = .TRUE. Ionic Relaxation: NSW = 81 max number of geometry steps NELMIN = 7 IBRION = 2 ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD EDIFFG = -0.02 force (eV/A) stopping-criterion for geometry steps ISIF = 1 (1:force=y stress=trace only ions=y shape=n volume=n) ISYM = 1 (1-use symmetry, 0-no symmetry) POTIM = 0.15 initial time step for geo-opt (increase for soft sys) DOS related values: ISMEAR = -1 (-1-Fermi, 1-Methfessel/Paxton) SIGMA = 0.10 broadening in eV Parallelization flags: NPAR = 8 LPLANE = .TRUE. # LSCALU = .FALSE. # NSIM = 1 |
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