SYSTEM = Al [PAW_PBE] (FS) #POTFiles: /home/tkamiya/bin/Perl/VASP/potpaw_PBE/elements/Al/POTCAR Start parameters for this Run: #ISTART: 0:from scratch 1:restart with the same Ecut # 2:restart with the same basis set 3:full restart ISTART = 1 #ICHARG: 0:Charge from wavef 1: CHGCAR 2:Atomic charge # +10: Non-selfconsistent ICHARG = 11 #INIWAV: Only for ISTART=0 #INIWAV = 1 NWRITE = 2 #PREC: High|Normal|Medium|Low PREC = Normal #NBANDS: Set NBANDS to double of collinear calculation #NBANDS = 24 Electronic Relaxation #NELECT = #Energy correction #LDIPOLE = .TRUE. #IDIPOL = 4 #DIPOL = EDIFF = 1.0e-4 EDIFFG = 1.0e-3 #LREAL: .TRUE.|.FALSE.|A|O LREAL = .FALSE. #ENCUT = 200.00 eV #Algorithm 8:CG 48:RMM=DIIS 8,48: for NPAR=1 48: for NPAR > 1 #Algorithm Normal Damped All #IALGO = 48 #ALGO = All #LHFCALC = .TRUE. #AEXX = 0.25 #AGGAC = 1.0 #ALDAC = 1.0 #HFSCREEN = 0.2 #ENCUTFOCK = 0 #NKRED = 2 #TIME = 0.5 #IMIX = 1 #AMIX = a #BMIX = 2.0 #NSIM = 4 #NELM: Number of electronic steps #NELM = 60 #NELMIN = 0 #NELMDL = 3 # of ELM steps #IDIPOL = 4 #DIPOL = 0.00000 0.00000 0.00000 #LDIPOL = .TRUE. #Spin-orbit #LSORBIT = .TRUE. #SAXIS = 0 0 1 #MAGMOM = 0 0 1 #Non-collinear setup #LNONCOLLINEAR = .TRUE. #MAGMOM = 0 0 1 #NBANDS: Set NBANDS to double of collinear calculation #GGA_COMPAT = .FALSE. #ISPIN: 1:Non-polarized 2:Spin-polarized ISPIN = 1 #NUPDOWN = 0 #LDA+U setup #LDAU = .TRUE. #LDAUTYPE: 1: Rotational invaliant LSDA+U 4:the same as 1, but LDA+U # 2: Dudarev's LSDA+U #LDAUTYPE = 2 #LDAUL = 2 #LDAUU = 4.0 #LDAUJ = 0.0 #LDAUPRINT: 0:silent 1:medium 2:detail #LDAUPRINT = 2 #PAW Control: # These are very important also for L(S)DA+U calculations #LMAXMIX: Default: 2 # Use 4 and 6 for d and f orbitals in L(S)DA+U calculations #LMAXMIX = 4 #LMAXPAW: Default: 2*lmax # -1: No on-site correction 0: Only spherical terms #LMAXPAW = 0 Ionic Relaxation #ISIF: 0:Ion relax only 2:Cell fixed/Calc.Pressure 3:VC-Relax #ISIF = 3 #NSW: Number of ion steps #NSW = 300 #IBRION: -1:Ion position fiexed 0:MD 1: Quasi-Newton 2:Conjugate Gradient 3: Damped MD, use dumping factor(SMASS/POTIM) 5,6: Hessian matrix calculated by finite-difference. 6 considers symmetry 7,8: Hessian matrix calculated analytically. 8 considers symmetry #IBRION = 8 #LEPSILON=.TRUE. #LRPA=.TRUE. #LOPTICS=.TRUE. #CSHIFT=0.1 #POTIM = 0.5 fs #SMASS = -3 #TEBEG = 300.0 #TEEND = 300.0 PSTRESS = 0.0 kBar #POMASS = 102.91 #ZVAL = 11.0 #ISYM: 0:Break symmetry 1,2:Keep symmetry 2:More effecient memory use ISYM = 1 File write controls: LWAVE = .TRUE. LCHARGE = .TRUE. LVTOT = .TRUE. #LORBIT = 2 LELF = .TRUE. DOS related values: #Parallelizaion over bands and plane wave coeff.(the latter is default) NPAR = 1 #LPLANE = .TRUE. DOS related values: #Elements: RWIGS = 1.402 #ISMEAR: -1: Fermi-smearing 0: Gaussian smearing N: Methfessel-Paxton order N # -4 tetrahedron method without Blochl corrections # -5 tetrahedron method with Blochl corrections # use -5 for semiconductors/insulators, 1/2 for metals # use -1/0/1/2 for Band ISMEAR = -1 SIGMA = 0.03 #DOS range and # of mesh EMIN = -35.0 EMAX = 15.0 NEDOS = 5000 Band decomposed charge density: #LPARD = .TRUE. #Mode: 0: Total charge density incl. unoccupied bands. # -1: Usual total charge density (default). # -2: Partial charge density within energies specified by EINT. # -3: The same as -2, but the energy is measured from the Fermi energy. #NBMOD = 0 #Energy range to be incorporated #EINT = -5.0 0.0 #Indexes of bands to be used (see EIGENVAL or OUTCAR) #IBNAD = 20 21 22 23 #Indexes of K points to be used (see IBZKPT) #KPUSE = 1 2 3 4 #Write band decomposed density to PARCHG.nb.* separately if .TRUE. #LSEPB = .TRUE. #Write K-point decomposed density to PARCHG.*.nk separately if .TRUE. #LSEPK = .TRUE.