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[交流] p4vasp使用-能带投影图的制作

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附件 1 : 1.pdf

2016-08-05 13:58:57, 282.22 K

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2016-08-05 13:59:46, 21.71 M

附件 3 : vasprun.xml

2016-08-05 14:00:04, 1.52 M

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1楼2016-08-05 14:00:32

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31楼: Originally posted by obaica at 2016-08-15 17:54:15
自己再调调
...

调了半天感觉不是很对帮我看看 INCAR 对不对吧谢谢
System Bdoped Si buck
# Starting parameters for this run:
#NWRITE = 2 #write-flag
ISTART = 1 #job : 0-new, 1-cont, 2-samecut
# ICHARG = 11 # charge: 0-wave, 1-file, 2-atom, >10-const
# INIWAV = 1 #electr: 0-lowe 1-rand  2-diag
#  -------------------------------
# Electronic Relaxation:
PREC = Accurate
#ADDGRID = .TRUE. #reduce the noise in the forces
ENCUT = 400.0
# NGX = 50
#  -------------------------------
#  NELMDL = -7    #number of delayed ELM steps
#  NELM = 101    #number of ELM steps
EDIFF = 1E-04    #energy stopping-criterion for ELM
EDIFFG = -0.01 #force (eV/A) stopping-criterion for geometry steps
LREAL = Auto    #real-space projection (.FALSE.--for very small cells/accurate charge density, .TRUE., On, Auto)
ALGO = FAST
#IALGO = 48
# NBANDS = 12
#  -------------------------------
# Writing files:
LCHARG = .TRUE.    #write electronic charge density
ICHARGE = 11
LWAVE = .TRUE.    # write WAVECAR
#LVTOT = .TRUE.
LORBIT = 11
#  -------------------------------
# Ionic Relaxation:
NSW =0       # max number of geometry steps
IBRION = -1       #ionic relax: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD
#ISIF = 2       #(force|stress|ions|shape|vol 0:ynynn 1:yyynn 2:yyynn 3:yyyyy)
ISYM = 0       #(1-use symmetry, 0-no symmetry)
#  -------------------------------
# DOS related values:
# NEDOS = 1201
ISMEAR = 0    #(-1-Fermi, 1-Methfessel/Paxton, 0:Gaussian, -5:Blochl tetrahedron)
SIGMA = 0.15    # broadening in eV
#RWIGS = 0.37 0.863
#  -------------------------------
# Spin-polarized calculations:
#ISPIN = 2
#  MAGMOM = 71*0 1
#  -------------------------------
#  LDA+U
#LDAU = .TRUE.
#LDAUTYPE = 2
#LDAUL = 2 -1
#LDAUU =  8.0 0.0
#LDAUJ =  0.0 0.0
#LDAUPRINT = 0
#  -------------------------------
# Dipole moment
#  IDIPOL = 3
#  -------------------------------
# Parallelization flags:
LPLANE = .TRUE.    #(parallelization of plane wave coefficients)
NPAR = 8             # ( =1: all nodes work on each band, = else: only one node will work on each band)