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kongkkk

至尊木虫 (著名写手)

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专业: 凝聚态物性I:结构、力学和

[求助] ABINIT计算过程中OUT文件中提示Symmetries : the unit cell is not primitive

请问各位高手用ABINIT计算过程中OUT文件中提示Symmetries : the unit cell is not primitive，这样得到的计算结果是正确的吗？我建的是晶胞
# Crystalline aluminum : optimization of the lattice parameter
# at fixed number of k points and broadening.

#Definition of occupation numbers
occopt 1
tsmear 0.05

#Definition of the unit cell
acell 7.24385633  7.24385633  23.7996219          # This is equivalent to 7.60 7.60 7.60
#rprim  1.0  0.0  0.0 # FCC primitive vectors (to be scaled by acell)
#    0.0  1.0  0.0
  #    0.0  0.0  1.0
angdeg  90 90 90

chkprim 0
#Optimization of the lattice parameters
optcell 2
ionmov  3
ntime  10
dilatmx 1.05
ecutsm  0.5
iscf 5
#Definition of the atom types
ntypat 3       # There is only one type of atom
znucl  8 29 57       # The keyword "znucl" refers to the atomic number of the
               # possible type(s) of atom. The pseudopotential(s)
               # mentioned in the "files" file must correspond
               # to the type(s) of atom. Here, the only type is Aluminum

#Definition of the atoms
natom 14          # There is only one atom per cell
typat 1  1  2  3  1  1  3  1  1  2  3  1  1  3       # This atom is of type 1, that is, Aluminum
xred             # This keyword indicate that the location of the atoms
   5.0000000000E-01  0.0000000000E+00  0.0000000000E+00
-6.1629758220E-33 -6.1629758220E-33  1.5781000000E-01
   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
-2.4651903288E-32 -2.4651903288E-32  3.5514000000E-01
   0.0000000000E+00  5.0000000000E-01  0.0000000000E+00
   6.1629758220E-33  6.1629758220E-33  8.4219000000E-01
   2.4651903288E-32  2.4651903288E-32  6.4486000000E-01
   0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
   5.0000000000E-01  5.0000000000E-01  6.5781000000E-01
   5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
   5.0000000000E-01  5.0000000000E-01  8.5514000000E-01
   5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
   5.0000000000E-01  5.0000000000E-01  3.4219000000E-01
   5.0000000000E-01  5.0000000000E-01  1.4486000000E-01
#Definition of the planewave basis set
ecut  25.0       # Maximal kinetic energy cut-off, in Hartree

#Exchange-correlation functional
ixc 11          # LDA Teter Pade parametrization

#Definition of the k-point grid
kptopt 1
ngkpt 4 4 4    # This is a 2x2x2 FCC grid, based on the primitive vectors
nshiftk 1       # of the reciprocal space. For a FCC real space lattice,
               # like the present one, it actually corresponds to the
               # so-called 4x4x4 Monkhorst-Pack grid, if the following shifts
               # are used :
shiftk 0.5 0.5 0.5

#Definition of the SCF procedure
nstep 1000       # Maximal number of SCF cycles
toldfe 1.0d-6    # Will stop when, twice in a row, the difference
               # between two consecutive evaluations of total energy
               # differ by less than toldfe (in Hartree)
               # This value is way too large for most realistic studies of materials
getwfk -1
prtden 0
prteig 0
非常感谢！！！

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