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金虫 (小有名气)

应助: 1 (幼儿园)
金币: 1196
散金: 17
帖子: 124
在线: 74.1小时
虫号: 1413315
注册: 2011-09-22
性别: GG
专业: 金属材料的制备科学与跨学

[求助] 计算NIAL-简单立方结构声子出问题！在线等~~~~~

运用abinit软件计算NIAL-简单立方结构声子谱时，画图时出现波浪线的声子谱求高手指点迷津！！！！
附件为我的声子谱，在高对称点Gamma-X之间的图像。
这是我的in文件，求高手指导呀！困扰很久了！！！
# Crystalline NiAl : computation of the phonon spectrum

ndtset 37
#Set 1 : ground state self-consistency

  getwfk1 0          # Cancel default
  kptopt1 1          # Automatic generation of k points, taking
                     # into account the symmetry
nqpt1 0          # Cancel default
  tolvrs1 1.0d-18    # SCF stopping criterion (modify default)
  rfphon1 0          # Cancel default

#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

   nqpt 1          # One qpt for each dataset (only 0 or 1 allowed)
                     # This is the default for all datasets and must
                     #  be explicitly turned off for dataset 1.

   qpt2 0.00000000E+00  0.00000000E+00  0.00000000E+00
   qpt3    0.00000000E+00  0.00000000E+00  0.00000000E+00
   qpt4                1.25000000E-01  0.00000000E+00  0.00000000E+00
   qpt5             2.50000000E-01  0.00000000E+00  0.00000000E+00
   qpt6             3.75000000E-01  0.00000000E+00  0.00000000E+00
   qpt7             5.00000000E-01  0.00000000E+00  0.00000000E+00
   qpt8                1.25000000E-01  1.25000000E-01  0.00000000E+00
   qpt9                2.50000000E-01  1.25000000E-01  0.00000000E+00
   qpt10                3.75000000E-01  1.25000000E-01  0.00000000E+00
   qpt11                5.00000000E-01  1.25000000E-01  0.00000000E+00
   qpt12             2.50000000E-01  2.50000000E-01  0.00000000E+00
   qpt13                3.75000000E-01  2.50000000E-01  0.00000000E+00
   qpt14             5.00000000E-01  2.50000000E-01  0.00000000E+00
   qpt15                3.75000000E-01  3.75000000E-01  0.00000000E+00
      qpt16             5.00000000E-01  3.75000000E-01  0.00000000E+00
   qpt17                5.00000000E-01  5.00000000E-01  0.00000000E+00
      qpt18             1.25000000E-01  1.25000000E-01  1.25000000E-01
   qpt19             2.50000000E-01  1.25000000E-01  1.25000000E-01
   qpt20             3.75000000E-01  1.25000000E-01  1.25000000E-01
   qpt21                5.00000000E-01  1.25000000E-01  1.25000000E-01
      qpt22                2.50000000E-01  2.50000000E-01  1.25000000E-01
      qpt23             3.75000000E-01  2.50000000E-01  1.25000000E-01
   qpt24             5.00000000E-01  2.50000000E-01  1.25000000E-01
      qpt25             3.75000000E-01  3.75000000E-01  1.25000000E-01
      qpt26             5.00000000E-01  3.75000000E-01  1.25000000E-01
      qpt27             5.00000000E-01  5.00000000E-01  1.25000000E-01
      qpt28             2.50000000E-01  2.50000000E-01  2.50000000E-01
      qpt29          3.75000000E-01  2.50000000E-01  2.50000000E-01
      qpt30             5.00000000E-01  2.50000000E-01  2.50000000E-01
      qpt31             3.75000000E-01  3.75000000E-01  2.50000000E-01
      qpt32             5.00000000E-01  3.75000000E-01  2.50000000E-01
      qpt33             5.00000000E-01  5.00000000E-01  2.50000000E-01
      qpt34          3.75000000E-01  3.75000000E-01  3.75000000E-01
      qpt35          5.00000000E-01  3.75000000E-01  3.75000000E-01
      qpt36          5.00000000E-01  5.00000000E-01  3.75000000E-01
      qpt37          5.00000000E-01  5.00000000E-01  5.00000000E-01

#Set 2 : Response function calculation of d/dk wave function

iscf2 -3       # Need this non-self-consistent option for d/dk
  kptopt2 2       # Modify default to use time-reversal symmetry
  rfphon2 0       # Cancel default
  rfelfd2 2       # Calculate d/dk wave function only4.709 4.709 7.640
  tolwfr2 1.0d-22 # Use wave function residual criterion instead

#Set 3 : Response function calculation of Q=0 phonons and electric field pert.

  getddk3 2       # d/dk wave functions from last dataset
  kptopt3 2       # Modify default to use time-reversal symmetry
  rfelfd3 3       # Electric-field perturbation response only nspplo 2

#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets)

getwfk 1       # Use GS wave functions from dataset1
kptopt 3       # Need full k-point set for finite-Q response
rfphon 1       # Do phonon response
  rfatpol 1 2       # Treat displacements of all atoms
rfdir 1 1 1    # Do all directions (symmetry will be used)
tolvrs 1.0d-8    # This default is active for sets 3-10

#######################################################################
#Common input variables

#Definition of the unit cell
acell  3*5.4330099070    #  5.4092Angstorm  !5.4092/0.529 Ha

rprim  1.0 0.0  0.0

   0.0 1.0  0.0

   0.0 0.0  1.0

#Definition of the atom types
ntypat  2       # There is only one type of atom
znucl 13  28       # 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 Silicon.


#Definition of the atoms
natom 2          # There are two atoms
typat 1 2       # They both are of type 1, that is, Silicon.
xred             # This keyword indicate that the location of the atoms
               # will follow, one triplet of number for each atom
0.0 0.0 0.0
0.5 0.5 0.5



#Gives the number of band, explicitely (do not take the default)

nband 8
occopt  3


#Exchange-correlation functional

   ixc 11          # LDA Teter Pade parametrization

#Definition of the planewave basis set

   ecut 32.0          # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
ngkpt  8 8 8
nshiftk 1
shiftk  0.5 0.5 0.5



#Definition of the SCF procedure
   iscf 7       # Self-consistent calculation, using algorithm 5
nstep  60       # Maximal number of SCF cycles
diemac 9.0       # Although this is not mandatory, it is worth to
                     # precondition the SCF cycle. The model dielectric
                     # function used as the standard preconditioner
                     # is described in the "dielng" input variable section.
                     # The dielectric constant of AlAs is smaller that the one of Si (=12).

NIAL-声子谱.JPG

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