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zbo007

铜虫 (小有名气)

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专业: 金属材料的微观结构

[求助] abinit 计算声子谱无法运行求助，急急急！

救急，请教各位大神帮忙，计算铝的声子谱，为什得不到DDB文件，下面是in文件帮忙修改一下，非常感谢！
# Crystalline al : computation of the phonon spectrum

ndtset 18
#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 1.66666667E-01  0.00000000E+00  0.00000000E+00
   qpt5 3.33333333E-01  0.00000000E+00  0.00000000E+00
   qpt6 5.00000000E-01  0.00000000E+00  0.00000000E+00
   qpt7 1.66666667E-01  1.66666667E-01  0.00000000E+00
   qpt8 3.33333333E-01  1.66666667E-01  0.00000000E+00
   qpt9 5.00000000E-01  1.66666667E-01  0.00000000E+00
   qpt10 -3.33333333E-01  1.66666667E-01  0.00000000E+00
   qpt11 -1.66666667E-01  1.66666667E-01  0.00000000E+00
   qpt12  3.33333333E-01  3.33333333E-01  0.00000000E+00
   qpt13  5.00000000E-01  3.33333333E-01  0.00000000E+00
   qpt14 -3.33333333E-01  3.33333333E-01  0.00000000E+00
   qpt15  5.00000000E-01  5.00000000E-01  0.00000000E+00
   qpt16  5.00000000E-01  3.33333333E-01  1.66666667E-01
   qpt17 -3.33333333E-01  3.33333333E-01  1.66666667E-01
   qpt18 -3.33333333E-01  5.00000000E-01  1.66666667E-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 only
  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

#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 1       # 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*7.50       # This is equivalent to 7.6 7.6 7.6
rprim 0.0  0.5  0.5 # In lessons 1 and 2, these primitive vectors
         0.5  0.0  0.5 # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1
         0.5  0.5  0.0 # that is, the default.

#Definition of the atom types
ntypat 1       # There are two types of atom
znucl 13       # 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, type 1 is the Aluminum,
                  # type 2 is the Arsenic.

#Definition of the atoms
natom 1       # There are one atom
typat 1       # The atom is of type 1 (Al)

   xred 0.0  0.0  0.0

#Gives the number of band, explicitely (do not take the default)
nband 4

#Exchange-correlation functional

   ixc 1          # LDA Teter Pade parametrization

#Definition of the planewave basis set

   ecut 6.0          # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
ngkpt 8  8  8
  nshiftk 4             # Use one copy of grid only (default)
shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
         0.0 0.5 0.0
         0.5 0.0 0.0
         0.5 0.5 0.5

#Definition of the SCF procedure
   iscf 5       # Self-consistent calculation, using algorithm 5
nstep 25       # 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).
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = trf2_1.in, trf2_3.in, trf2_4.in, trf2_5.in, trf2_6.in, trf2_7.in
#%% [files]
#%% files_to_test =
#%% trf2_1.out, tolnlines= 13, tolabs=  4.294e-05, tolrel=  5.000e-04, fld_options=-medium
#%% psp_files =  13al.981214.fhi, 33as.pspnc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% author =
#%% keywords = NC, DFPT
#%% description =
#%%<END TEST_INFO>

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