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木虫 (小有名气)

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专业: 凝聚态物性I:结构、力学和

[交流] 【求助】计算时出现“”段错误“是什么原因？

在用GW计算diamond时，在终端出现“段错误”是什么原因？
输入文件如下：
# Crystalline diamond
# Calculation of the GW correction to the direct band gap in Gamma
# Dataset 1: ground state calculation
# Dataset 2: calculation of the kss file
# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
# Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)

ndtset    4

kptopt 1
ngkpt 4 4 4

# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
nkpt1 10
nshiftk1  4
shiftk1  0.5 0.5 0.5  # This grid is the most economical
      0.5 0.0 0.0
      0.0 0.5 0.0
      0.0 0.0 0.5
prtden1  1       # Print out density

# Dataset2: calculation of kss file
# Definition of k-points
nkpt2 19          # A set of 19 k-points containing Gamma
nshiftk2  4
shiftk2  0.0 0.0 0.0  # This grid contains the Gamma point
      0.0 0.5 0.5
      0.5 0.0 0.5
      0.5 0.5 0.0
istwfk2  19*1                   # Option needed for Gamma
iscf2 -2          # Non self-consistent calculation
getden2  -1          # Read previous density file
nband2 9
nbandkss2 100       # Number of bands to store in KSS file

# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3  3       # Screening calculation
getkss3    -1    # Obtain KSS file from previous dataset
nband3    25    # Bands to be used in the screening calculation
ecutwfn3 3.6    # Planewaves to be used to represent the wavefunctions
ecuteps3 6.0    # Dimension of the screening matrix
ppmfrq3 16.7 eV  # Imaginary frequency where to calculate the screening

# Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
optdriver4  4       # Self-Energy calculation
getkss4    -2    # Obtain KSS file from dataset 1
getscr4    -1    # Obtain SCR file from previous dataset
nband4    100    # Bands to be used in the Self-Energy calculation
ecutwfn4 5.0    # Planewaves to be used to represent the wavefunctions
ecutsigx4 6.0    # Dimension of the G sum in Sigma_x
                  # (the dimension in Sigma_c is controlled by npweps)
nkptgw4    1             # number of k-point where to calculate the GW correction
kptgw4                      # k-points
  0.000 0.000 0.000 # (Gamma)
bdgw4    4  5          # calculate GW corrections for bands from 4 to 5

# Definition of the unit cell: fcc
acell  3*6.722 # This is equivalent to  6.722
rprim  0.0  0.5  0.5 # FCC primitive vectors (to be scaled by acell)
   0.5  0.0  0.5
   0.5  0.5  0.0

# Definition of the atom types
ntypat  1       # There is only one type of atom
znucl 6       # 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 1       # They both are of type 1, that is, Silicon.
xred             # Reduced coordinate of atoms
   0.0  0.0  0.0
   0.25 0.25 0.25

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0       # Maximal kinetic energy cut-off, in Hartree

# Use only symmorphic operations
symmorphi 0

# Definition of the SCF procedure
nstep 10       # Maximal number of SCF cycles
diemac  12.0    # 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.
               # Here, we follow the prescription for bulk silicon.
tolwfr  1.0d-10

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
  iscf 5
当将晶格常数改变到7.3以上时，则在终端不会出现“段错误”，奇怪了，请问高手这个是什么原因？

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