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暴风雪8788

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[交流] 【求助】abinit计算材料弹性模量

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求助各位大侠，那位会abinit计算材料的弹性模量，请指教一下啊，万分感谢！！

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1楼 2009-01-08 16:35:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zxzj05

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专业: 金属功能材料
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★ ★ ★ ★ ★
csfn(金币+5,VIP+0):thanks for your help

例子文件里面有，
文件名是：telast_1.in，telast_2.in，telast_3.in……

下面有telast_2.in的内容：
#AlAs in hypothetical wurzite (hexagonal) structure
#Response function calculation for:
# * rigid-atom elastic tensor
# * rigid-atom piezoelectric tensor
# * interatomic force constants at gamma
# * Born effective charges

ndtset 3

# Set 1 : Initial self-consistent run

iscf1 5
  kptopt1 1
  tolvrs1 1.0d-18  #need excellent convergence of GS quantities for RF runs

# Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and
#       Born effective charges in dataset 3

  getwfk2  -1
iscf2  -3       #this option is needed for ddk
  kptopt2 2       #use time-reversal symmetry only for k points
nqpt2 1       #one wave vector will be specified
   qpt2 0 0 0 #need to specify gamma point
  rfelfd2 2       #set for ddk wf's only
rfdir2 1 1 1 #full set of directions needed
  tolwfr2 1.0d-20  #only wf convergence can be monitored here

# Set 3 : response-function calculations for all needed perturbations

  getddk3  -1
  getwfk3  -2
iscf3 5
  kptopt3 2       #use time-reversal symmetry only for k points
nqpt3 1
   qpt3 0 0 0
  rfphon3 1       #do atomic displacement perturbation
rfatpol3 1 4    #do for all atoms
  rfstrs3 3       #do strain perturbation
rfdir3 1 1 1 #the full set of directions is needed
  tolvrs3 1.0d-10  #need reasonable convergence of 1st-order quantities

#Common input data

# acell  COPY RELAXED RESULT FROM PREVIOUS CALCULATION
# Here is a default value, for automatic testing : suppress it and fill the previous line
  acell  7.5389648144E+00  7.5389648144E+00  1.2277795374E+01

  rprim sqrt(0.75)  0.5  0.0 #hexagonal primitive vectors must be
      -sqrt(0.75)  0.5  0.0 #specified with high accuracy to be
      0.0       0.0  1.0 #sure that the symmetry is recognized
                              #and preserved in the optimization
                              #process

#Definition of the atom types and atoms
ntypat 2
  znucl 13 33
  natom 4
  typat 1 1 2 2

#Starting approximation for atomic positions in REDUCED coordinates
#based on ideal tetrahedral bond angles

# xred  COPY RELAXED RESULT FROM PREVIOUS CALCULATION
# Here is a set of default values, for automatic testing : suppress it and fill the previous line
  xred  1/3 2/3 0
      2/3 1/3 1/2
      1/3 2/3 3.7608588373E-01
      2/3 1/3 8.7608588373E-01

#Gives the number of bands, explicitely (do not take the default)
  nband 8             # For an insulator (if described correctly as an
                     # insulator by DFT), conduction bands should not
                     # be included in response-function calculations

#Definition of the plane wave basis set
ecut 6.0          # Maximum kinetic energy cutoff (Hartree)
ecutsm 0.5          # Smoothing energy needed for lattice paramete
                     # optimization.  This will be retained for
                     # consistency throughout.

#Definition of the k-point grid
kptopt 1             # Use symmetry and treat only inequivalent points
  ngkpt 4 4 4       # 4x4x4 Monkhorst-Pack grid
nshiftk 1             # Use one copy of grid only (default)
shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid
                     # preserves the hexagonal symmetry of the grid,
                     # which would be broken by the default choice.

#Definition of the self-consistency procedure
diemac 9.0          # Model dielectric preconditioner
iscf 5             # Use conjugate-gradient SCF cycle
  nstep 40          # Maxiumum number of SCF iterations