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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Abinit » ABINIT结构优化中三个优化例子的不同之处是什么？
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jinbiandou

铁杆木虫 (正式写手)

[求助] ABINIT结构优化中三个优化例子的不同之处是什么？

大家好，在学习abinit6.4.3for windows时，里面有三个ABINIT结构优化中三个优化例子，请您看看有何不同，分别用于什么情况？谢谢！
例1－t34:# Crystalline silicon : computation of the optimal lattice parameter
# Convergence with respect to the number of k points.
ndtset 2

#Optimization of the lattice parameters
optcell 1
ionmov  3
ntime  10
dilatmx 1.05
ecutsm  0.5

#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
nshiftk 4
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

ngkpt1  2 2 2  
ngkpt2  4 4 4
#ngkpt3  6 6 6    Not used !
#ngkpt4  8 8 8  

getwfk -1         # This is to speed up the calculation, by restarting
                  # from previous wavefunctions, transferred from the old
                  # to the new k-points.



#Definition of the unit cell
acell 3*10.18          # This is equivalent to   10.18 10.18 10.18
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 14          # 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              # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/4  1/4  1/4  # Triplet giving the REDUCED coordinate of atom 2.

#Definition of the planewave basis set
ecut 8.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 10          # 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
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.

例2－t41:# Crystalline aluminum : optimization of the lattice parameter
# at fixed number of k points and broadening.

#Definition of occupation numbers
occopt 4
tsmear 0.05

#Definition of the unit cell
acell 3*7.60           # This is equivalent to   7.60 7.60 7.60
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

#Optimization of the lattice parameters
optcell 1
ionmov  3
ntime  10
dilatmx 1.05
ecutsm  0.5

#Definition of the atom types
ntypat 1          # There is only one type 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, the only type is Aluminum
                        

#Definition of the atoms
natom 1           # There is only one atom per cell
typat 1           # This atom is of type 1, that is, Aluminum
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     # Triplet giving the REDUCED coordinate of atom 1.

#Definition of the planewave basis set
ecut  6.0         # Maximal kinetic energy cut-off, in Hartree

#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the k-point grid
ngkpt 2 2 2       # This is a 2x2x2 FCC grid, based on the primitive vectors
nshiftk 4         # 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
       0.5 0.0 0.0
       0.0 0.5 0.0
       0.0 0.0 0.5

#Definition of the SCF procedure
nstep 10          # 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

例3－t42.# Crystalline aluminum : optimization of the lattice parameter
# Convergence with respect to k points.
# Crystalline aluminum : optimization of the lattice parameter
#
# Convergence with respect to k points.

ndtset 4
getwfk -1

#Definition of occupation numbers
occopt 4
tsmear 0.05

#Definition of the k-point grids
nshiftk 4
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
        0.5 0.0 0.0
        0.0 0.5 0.0
        0.0 0.0 0.5

ngkpt1  2 2 2
ngkpt2  4 4 4
ngkpt3  6 6 6
ngkpt4  8 8 8

#Definition of the unit cell
acell 3*7.60           # This is equivalent to   7.60 7.60 7.60
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

#Optimization of the lattice parameters
optcell 1
ionmov  3
ntime  10
dilatmx 1.05
ecutsm  0.5

#Definition of the atom types
ntypat 1          # There is only one type 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, the only type is Aluminum.
                        

#Definition of the atoms
natom 1           # There is only one atom per cell
typat 1           # This atom is of type 1, that is, Aluminum.
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     # Triplet giving the REDUCED coordinate of atom 1.

#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 SCF procedure
nstep 10          # 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
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1楼 2011-04-30 22:18:19
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mazuju028

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zsl_321123(金币+1): 鼓励交流 2011-05-01 09:20:30
嗯？都差不多啊。都使用optcell=1啊。
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2楼2011-04-30 22:30:18
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jinbiandou

铁杆木虫 (正式写手)
收敛情况不一样亚，有什么不同吗？如例1－t34:# Crystalline silicon : computation of the optimal lattice parameter
# Convergence with respect to the number of k points.
例2－t41:# Crystalline aluminum : optimization of the lattice parameter
# at fixed number of k points and broadening.
例3－t42.# Crystalline aluminum : optimization of the lattice parameter
# Convergence with respect to k points
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3楼2011-04-30 23:16:05
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