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jinbiandou铁杆木虫 (正式写手)
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[求助]
ABINIT结构优化中三个优化例子的不同之处是什么？
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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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mazuju028
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2楼2011-04-30 22:30:18
jinbiandou
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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 |
3楼2011-04-30 23:16:05
