| 查看: 942 | 回复: 2 | ||
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 |
回复此楼» 猜你喜欢
申博发邮件
已经有6人回复
-
各位大神，目前国内有哪些比较好用的逆合成软件？
已经有7人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有3人回复
-
国社科系统bug了，是不是要放榜了？
已经有3人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有3人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 怎样在DMol3 结构优化中使构型基本保持不变？
已经有7人回复
- Gaussian中分子的描述有哪些，很常见的化合物描述前是否要进行结构优化呢？
已经有8人回复
- 【活动or资源】vasp晶体结构优化
已经有142人回复
- abinit能否处理一个位置被两种元素占据的固溶体的能带和态密度
已经有10人回复
- abinit计算能带结构、光学性质前是不是也要作结构优化？
已经有5人回复
- 【求助结束】结构优化很离奇，请问可能是什么原因？--初始构型不合理
已经有18人回复
- 【原创】关于结构优化的总结，体会
已经有33人回复
- 【求助】结构优化中，如何选择POTIM？
已经有7人回复
- 【求助成功】为什么Abinit结构优化花那么长时间？
已经有3人回复
- 【求助】一个结构优化的问题
已经有11人回复
- 【求助成功】VASP中，如何固定磁矩做结构优化
已经有14人回复
- 【求助】Castep中结构优化的问题
已经有11人回复
- 【求助】siesta中关于几何结构优化的问题【完结】
已经有17人回复
mazuju028
木虫 (正式写手)
- 1ST强帖: 2
- 应助: 30 (小学生)
- 贵宾: 0.141
- 金币: 2765.4
- 散金: 528
- 红花: 10
- 帖子: 944
- 在线: 419.8小时
- 虫号: 668835
- 注册: 2008-12-05
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
2楼2011-04-30 22:30:18
jinbiandou
铁杆木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 6987.8
- 散金: 31
- 红花: 3
- 帖子: 724
- 在线: 502.2小时
- 虫号: 254234
- 注册: 2006-05-27
- 性别: GG
- 专业: 催化化学
|
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
