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[求助]
abinit 计算4H-SiC问题（六角晶系）
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我想对4H-SiC(六角晶系)的总能量问题进行计算，但是abinit始终不能启动，出现如下问题： symbrav.F90:229:BUG Could not succeed to determine the bravais lattice problem,iaxis,invariant= 1 1 1 bravais(1)= 3 iholohedry= 1 action : contact ABINIT group. 首先我个人查到了相关的文献支持，abinit官方没有说不支持六角晶系的计算，同样我还查到早在2009年沈阳工业大学的女生已经发表用abinit计算ZnO薄膜的文章和硕士论文。所以我可以肯定的说六角晶系肯定能计算，但就是我找不到我的输入文件到底出现了什么问题，我试过修改xred，但是还是出现同样的问题。不是以前遇到的问题，显示是error，这个只是contact ABINIT group。到底是什么问题，求高人指点。（附输入文件和2009沈阳工业大学硕士论文） # Crystalline silicon : computation of the total energy #Definition of the unit cell acell 2*5.8128 9.5393 # This is equivalent to 10.18 10.18 10.18 angdeg 90 90 120 rprim 0.866025403 0.5 0 -0.866025403 0.5 0 0.0 0.0 1.0 #Definition of the atom types ntypat 2 # There is only one type of atom znucl 6 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 4 # There are two atoms typat 1 1 2 2 xred 0 0 0 0.3333 -0.3333 0.25 0 0 0.188 0.3333 -0.3333 0.438 #xred 同样可以写为 # 1/3 2/3 0 #2/3 1/3 0 #1/3 2/3 0.385 #2/3 1/3 0.885 会出现同样的错误。 #Definition of the planewave basis set ecut 20.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry ngkpt 8 8 8 # This is a 2x2x2 grid based on the primitive vectors nshiftk 1 # of the reciprocal space (that form a BCC lattice !), # repeated four times, with different shifts : shiftk 0.0 0.0 0.5 # In cartesian coordinates, this grid is simple cubic, and # actually corresponds to the # so-called 4x4x4 Monkhorst-Pack grid #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. # add to conserve old < 6.7.2 behavior for calculating forces at each SCF step optforces 1 |
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13楼2013-04-21 09:04:15
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2楼2013-04-18 16:23:28
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abinit 对rprim的定义很明确，是这样的。 Alternatively to rprim, directions of dimensionless primitive vectors can be specified by using the input variable angdeg. This is especially useful for hexagonal lattices (with 120 or 60 degrees angles). Indeed, in order for symmetries to be recognized, rprim must be symmetric up to tolsym (10 digits by default), inducing a specification such as rprim 0.86602540378 0.5 0.0 -0.86602540378 0.5 0.0 0.0 0.0 1.0 that can be avoided thanks to angdeg: angdeg 90 90 120 所以我觉得应该没问题，具体参考 http://www.abinit.org/documentat ... s/varbas.html#rprim |
3楼2013-04-18 16:42:14
4楼2013-04-18 21:09:34