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大果子2010

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金币: 69.3
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虫号: 1354831
注册: 2011-07-24
专业: 凝聚态物性 II ：电子结构

[求助] abinit 建模无解~~~ 求助！！

我的ms建模 Si6.cif部分输出是：
data_Si6xy
_audit_creation_date             2011-09-08
_audit_creation_method          'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number    1
_symmetry_cell_setting          triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                   15.0000
_cell_length_b                   15.0000
_cell_length_c                   3.8407
_cell_angle_alpha                90.0000
_cell_angle_beta                90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Si1 Si 0.61468 0.50103 0.70324 0.00000  Uiso 1.00
Si2 Si 0.43366 0.37302 0.20332 0.00000  Uiso 1.00
Si3 Si 0.43366 0.62903 0.20332 0.00000  Uiso 1.00
Si4 Si 0.34314 0.50103 0.20332 0.00000  Uiso 1.00
Si5 Si 0.52417 0.37302 0.70324 0.00000  Uiso 1.00
Si6 Si 0.52417 0.62903 0.70324 0.00000  Uiso 1.00
H7    H    0.67395 0.50103 0.37585 0.00000  Uiso 1.00
H8    H    0.67395 0.50103 1.03063 0.00000  Uiso 1.00
H9    H    0.37438 0.28920 0.20334 0.00000  Uiso 1.00
H10 H    0.37438 0.71285 0.20334 0.00000  Uiso 1.00
H11 H    0.28387 0.50103 0.53071 0.00000  Uiso 1.00
H12 H    0.28387 0.50103  -0.12407 0.00000  Uiso 1.00
H13 H    0.58344 0.28920 0.70323 0.00000  Uiso 1.00
H14 H    0.58344 0.71285 0.70323 0.00000  Uiso 1.00
在小木虫上看了关于abinit 建模的大部分帖子，好像都不太适合我的情况。不知道这种情况下，如何建模？？？？
？？？？？？？？？？？？？
只要Definition of the unit cell 部分就可以了。

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1楼 2011-09-11 17:35:04

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大果子2010

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 69.3
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在线: 53小时
虫号: 1354831
注册: 2011-07-24
专业: 凝聚态物性 II ：电子结构

引用回帖:

6楼: Originally posted by mazuju028 at 2011-09-11 22:46:09:
acell, angdeg, xred这几个参数设置完不行么？

我确实用过这几个参数设置了，但是不给力呀，我把我的INP贴上来吧，看看是什么情况？？
ndtset 2

#Dataset 1 : usual self-consistent calculation
kptopt1 1       # Option for the automatic generation of k points,
               # taking into account the symmetry
nshiftk1 4
shiftk1  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  10 10 10

prtden1  1       # Print the density, for use by dataset 2
toldfe1  1.0d-12

#Dataset 2 : the band structure
iscf2 -2
getden2  -1
kptopt2  -3
nband2 16
ndivk2 1 1 16    # 10, 12 and 17 divisions of the 3 segments, delimited
                     # by 4 points.
kptbounds2  0.5  0.0  0.0 # L point
         0.0  0.0  0.0 # Gamma point
         0.0  0.5  0.5 # X point
         1.0  1.0  1.0 # Gamma point in another cell.
tolwfr2  1.0d-12
enunit2  1          # Will output the eigenenergies in eV

#Definition of the unit cell
chkprim 0

acell 28.345890  28.345890 7.257870 # the primitive AB supercell(2 2 2) a= 11.61992783 Bohr
angdeg 90 90 90
#spgroup 227
#rprim
#0.0 0.5 0.5
#0.5 0.0 0.5
#0.5 0.5 0.0

#Definition of the atom types
ntypat 2       # There is two types of atoms
znucl 14  1       # 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



#Definition of the atoms
natom 14       # There are 14 atoms in the 2*2*2 supercell
typat 1 1 1 1 1 1 2 2 2 2 2 2 2 2 #
xred             # This keyword indicate that the location of the atoms
               # will follow, one triplet of number for each atom
0.61468 0.50103 0.70324
0.43366 0.37302 0.20332
0.43366 0.62903 0.20332
0.34314 0.50103 0.20332
0.52417 0.37302 0.70324
0.52417 0.62903 0.70324
0.67395 0.50103 0.37585
0.67395 0.50103 1.03063
0.37438 0.28920 0.20334
0.37438 0.71285 0.20334
0.28387 0.50103 0.53071
0.28387 0.50103  -0.12407
0.58344 0.28920 0.70323
0.58344 0.71285 0.70323
#Definition of the planewave basis set
ecut  10       # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 100       # 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)
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.