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watermall

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[资源] 【交流】MS计算所需要的文件的探讨（1）

一、 MS运行需要哪些文件
在ms模块中搭建好所需要的的结构，然后点一个模块比如castep下拉菜单中的“calcualtion”，出现一个菜单，在该菜单最下方出现三个选项，run，files，help，我们选择点击“files”，然后点击“save files”。这个时候你建立的结构就会默认保存在项目下。你将会发现项目下有很多文件（到工具栏下设置下显示隐藏的文件）。
1. 结构优化
将会在目录中发现如下文件：非隐藏文件（*.param,*.xsd, SMCastep_Extension_*.xms）,隐藏文件（*.cell,*.kpaux,*.trjaux）。
1)*.param文件：
comment : CASTEP calculation from Materials Studio
task : GeometryOptimization
xc_functional : PBE
spin_polarized : false
opt_strategy : Speed
page_wvfns :       0
cut_off_energy :    550.000000000000000
grid_scale :       1.500000000000000
finite_basis_corr :       2
finite_basis_npoints :       3
elec_energy_tol : 5.000000000000000e-007
max_scf_cycles :    100
fix_occupancy : true
metals_method : dm
mixing_scheme : Pulay
mix_charge_amp :       0.500000000000000
mix_charge_gmax :       1.500000000000000
mix_history_length :    20
nextra_bands : 0
geom_energy_tol : 5.000000000000000e-006
geom_force_tol :       0.010000000000000
geom_stress_tol :       0.020000000000000
geom_disp_tol : 5.000000000000000e-004
geom_max_iter :    100
geom_method : BFGS
fixed_npw : false
geom_modulus_est :    500.000000000000000  GPa
calculate_stress : true
popn_calculate : false
calculate_densdiff : false
pdos_calculate_weights : false
num_dump_cycles : 0
由此可以看出*.param文件为参数文件，具体意义和castep中的calculation TAB一样
2)*.xsd
为ms特有的晶体结构文件
3) SMCastep_Extension_*.xms
为计算任务文件
4)*.cell文件
%BLOCK LATTICE_CART
   4.433337044187580    0.000000000000000    0.000000000000000
   0.000000000000000    4.436194540426790    0.000000000000000
   0.000000000000000    0.000000000000000    2.964214040510110
%ENDBLOCK LATTICE_CART
直角坐标系下晶格常数a,b,c
%BLOCK POSITIONS_FRAC
  O 0.3056677837013660 0.3069474983283770 0.0000000000000000
  O  -0.3056677837013660  -0.3069474983283770 0.0000000000000000
  O 0.1943322162986340 0.8069474983283771 0.5000000000000000
  O 0.8056677837013661 0.1930525016716231 0.5000000000000000
Sn 0.0000000000000000 0.0000000000000000 0.0000000000000000
Sn 0.5000000000000000 0.5000000000000000 0.5000000000000000
%ENDBLOCK POSITIONS_FRAC
原子的分数坐标
%BLOCK KPOINTS_LIST
0.4166666666666667 0.4166666666666667 0.4375000000000000    0.027777777777778
0.4166666666666667 0.4166666666666667 0.3125000000000000    0.027777777777778
………………………………………………………………………………………………………..
%ENDBLOCK KPOINTS_LIST
结构优化所需要的K点
%BLOCK SYMMETRY_OPS
   1.000000000000000    0.000000000000000    0.000000000000000
   0.000000000000000    1.000000000000000    0.000000000000000
…………………………………………………………………………………………….
%ENDBLOCK SYMMETRY_OPS
对称性操作
FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS
如果结构优化时候有把原子固定，这里就有被固定的原子的坐标了
%BLOCK EXTERNAL_PRESSURE
0.0000000000 0.0000000000 0.0000000000
                  0.0000000000 0.0000000000
                                 0.0000000000
%ENDBLOCK EXTERNAL_PRESSURE
结构优化时候如果设置压力，将会出现压力值，这里压力值为0
%BLOCK SPECIES_MASS
   O    15.9989995956
   Sn 118.6900024414
%ENDBLOCK SPECIES_MASS
元素的质量
%BLOCK SPECIES_POT
   O  O_00.recpot
   Sn  Sn_00.recpot
%ENDBLOCK SPECIES_POT
所用的赝势
%BLOCK SPECIES_LCAO_STATES
   O       2
   Sn       3
%ENDBLOCK SPECIES_LCAO_STATES
这个没弄明白：（
5) *.kpaux
MP_GRID :       6    6    8
MP_OFFSET : 0.000000000000000e+000  0.000000000000000e+000  0.000000000000000e+000
%BLOCK KPOINT_IMAGES
8 1 2 3 4 5 6 7 8
8 1 2 3 4 5 6 7 8
………………………………………………
%ENDBLOCK KPOINT_IMAGES
MP_GRID:K点采样密度
MP_OFFSET:
KPOINT_IMAGES:这个不大理解
6) *.trjaux
# Atom IDs to appear in any .trj file to be generated.
# Correspond to atom IDs which will be used in exported .msi file
# required for animation/analysis of trajectory within Cerius2.
1
3
4
5
2
6
#Origin  0.000000000000000e+000  0.000000000000000e+000  0.000000000000000e+000
这个不大理解
2.  能带计算
比结构优化多出几个文件（*_BandStr.cell,*_ BandStr.kptaux,*_ BandStr.param）
7) *_BandStr.cell
%BLOCK LATTICE_CART
   4.433337044187580    0.000000000000000    0.000000000000000
   0.000000000000000    4.436194540426790    0.000000000000000
   0.000000000000000    0.000000000000000    2.964214040510110
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  O 0.3056677837013660 0.3069474983283770 0.0000000000000000
  O  -0.3056677837013660  -0.3069474983283770 0.0000000000000000
  O 0.1943322162986340 0.8069474983283771 0.5000000000000000
  O 0.8056677837013661 0.1930525016716231 0.5000000000000000
Sn 0.0000000000000000 0.0000000000000000 0.0000000000000000
Sn 0.5000000000000000 0.5000000000000000 0.5000000000000000
%ENDBLOCK POSITIONS_FRAC

%BLOCK BS_KPOINT_LIST
0.0000000000000000 0.0000000000000000 0.0000000000000000    0.015151515151515
0.0000000000000000 0.0000000000000000 0.0454545454545455    0.015151515151515
0.0000000000000000 0.0000000000000000 0.0909090909090909    0.015151515151515
0.0000000000000000 0.0000000000000000 0.1363636363636364    0.015151515151515
0.0000000000000000 0.0000000000000000 0.1818181818181818    0.015151515151515
0.0000000000000000 0.0000000000000000 0.2272727272727273    0.015151515151515
0.0000000000000000 0.0000000000000000 0.2727272727272727    0.015151515151515
0.0000000000000000 0.0000000000000000 0.3181818181818182    0.015151515151515
0.0000000000000000 0.0000000000000000 0.3636363636363637    0.015151515151515
0.0000000000000000 0.0000000000000000 0.4090909090909091    0.015151515151515
0.0000000000000000 0.0000000000000000 0.4545454545454546    0.015151515151515
0.0000000000000000 0.0000000000000000 0.5000000000000000    0.015151515151515
………………………………………………………………………………………………………..
%ENDBLOCK BS_KPOINT_LIST

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK SPECIES_MASS
   O    15.9989995956
   Sn 118.6900024414
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
   O  O_00.recpot
   Sn  Sn_00.recpot
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
   O       2
   Sn       3
%ENDBLOCK SPECIES_LCAO_STATES
说明：与结构优化不同的地方就是KPOINT_LIST，这些都是沿着布里渊区的特殊K点
8)*_BandStr.kptaux
%BLOCK KPOINT_PATH_INFO
1 G1
2
3
4
5
6
7
8
9
  10
  11
  12    Z
  13
  14
  15
  16
  17
  18
  19
  20    T
  21
  22
  23
  24
  25
  26
  27
  28
  29
  30
  31    Y
  32
  33
  34
  35
  36
  37
  38
  39    S
  40
  41
  42
  43
  44
  45
  46
  47    X
  48
  49
  50
  51
  52
  53
  54
  55
  56
  57
  58    U
  59
  60
  61
  62
  63
  64
  65
  66 R2
%ENDBLOCK KPOINT_PATH_INFO
说明：这是表示计算band structure时候沿着特殊K点计算，并对特殊K点标记
9) *_BandStr.param
task : BandStructure
continuation : default
spin_polarized : false
bs_nextra_bands :    12
opt_strategy : Memory
page_wvfns :    -1
bs_eigenvalue_tol : 1.000000000000000e-005
calculate_stress : false
popn_calculate : false
calculate_densdiff : false
pdos_calculate_weights : false
num_dump_cycles : 0
说明：能带计算的参数文件

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