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赵奇一

新虫 (小有名气)

应助: 1 (幼儿园)
金币: 1311
帖子: 172
在线: 187.9小时
虫号: 2798451
注册: 2013-11-13
性别: GG
专业: 粒子物理学和场论

[求助] MS7.0导出来的分数坐标居然可以大于1，请问这是怎么回事

我通过MS导出的分数坐标居然有大于一的数，请哪位大神解释一下...我的cell文件贴在下边了
BLOCK LATTICE_CART
   10.967345713526100    -6.332000000000010    0.000000000000001
   0.000000000000000    12.664000000000000    0.000000000000001
   0.000000000000000    0.000000000000000    30.000000000000000
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  S 2.0248126300345306 2.0124072919954203 0.4839951796417530
  S 2.0248126300345306 2.0124072919954203 0.5896685129750861
  S 2.2748128742790699 2.0124072919954199 0.4839951796417530
  S 2.2748128742790699 2.0124072919954199 0.5896685129750861
  S 2.0248126300345306 2.2624075362399498 0.4839951796417530
  S 2.0248126300345306 2.2624075362399498 0.5896685129750861
  S 2.2748128742790699 2.2624075362399498 0.4839951796417530
  S 2.2748128742790699 2.2624075362399498 0.5896685129750861
  S 2.5248131185236002 2.0124072919954199 0.4839951796417530
  S 2.5248131185236002 2.0124072919954199 0.5896685129750861
  S 2.7748133627681506 2.0124072919954199 0.4839951796417530
  S 2.7748133627681506 2.0124072919954199 0.5896685129750861
  S 2.5248131185236002 2.2624075362399600 0.4839951796417530
  S 2.5248131185236002 2.2624075362399600 0.5896685129750861
  S 2.7748133627681506 2.2624075362399698 0.4839951796417530
  S 2.7748133627681506 2.2624075362399698 0.5896685129750861
  S 2.0248126300345306 2.5124077804844900 0.4839951796417530
  S 2.0248126300345306 2.5124077804844900 0.5896685129750861
  S 2.2748128742790699 2.5124077804845006 0.4839951796417530
  S 2.2748128742790699 2.5124077804845006 0.5896685129750861
  S 2.0248126300345306 2.7624080247290306 0.4839951796417530
  S 2.0248126300345306 2.7624080247290306 0.5896685129750861
  S 2.2748128742790699 2.7624080247290301 0.4839951796417530
  S 2.2748128742790699 2.7624080247290301 0.5896685129750861
  S 2.5248131185236002 2.5124077804845006 0.4839951796417530
  S 2.5248131185236002 2.5124077804845006 0.5896685129750861
  S 2.7748133627681506 2.5124077804845002 0.4839951796417530
  S 2.7748133627681506 2.5124077804845002 0.5896685129750861
  S 2.5248131185236002 2.7624080247290301 0.4839951796417530
  S 2.5248131185236002 2.7624080247290301 0.5896685129750861
  S 2.7748133627681506 2.7624080247290399 0.4839951796417529
  S 2.7748133627681506 2.7624080247290399 0.5896685129750861
  S 2.0641377737326603 2.0020441155353499 0.2248242638845780
  S 2.0641377737326603 2.0020441155353499 0.3304975972179110
  S 2.3257665512334404 2.0272038346780299 0.2248242638845780
  S 2.3257665512334404 2.0272038346780299 0.3304975972179110
  S 2.0389780545899900 2.2385131738934598 0.2248242638845780
  S 2.0389780545899900 2.2385131738934598 0.3304975972179110
  S 2.3006068320907702 2.2636728930361301 0.2248242638845780
  S 2.3006068320907702 2.2636728930361301 0.3304975972179110
  S 2.5873953287342202 2.0523635538207001 0.2248242638845780
  S 2.5873953287342202 2.0523635538207001 0.3304975972179110
  S 2.8490241062350004 2.0775232729633699 0.2248242638845780
  S 2.8490241062350004 2.0775232729633699 0.3304975972179110
  S 2.5622356095915499 2.2888326121788101 0.2248242638845780
  S 2.5622356095915499 2.2888326121788101 0.3304975972179110
  S 2.8238643870923203 2.3139923313214803 0.2248242638845780
  S 2.8238643870923203 2.3139923313214803 0.3304975972179110
  S 2.0138183354473203 2.4749822322515600 0.2248242638845780
  S 2.0138183354473203 2.4749822322515600 0.3304975972179110
  S 2.2754471129481000 2.5001419513942400 0.2248242638845780
  S 2.2754471129481000 2.5001419513942400 0.3304975972179110
  S 2.2502873938054306 2.7366110097523402 0.2248242638845780
  S 2.2502873938054306 2.7366110097523402 0.3304975972179110
  S 2.5370758904488806 2.5253016705369098 0.2248242638845780
  S 2.5370758904488806 2.5253016705369098 0.3304975972179110
  S 2.7987046679496506 2.5504613896795800 0.2248242638845780
  S 2.7987046679496506 2.5504613896795800 0.3304975972179110
  S 2.5119161713062006 2.7617707288950100 0.2248242638845780
  S 2.5119161713062006 2.7617707288950100 0.3304975972179110
  S 2.7735449488069799 2.7869304480376802 0.2248242638845780
  S 2.7735449488069799 2.7869304480376802 0.3304975972179109
Mo 2.1914794595308900 2.0957407067435998 0.5365454018639770
Mo 2.4414797037754306 2.0957407067436100 0.5365454018639770
Mo 2.6914799480199605 2.0957407067435998 0.5365454018639770
Mo 2.9414801922645006 2.0957407067435998 0.5365454018639770
Mo 2.1914794595308900 2.3457409509881302 0.5365454018639770
Mo 2.1914794595308900 2.5957411952326801 0.5365454018639770
Mo 2.1914794595308900 2.8457414394772105 0.5365454018639770
Mo 2.4414797037754306 2.3457409509881400 0.5365454018639770
Mo 2.6914799480199605 2.3457409509881302 0.5365454018639770
Mo 2.9414801922645006 2.3457409509881400 0.5365454018639770
Mo 2.4414797037754306 2.5957411952326801 0.5365454018639770
Mo 2.6914799480199605 2.5957411952326703 0.5365454018639770
Mo 2.9414801922645006 2.5957411952326703 0.5365454018639770
Mo 2.4414797037754306 2.8457414394772105 0.5365454018639770
Mo 2.6914799480199605 2.8457414394772105 0.5365454018639770
Mo 2.9414801922645006 2.8457414394772105 0.5365454018639770
Mo 2.2301703856856303 2.0976402810831698 0.2773744861068000
Mo 2.4917991631864003 2.1228000002258498 0.2773744861068000
Mo 2.7534279406871907 2.1479597193685205 0.2773744861068000
Mo 2.2050106665429503 2.3341093394412802 0.2773744861068000
Mo 2.1798509474002801 2.5705783977993804 0.2773744861068000
Mo 2.1546912282576098 2.8070474561574796 0.2773744861068000
Mo 2.4666394440437300 2.3592690585839500 0.2773744861068000
Mo 2.7282682215445107 2.3844287777266304 0.2773744861068000
Mo 2.9898969990452899 2.4095884968693002 0.2773744861067999
Mo 2.4414797249010602 2.5957381169420599 0.2773744861068000
Mo 2.7031085024018400 2.6208978360847306 0.2773744861068000
Mo 2.9647372799026104 2.6460575552274004 0.2773744861067999
Mo 2.4163200057583905 2.8322071753001596 0.2773744861068000
Mo 2.6779487832591600 2.8573668944428299 0.2773744861067999
Mo 2.9395775607599406 2.8825266135855001 0.2773744861068000
%ENDBLOCK POSITIONS_FRAC

%BLOCK KPOINTS_LIST
0.2500000000000000 0.2500000000000000 0.0000000000000000    0.500000000000000
0.2500000000000000  -0.2500000000000000 0.0000000000000000    0.500000000000000
%ENDBLOCK KPOINTS_LIST

%BLOCK CELL_CONSTRAINTS
   1    2    3
   4    5    6
%ENDBLOCK CELL_CONSTRAINTS

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK EXTERNAL_EFIELD
0.0000000000    0.0000000000    0.0000000000
%ENDBLOCK EXTERNAL_EFIELD

%BLOCK SPECIES_MASS
   S    32.0600013733
   Mo    95.9400024414
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
   S  S_00PBE.usp
   Mo  Mo_00PBE.usp
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
   S       2
   Mo       5
%ENDBLOCK SPECIES_LCAO_STATES

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