| 查看: 936 | 回复: 1 | |||
[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 |
回复此楼» 猜你喜欢
国社科申报系统有变化
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有5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:8O5.5.1.O.54,科目齐全,可+急
已经有5人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有5人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,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5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6人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有5人回复
-
面上意见出来了
已经有16人回复
binarec
木虫 (小有名气)
- 应助: 5 (幼儿园)
- 金币: 3512.3
- 红花: 4
- 帖子: 167
- 在线: 171.7小时
- 虫号: 893268
- 注册: 2009-11-04
- 性别: GG
- 专业: 金属材料表面科学与工程
2楼2015-12-21 23:11:10
30