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趙奇一新蟲 (小有名氣)
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[求助]
MS7.0導出來的分數(shù)坐標居然可以大于1，請問這是怎么回事
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我通過MS導出的分數(shù)坐標居然有大于一的數(shù)，請哪位大神解釋一下...我的cell文件貼在下邊了 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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binarec
木蟲 (小有名氣)
- 應(yīng)助: 5 (幼兒園)
- 金幣: 3512.3
- 紅花: 4
- 帖子: 167
- 在線: 171.7小時
- 蟲號: 893268
- 注冊: 2009-11-04
- 性別: GG
- 專業(yè): 金屬材料表面科學與工程
2樓2015-12-21 23:11:10
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