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[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
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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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2楼2015-12-21 23:11:10