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lan784846970新蟲 (小有名氣)
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[求助]
我在用vasp中優(yōu)化結(jié)構(gòu)自動(dòng)停掉，也沒有警告，急求高人指點(diǎn)，多謝
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position of ions in cartesian coordinates (Angst): 0.00010557 6.09491793 0.00000000 5.27830106 3.04755039 8.45625352 10.55691882 6.09491793 0.00000000 15.83511431 3.04755039 8.45625352 -5.27830106 15.23738625 0.00000000 -0.00010557 12.19001871 8.45625352 5.27851219 15.23738625 0.00000000 10.55670768 12.19001871 8.45625352 0.00010557 6.09491793 16.91250705 5.27830106 3.04755039 25.36876057 10.55691882 6.09491793 16.91250705 15.83511431 3.04755039 25.36876057 -5.27830106 15.23738625 16.91250705 -0.00010557 12.19001871 25.36876057 5.27851219 15.23738625 16.91250705 10.55670768 12.19001871 25.36876057 0.00010557 6.09491793 6.47072520 0.00010557 6.09491793 23.38323225 -5.27830106 15.23738625 6.47072520 5.27830106 3.04755039 31.83948577 10.55691882 6.09491793 6.47072520 10.55691882 6.09491793 23.38323225 -0.00010557 12.19001871 14.92697872 15.83511431 3.04755039 31.83948577 5.27830106 3.04755039 14.92697872 -5.27830106 15.23738625 23.38323225 5.27851219 15.23738625 6.47072520 -0.00010557 12.19001871 31.83948577 15.83511431 3.04755039 14.92697872 5.27851219 15.23738625 23.38323225 10.55670768 12.19001871 14.92697872 10.55670768 12.19001871 31.83948577 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.12500.12500.2500 plane waves: 211018 k-point 2 : 0.2500-.12500.2500 plane waves: 211018 k-point 3 : 0.37500.12500.2500 plane waves: 211054 k-point 4 : 0.5000-.37500.2500 plane waves: 211054 k-point 5 : 0.12500.50000.2500 plane waves: 211054 k-point 6 : -.37500.12500.2500 plane waves: 211024 k-point 7 : -.25000.37500.2500 plane waves: 211024 k-point 8 : 0.12500.25000.2500 plane waves: 211024 k-point 9 : -.12500.12500.2500 plane waves: 210972 k-point 10 : 0.00000.12500.2500 plane waves: 210972 k-point 11 : 0.37500.37500.2500 plane waves: 211068 k-point 12 : -.2500-.37500.2500 plane waves: 211068 k-point 13 : -.37500.37500.2500 plane waves: 211042 k-point 14 : 0.00000.37500.2500 plane waves: 211042 maximum and minimum number of plane-waves per node : 211068210972 maximum number of plane-waves: 211068 maximal index in each direction: IXMAX= 33 IYMAX= 33 IZMAX= 52 IXMIN=-33 IYMIN=-33 IZMIN=-53 NGX is ok and might be reduce to 134 NGY is ok and might be reduce to 134 NGZ is ok and might be reduce to 212 |
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3樓2013-03-11 08:44:07
2樓2013-03-10 23:26:42
lan784846970
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