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ARRAY B TOO SMALL
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结构解析到最后，点各向异性后，出现“ARRAY B TOO SMALL FOR THIS PROBLEM”然后导致不能精修。重新解析，权重后一切还正常，点各向异性又出现这样的情况是为什么呢？ 我用的是XSell解的啊 [ Last edited by xingfu0808 on 2009-9-17 at 09:23 ] |
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2楼2009-09-16 14:28:59
etongtong
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3楼2009-09-16 15:11:26
4楼2009-09-17 09:24:15
5楼2009-09-17 09:25:00
etongtong
铁杆木虫 (著名写手)
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xingfu0808(金币+5,VIP+0):非常感谢 9-17 12:56
xingfu0808(金币+5,VIP+0):非常感谢 9-17 12:56
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菜单里有两项你看仔细,XL和XH. 当精修参数大于10000时,XL就算不了, 你就要用XH. SHELXH is a special version of SHELXL for the refinement of very large structures (with more than about 10000 unique atoms). The only difference between shelxh.f and shelxl.f is the first FORTRAN statement in which the array dimensions are specified by means of a PARAMETER statement. If even SHELXH is not large enough, you will need to change the dimensions of the arrays A and B as explained in the comments at the start of the source file. Large versions of SHELXS, SHELXPRO and SHELXA may be created in the same way, but it is rather unlikely that they will ever be required. Further details are provided by comments in the respective sources. SHELXL will print a suitable error message if it is necessary to increase the dimensions of the large arrays A or B. A little care and fine-tuning may be required so that such large structures can be refined efficiently. If the computer does not have enough physical memory available, or if the 'maximum vector length' is set too large, SHELXH will run in disk exercising mode. This 'maximum vector length' refers to the number of reflections that are processed in one vector run, which may be smaller than the number in the input/output buffer. Some trial and error is needed to set the maximum allowed value so that the physical memory is fully exploited with a minimum of disk I/O for the virtual memory swap file. This number is set as the fourth parameter on the L.S. or CGLS instruction, and should be a multiple of 8; a good value to try for a 64MB computer is 64 (the third number on the L.S. or CGLS instruction is almost always zero). The array B is used as working space for these vectors (CGLS and L.S.) as well as for the least-squares matrix (L.S.). If the array B is not big enough, the program will use a smaller maximum vector run. |
6楼2009-09-17 11:42:09
etongtong
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7楼2009-09-17 11:53:50