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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体解析 » 晶体解析问题
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chenjing3636

木虫 (小有名气)

[求助] 晶体解析问题 已有2人参与

如图，checkcif时出现这么多G类错误，应该如何解决呢？
PLAT300_ALERT_4_G Atom Site Occupancy of >O1 is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O2 is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O3 is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >N6 is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O1’ is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O2’ is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O3’ is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <N6’ is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O1_a is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O2_a is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O3_a is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >N6_a is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O1’_a is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O2’_a is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O3’_a is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <N6’_a is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O1_b is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O2_b is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O3_b is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >N6_b is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O1’_b is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O2’_b is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O3’_b is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <N6’_b is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O1_c is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O2_c is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O3_c is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >N6_c is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O1’_c is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O2’_c is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O3’_c is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <N6’_c is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O1_d is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O2_d is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >O3_d is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of >N6_d is Constrained at 0.683 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O1’_d is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O2’_d is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <O3’_d is Constrained at 0.317 Check
PLAT300_ALERT_4_G Atom Site Occupancy of <N6’_d is Constrained at 0.317 Check

晶体解析问题
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1楼 2015-01-12 08:38:04
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chenjing3636: 金币+5 2015-01-13 16:38:29
G类错误其实没事，没有A、B类错误就行了，这些G类错误看起来都是无序之后精修占有率造成的
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以大多数人的努力程度，还轮不到去拼天赋的地步
2楼2015-01-12 09:42:19
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感谢参与，应助指数 +1
chenjing3636: 金币+15, ★★★★★最佳答案 2015-01-13 16:38:34
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3楼2015-01-12 11:35:43
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chenjing3636

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引用回帖:
3楼: Originally posted by lich666 at 2015-01-12 11:35:43
为啥这个占有率不使用自有变量精修，而是自己指定呢？

我都不懂啊，难道是因为这个原因导致的这么多G类错误吗？
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4楼2015-01-13 16:23:58
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5楼2015-01-13 19:55:41
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chenjing3636

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引用回帖:
5楼: Originally posted by lich666 at 2015-01-13 19:55:41
应该是这个样子。。。别part过的原子的占有率指定成21和-21，不要打10.xxxx的数字。...

那您能帮我把这些G类错误去掉吗？
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6楼2015-01-14 10:47:17
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7楼2015-01-14 11:10:50
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