24小时热门版块排行榜

返回列表

jianglinglei

金虫 (正式写手)

应助: 2 (幼儿园)
金币: 3145.6
散金: 17
红花: 18
帖子: 634
在线: 121.9小时
虫号: 1594153
注册: 2012-02-01
专业: 药剂学

[求助] shelxl 一直弹出wrong number or numeric parameters是为什么啊

大家好，我是学习shelxl的新虫，初学遇到好多问题。用shelxl运行，一直弹出式wrong number or numeric parameters, 然后就运行不下去了。
*ins 文件粘在下面了，麻烦老师帮我分析一下是什么问题。谢谢啦。

TITL First Disorder Example: ga-cage in C2/c
CELL 0.71073  23.681  10.805  23.266  90.000 102.56  90.000
ZERR 4.00 0.006 0.003 0.005 0.000 0.02 0.000
LATT 7
SYMM -X, Y, 0.5-Z
SFAC C  H  N  Si Ga
UNIT 184  384  32  16  16
L.S. 10
EXTI 0.000000
ACTA
BOND
FMAP 2
PLAN 20
size 0.2 0.2 0.2
WGHT 0.000000 0.000000
FVAR 0.111470 0.5 0.500000
temp -140
HFIX C13A C13B C15A C15B
Ga1 5 0.447976 0.122805 1.039067  11.000000 0.013480 =
         0.020930 0.016190  -0.002640 0.001600 0.003410
C12 1 0.400406 0.238305 1.073177  11.000000 0.028070
PART 1
AFIX 23
H12A 2 0 0 0  21.000000  -1.500000
H12B 2 0 0 0  21.000000  -1.500000
PART 2
H12C 2 0 0 0 -21.000000  -1.500000
H12D 2 0 0 0 -21.000000  -1.500000
AFIX 0
PART 1
C13B 1 0.438690 0.336357 1.110199  21.000000 0.063460
AFIX 33
H13D 2 0.414454 0.393448 1.127004  21.000000  -1.500000
H13E 2 0.459710 0.382524 1.085213  21.000000  -1.500000
H13F 2 0.466398 0.295825 1.142064  21.000000  -1.500000
PART 2
AFIX 0
C13A 1 0.440101 0.305599 1.129773 -21.000000  -0.003920
AFIX 33
H13A 2 0.416307 0.363050 1.146947 -21.000000  -1.500000
H13B 2 0.471254 0.351431 1.117610 -21.000000  -1.500000
H13C 2 0.456829 0.243153 1.159108 -21.000000  -1.500000
PART 0
AFIX 0
Ga2 5 0.445576  -0.190203 1.031364  11.000000 0.016500 =
         0.019500 0.016760 0.000630 0.003290  -0.001180
C14 1 0.424045  -0.334345 0.979328  11.000000 0.032690
PART 1
AFIX 23
H14A 2 0 0 0  21.000000  -1.500000
H14B 2 0 0 0  21.000000  -1.500000
AFIX 0
PART 2
AFIX 23
H14C 2 0 0 0 -21.000000  -1.500000
H14D 2 0 0 0 -21.000000  -1.500000
AFIX 0
PART 1

C15B 1 0.400530  -0.443330 1.000823  21.000000 0.154650
AFIX 33
H15D 2 0.390577  -0.504113 0.968962  21.000000  -1.500000
H15F 2 0.365694  -0.421205 1.014812  21.000000  -1.500000
H15E 2 0.429294  -0.478944 1.033345  21.000000  -1.500000
PART 2
AFIX 0
C15A 1 0.368227  -0.398962 0.991346 -21.000000  -0.006140
AFIX 33
H15A 2 0.358292  -0.470102 0.964954 -21.000000  -1.500000
H15B 2 0.336059  -0.339879 0.984239 -21.000000  -1.500000
H15C 2 0.375550  -0.427169 1.032333 -21.000000  -1.500000
PART 0
AFIX 0
C16 1 0.423176  -0.189755 1.109060  11.000000 0.028200
C17 1 0.358950  -0.146683 1.104867  11.000000 0.039600
Si1 4 0.435388 0.027526 0.927545  11.000000 0.012290 =
         0.018310 0.013480  -0.000910 0.000410 0.002620
N2    3 0.483239  -0.071452 0.908724  11.000000 0.015210
N3    3 0.414220  -0.028631 0.991739  11.000000 0.014760
N4    3 0.468796 0.164523 0.962265  11.000000 0.016690
N1    3 0.379528 0.060066 0.868619  11.000000 0.014990
Si2 4 0.366105  -0.025745 0.801970  11.000000 0.017890 =
         0.023350 0.014470  -0.003300  -0.000590 0.002810
C7    1 0.427239  -0.007116 0.762456  11.000000 0.030220
C8    1 0.297406 0.034377 0.753788  11.000000 0.028760
C9    1 0.359106  -0.198476 0.813794  11.000000 0.028280
C10 1 0.352112  -0.267081 0.754904  11.000000 0.052650
C11 1 0.307788  -0.235145 0.842374  11.000000 0.052380
C1    1 0.345798 0.171441 0.873278  11.000000 0.016850
C2    1 0.363387 0.287329 0.854594  11.000000 0.022780
C3    1 0.330248 0.393254 0.859589  11.000000 0.030810
C4    1 0.280339 0.385572 0.882671  11.000000 0.036050
C5    1 0.262761 0.271828 0.900159  11.000000 0.030360
C6    1 0.295079 0.162803 0.895292  11.000000 0.020510
C20 1 0.415846 0.303204 0.827710  11.000000 0.024960
C21 1 0.454919 0.413752 0.855149  11.000000 0.036310
C22 1 0.396901 0.325211 0.760270  11.000000 0.037820
C60 1 0.272052 0.040840 0.914361  11.000000 0.025220
C61 1 0.211917 0.007277 0.874457  11.000000 0.034520
C62 1 0.264440 0.046666 0.978976  11.000000 0.034040
HKLF 4
END
HKLF 4
REM  First Disorder Example: ga-cage in C2/c
REM R1=  0.0593 for 5322 Fo > 4sig(Fo)  and  0.0658 for all 5937 data
REM 156 parameters refined using    0 restraints

回复此楼