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IB3.EXP @ 1453

Last change on this file since 1453 was 1453, checked in by vondreele, 9 years ago
get HKLF data type into RefDict? create a SetDefaultDData routine in GSASII.py fix copyflags for sc extinction coeff fix neutron resonant ff for TOF fix error in making Hessian v-cov matrix - now matches the Jabobian one put names in the Es, Ep & Eg sc extinction coeff fix errors in SCExtinction - still problem with derivatives
File size: 10.6 KB

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1	VERSION 6 Wed Nov 10 15:42:12 2010
2	DESCR Single crystal GSAS exercise
3	HSTRY 1 CAD4RD Win32 Oct 09 15:27:55 2011
4	HSTRY 2 EXPEDT Win32 Oct 09 15:27:59 2011 S A F-EDT
5	HSTRY 3 SCABS Win32 Oct 09 15:27:59 2011 Finished
6	HSTRY 4 SCMERGE Win32 Oct 09 15:28:00 2011
7	HSTRY 5 EXPEDT Win32 Oct 09 15:28:00 2011 LA LO
8	HSTRY 6 GENLES Win32 Oct 09 15:28:00 2011 Sdsq= 0.111E+05 S/E= 0.776E-04
9	HSTRY 7 EXPEDT Win32 Oct 09 15:28:00 2011 LA
10	HSTRY 8 GENLES Win32 Oct 09 15:28:00 2011 Sdsq= 0.599E+04 S/E= 0.280E-02
11	HSTRY 9 EXPEDT Win32 Jan 30 15:32:30 2013 L O
12	HSTRY 10 GENLES Win32 Jan 30 15:32:35 2013
13	HSTRY 11 GENLES Win32 Apr 18 15:20:59 2013
14	HSTRY 12 EXPEDT Win32 May 02 11:05:24 2013 L L
15	HSTRY 13 GENLES Win32 May 02 11:05:28 2013
16	HSTRY 14 EXPEDT Win32 Jul 30 15:03:20 2014 L O
17	DSGL CDAT1 DRAD ARAD NOFO
18	FOUR CDAT1 PTSN X 1 NOPR 0.00 999.99
19	GNLS RUN on Oct 09 15:28:00 2011 Total cycles run 9 5994.5
20	GNLS CDAT1 MXCY 5 RFN-F WGHT 0 DSMN 0 DSMX9999NEGI Y SGLM 15SGLU9999
21	GNLS CDAT2 FREE 500
22	GNLS SHFTS 0.04 0.01
23	AFAC F 3.539210.2825 2.6412 4.2944 1.5170 .2615 1.024326.1476 .2776 RHF
24	AFAC F_ 18.998 .5654 .0096
25	AFAC F_SIZ 1.30 1.10 1.35 67
26	AFAC F_XAB 1676 1008 503.2 49.99 26.84 2790. 779.0
27	AFAC F_XF1 0.132 0.104 0.073 0.017 0.010 0.170 0.092-0.003-0.003-0.003
28	AFAC F_XF2 0.119 0.085 0.053 0.010 0.006 0.171 0.072 0.001 0.001 0.000
29	AFAC H .49300210.5109.32291226.1257.1401913.14236.04081057.7997.003038 SDS
30	AFAC H_ 1.008-.3741 20.6 19.2
31	AFAC H_SIZ 0.98 0.78 1.20 118
32	AFAC H_XAB .6888 .6700 .6548 .6238 .6131 .7240 .6640
33	AFAC H_XF1 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
34	AFAC H_XF2 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
35	AFAC O 3.048513.2771 2.2868 5.7011 1.5463 .3239 .867032.9089 .2508 RHF
36	AFAC O_ 15.999 .5805 .00019
37	AFAC O_SIZ 1.09 0.89 1.45 96 1.40
38	AFAC O_XAB 988.0 590.6 293.1 30.48 17.21 1730. 478.0
39	AFAC O_XF1 0.093 0.072 0.049 0.011 0.006 0.121 0.063-0.002-0.003-0.003
40	AFAC O_XF2 0.073 0.052 0.032 0.006 0.004 0.106 0.044 0.000 0.000 0.000
41	AFAC SB 19.6418 5.303419.0455 .4607 5.037127.9074 2.682775.2825 4.5909 RHF
42	AFAC SB_ 121.75 .557 4.91
43	AFAC SB_SIZ 1.79 1.59 2.20 76
44	AFAC SB_XAB 148300 96950 53890 6675 3449200000 77400
45	AFAC SB_XF1 -3.064-0.987-0.056-0.587-1.055-9.214-0.519 0.056 0.062 0.061
46	AFAC SB_XF2 11.103 8.562 5.895 1.546 1.01012.766 7.537 1.220 1.151 0.883
47	EXPR HTYP1 SXC
48	EXPR NATYP 4
49	EXPR NHST 1
50	EXPR ATYP 1 SB 1 1.79 1.59 2.20 76
51	EXPR ATYP 2 O 1 1.09 0.89 1.45 96 1.40
52	EXPR ATYP 3 F 1 1.30 1.10 1.35 67
53	EXPR ATYP 4 H 0 0.98 0.78 1.20 118
54	EXPR NMXTLS 1 0 0 0 0 0 0 0 0
55	EXPR NPHAS 1 0 0 0 0 0 0 0 0
56	EXPR PTSNRL 2603
57	REFN GDNFT Reduced CHI**2 = 25.19 for 14 variables
58	REFN STATS Cycle 9 There were 252 observations. Total CHI**2 = 5.9945E+03
59	CIF AUTHOR rvd
60	CRS1 PNAM H3OSbF6
61	CRS1 ABSCO 1229.96 799.59 441.55 54.09 28.01 0.48 0.48
62	CRS1 ATYPS 4
63	CRS1 F000 27.261 927.945
64	CRS1 FRML1SB 8.00O 8.00F 48.00H 24.00
65	CRS1 NATOM 3
66	CRS1 ABC 10.13996 10.13996 10.13996
67	CRS1 ABCSIG 0.007000 0.007000 0.007000 N 0
68	CRS1 ANGLES 90.00000 90.00000 90.00000
69	CRS1 ANGSIG 0.0000 0.0000 0.0000
70	CRS1 AT 10A SB 0.000000 0.000000 0.000000 1.000000Sb 8 000
71	CRS1 AT 10B 0.015621 0.015621 0.015621 0.004400 0.004400 0.004400 A XU
72	CRS1 AT 11A O 0.250000 0.250000 0.250000 1.000000O 8 000
73	CRS1 AT 11B 0.037608 0.037608 0.037608 0.015591 0.015591 0.015591 A XU
74	CRS1 AT 12A F 0.058879 0.140879 0.395700 1.000000F 48 000
75	CRS1 AT 12B 0.036765 0.022977 0.027574 -0.004302 0.010372 0.004807 A XU
76	CRS1 CELVOL 1042.573
77	CRS1 CHMF 1 SB 1.00
78	CRS1 CHMF 2 O 1.00
79	CRS1 CHMF 3 F 6.00
80	CRS1 DENSTY 3.265
81	CRS1 FMHST1 1
82	CRS1 FMPCTL 100 100 100 0 0 0 25 50 50
83	CRS1 SG SYM I b 3
84	CRS1 SPAXIS 0 0 1
85	CRS11 EXTSN 1 YNN 000 G
86	CRS11 EXTSN1 1.000E-10 1.000E-10 1.000E-10
87	HAP1 1ELMFR1 1.0000 N 0
88	HAP1 1EXTMAX Max. Extinction is 1.00000
89	HAP1 1XTLELM 1 0 0 0 0 0 0 0 0
90	HST 1 HFIL ..\example\OXONIUM.DAT
91	HST 1 HNAM KENT'S H3O+SBF5- LOW TEMP -50C 173 4.0 1.3 5.9
92	HST 1 INST 1
93	HST 1 CDAT1 MoKa SPHR+PSI F 0.150 0.010 2.000 0 0.0000
94	HST 1 INAME cad4
95	HST 1 IRAD 4
96	HST 1 NFOBS 259 0 0 0 0 0 0 0 0
97	HST 1 NPSI1 37 14 8 0
98	HST 1 NPSIS 1
99	HST 1 NREF 1460 0.61940
100	HST 1 NREFM 367 0.61940
101	HST 1 R-FAC 259 0.06090 5.450003E+02 7 0.05421
102	HST 1COS2TM 0.95528
103	HST 1FSQMAX 3.603802E+04
104	HST 1HSCALE 0.45236 Y 0
105	HST 1LAMBDA 0.709300 0.713590 0.000000
106	HST 1MRG-R wR(Fsq)= 0.132 wR(F)= 0.046 R(Fsq)= 0.090 R(F)= 0.052 N(I)= 367
107	HST 1O-CHI 91.453
108	HST 1O-OMG 64.611
109	HST 1O-PHI 344.102
110	HST 1PSIA11 0.00 10.00 20.00 30.00 40.00 50.00 60.00 70.00 80.00
111	HST 1PSIA12 90.00 100.00 110.00 120.00 130.00 140.00 150.00 160.00 170.00
112	HST 1PSIA13-180.00-170.00-160.00-150.00-140.00-130.00-120.00-110.00-100.00
113	HST 1PSIA14 -90.00 -80.00 -70.00 -60.00 -50.00 -40.00 -30.00 -20.00 -10.00
114	HST 1PSIA15 0.00
115	HST 1PSIINT 10.00000 9
116	HST 1PSIV11 0.9841 0.9372 0.7982 0.9360 0.9400 0.8914 0.9389 0.9972 0.9715
117	HST 1PSIV12 1.0401 1.0904 1.0429 1.0281 1.1630 1.1687 1.1607 1.1167 1.0664
118	HST 1PSIV13 0.8971 0.9743 0.8085 0.8720 0.8748 0.8194 0.8766 0.9314 0.9875
119	HST 1PSIV14 0.8268 0.9343 0.9921 1.1167 1.1236 1.2734 1.1293 1.1127 1.1179
120	HST 1PSIV15 1.0601
121	HST 1REFLEN 36
122	HST 1TRNSLM Max. Transmission 0.37425 Min. Transmission 0.25310
123	INST NINSTS 1
124	INST 1 IFIL ..\example\CAD4.prm
125	INST 1 NAME Test of a constant wavelength xray source
126	INST 1ATTNCU 1.54 1.0 3.02 1.0 1.0 1.0 1.0
127	INST 1ATTNMO 0.71069 1.0 16.23 1.0 1.0 1.0 1.0
128	INST 1CHIR 1.
129	INST 1OMGR 1.
130	INST 1PHIR -1.
131	ZZZZZZZZZZZZ Last EXP file record
132	HSTRY 15 GENLES Win32 Jul 30 15:03:24 2014

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