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shelly0026铁虫 (初入文坛)
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[求助]
fullprof 两相精修，背底根本下不来 已有1人参与
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求助！ fullprof 两相精修，背底根本下不来，调任何其他参数都没有用，是我pcr文件没有写好吗？ pcr文件如下： COMM NCNO ! Current global Chi2 (Bragg contrib.) = 0.4449E+08 ! Files => DAT-file: NCNO.dat, PCR-file: NCNO !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 2 51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 0 1 0 4 0 0 3 0 0 0 0 0 0 0 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544390 0.28088 40.000 8.0000 0.9100 0.0000 20.00 0.0000 0.0000 ! VARY ratio ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 30 0.10 1.00 1.00 1.00 1.00 10.0131 0.026000 79.9791 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 10.5591 489.8715 31.00 12.6391 235.5980 41.00 13.7051 371.2818 51.00 15.2391 246.9875 61.00 16.7991 349.9924 71.00 18.0991 119.1248 81.00 19.1651 560.1750 91.00 20.5951 -1154.3147 101.00 22.2851 -2375.1323 111.00 23.6631 5488.4546 121.00 24.9891 -16602.3301 131.00 26.4451 -16970.9922 141.00 27.7711 -7280.2275 151.00 29.0711 -109401.2500 161.00 30.3711 117339.7344 171.00 30.8651 -45983.0039 181.00 33.0231 203574.4062 191.00 34.1411 -22669.5879 201.00 36.0131 655.5518 211.00 37.4431 60.6612 221.00 38.7171 -31565.7559 231.00 39.0031 1017.8768 241.00 41.1351 -4593.6753 251.00 42.8511 -2960.9583 261.00 43.9951 -16917.4531 271.00 45.2951 -3672.7024 281.00 45.6851 2518.5710 291.00 48.2071 -440.3299 301.00 48.8311 -4252.1289 311.00 50.0791 3023.2585 321.00 51.3011 -566.7004 331.00 53.4591 2172.9353 341.00 54.2391 -4363.5005 351.00 56.0591 -17381.3184 361.00 56.8131 -8296.3203 371.00 59.2311 2738.7961 381.00 60.0891 586.9403 391.00 61.3111 662.2958 401.00 62.8451 -2124.4507 411.00 64.6651 -194.7447 421.00 65.7831 -5181.5513 431.00 66.3811 -12375.6328 441.00 68.7211 107.9439 451.00 70.1251 511.6927 461.00 70.5151 1716.9318 471.00 71.7891 -30506.7910 481.00 73.7391 2152.5640 491.00 74.6231 -769.8886 501.00 76.1831 260.0551 511.00 78.1331 1194.7108 521.00 79.9011 -70191.6016 531.00 ! ! 53 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.25983 21.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 22860.42 !------------------------------------------------------------------------------- Neutron powder profile refinement of ferroelectric and ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 7 0 0 0.0 0.0 1.0 0 0 0 0 0 1311.155 0 5 0 ! P b m a <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Nb1 Nb 0.27050 0.12310 0.24700 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Na1 Na 0.75000 0.00000 0.25700 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Na2 Na 0.78100 0.25000 0.25400 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O1 O 0.25000 0.00000 0.30400 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O2 O 0.23200 0.25000 0.18000 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O3 O 0.02500 0.14100 0.53300 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O4 O 0.45600 0.10900 -0.03600 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.10136E-01 0.00001 0.00000 0.00000 0.00000 0.00000 0 0.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.011748 -0.003893 0.005768 0.054064 0.000000 -0.000010 0.000000 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 5.568019 15.516597 5.503697 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 3.71586 -1.77683 7.03634 -4.71516 0.00 0.00 0.00 0.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 37828.97 !------------------------------------------------------------------------------- Cs2Nb4O11 ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 35 0 0 0.0 0.0 1.0 0 0 0 0 0 6507.437 0 5 0 ! P 2 n n <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Cs1 Cs 0.08790 0.07520 -0.00210 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Cs2 Cs 0.10840 0.30800 -0.00890 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Cs3 Cs 0.37770 0.07530 0.49830 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Cs4 Cs 0.35660 0.30820 0.49580 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb1 Nb 0.49390 0.37520 0.00250 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb2 Nb 0.22530 0.18730 0.23090 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb3 Nb 0.74220 0.31060 0.23400 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb4 Nb 0.23090 0.43840 0.24610 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb5 Nb 0.50000 0.00000 0.00000 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb6 Nb -0.04000 0.00000 0.50000 0.00000 0.50000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb7 Nb 0.47130 0.12600 0.00260 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb8 Nb 0.48530 0.24890 0.00520 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Nb9 Nb 0.73290 0.06110 0.25260 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O1 O 0.05060 0.31550 0.50190 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O2 O 0.06210 0.05230 0.50050 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O3 O 0.10990 0.49990 0.29320 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O4 O 0.10750 0.13440 0.31060 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O5 O 0.11260 0.23400 0.31990 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O6 O 0.09610 0.40130 0.30680 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O7 O 0.11260 0.13450 0.68730 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O8 O 0.11040 0.23400 0.67980 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O9 O 0.09440 0.40010 0.68970 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O10 O 0.17550 0.18540 0.00110 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O11 O 0.18770 0.44600 -0.00200 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O12 O 0.30160 0.18510 0.49830 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O13 O 0.28520 0.44850 0.50110 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O14 O 0.35890 0.13940 0.17740 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O15 O 0.36150 0.23280 0.18690 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O16 O 0.36340 0.39960 0.18610 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O17 O 0.35800 0.49980 0.19440 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O18 O 0.35370 0.13930 0.82400 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O19 O 0.36520 0.23300 0.81240 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O20 O 0.36350 0.39940 0.81630 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O21 O 0.40720 0.05000 0.00130 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O22 O 0.42540 0.31640 0.00280 0.00000 1.00000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.54567E-03 0.00001 0.00000 0.00000 0.00000 0.00000 0 0.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.004133 -0.007618 0.006255 0.018961 0.000000 0.000000 0.000000 0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 10.484000 28.898006 7.464000 90.000000 90.000000 90.000000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 10.013 79.979 1  图片1.jpg |
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- 附件 2 : NCNO.dat
- 附件 3 : NCNO_XRD.dat
2016-09-22 00:21:11, 12.04 K
2016-09-22 00:21:13, 22.05 K
2016-09-22 00:21:17, 77.1 K
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