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hengyu1986木蟲 (正式寫手)
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[求助]
對(duì)SrMoO4精修是在精修不下去了。。。
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| 哪位大神給幫幫忙,小弟用full-prof精修SrMoO4時(shí)只能將RP降低到16%,data是步進(jìn)的。大家給幫幫忙。 |
精修數(shù)據(jù)練習(xí) |
木蟲 (正式寫手)
鐵桿木蟲 (職業(yè)作家)
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I 41/A <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Sr SR 0.00000 0.25000 0.62500 2.84262 0.29220 0 0 0 0 0.00 0.00 0.00 121.00 0.00 Mo MO 0.00000 0.25000 0.12500 1.11946 0.25202 0 0 0 0 0.00 0.00 0.00 131.00 0.00 O O 0.27333 0.61797 0.54693 6.09742 1.38416 0 0 0 0 51.00 61.00 71.00 141.00 0.00 你的Occ是怎么來(lái)的? |
鐵桿木蟲 (職業(yè)作家)
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我修改后的pcr文件,僅供參考 COMM 1 ! Current global Chi2 (Bragg contrib.) = 3.308 ! Files => DAT-file: smo-1.dat, PCR-file: smo-1-2 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 75 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ! !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 1 0 0 0 0 0 0 0 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.540560 1.544390 0.43000 40.000 15.0000 0.0000 0.0000 130.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 20 0.10 1.00 1.00 1.00 1.00 15.0000 0.020000 130.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 15.9800 36.8910 0.00 17.1600 30.7850 0.00 19.1000 26.4420 0.00 20.8600 22.4560 0.00 22.4800 20.4790 0.00 22.8000 20.5880 0.00 24.5200 20.8080 0.00 26.1800 26.9330 0.00 28.7200 16.2640 0.00 29.0600 30.6890 0.00 31.5000 12.6640 0.00 32.1800 22.6350 0.00 33.9800 13.1100 0.00 35.0000 14.6940 0.00 37.1800 13.7290 0.00 38.5000 7.1630 0.00 39.7000 13.6960 0.00 41.8600 10.5910 0.00 43.4000 12.2040 0.00 44.3000 24.0010 0.00 46.3000 18.9810 0.00 48.6200 17.2540 0.00 48.7400 14.9990 0.00 50.4600 19.4080 0.00 53.0200 16.2100 0.00 53.3400 13.4040 0.00 54.9400 31.2900 0.00 57.8400 16.3100 0.00 58.3800 15.4520 0.00 59.9200 13.0040 0.00 61.0000 16.5980 0.00 63.1800 11.1680 0.00 65.4800 13.9810 0.00 65.9000 13.2130 0.00 67.2600 11.5190 0.00 68.8000 14.8300 0.00 70.5200 21.5130 0.00 73.2600 12.3690 0.00 74.3200 14.6730 0.00 75.1400 15.3300 0.00 77.0600 21.5420 0.00 78.4800 18.2680 0.00 80.6000 17.2120 0.00 82.2400 9.0890 0.00 83.5400 17.2410 0.00 85.3200 11.9770 0.00 86.2000 16.5540 0.00 87.9600 13.9850 0.00 88.7400 9.9880 0.00 90.4800 14.5300 0.00 92.6000 13.5880 0.00 93.7600 15.4510 0.00 96.1000 14.7070 0.00 96.6800 12.4100 0.00 98.2400 11.8050 0.00 99.3600 17.4200 0.00 102.0200 10.7820 0.00 102.4200 21.5360 0.00 104.5000 9.6850 0.00 105.5400 15.3100 0.00 107.0200 16.1150 0.00 109.0200 26.5600 0.00 111.5400 22.2330 0.00 112.4800 16.7020 0.00 113.2000 17.6950 0.00 115.5400 37.6870 0.00 116.9400 18.6340 0.00 119.2600 16.9780 0.00 119.5800 24.3210 0.00 122.3200 14.3880 0.00 122.4800 22.5380 0.00 125.3800 17.3190 0.00 125.9000 24.5000 0.00 128.0600 22.0790 0.00 128.5800 29.6180 0.00 ! ! Excluded regions (LowT HighT) for Pattern# 1 15.00 20.00 ! ! 15 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.10823 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: 6.60 !------------------------------------------------------------------------------- ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 3 0 0 0.0 0.0 1.0 0 0 0 0 0 350.480 0 5 0 ! I 41/A <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Sr SR 0.00000 0.25000 0.62500 0.00000 0.25000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 Mo MO 0.00000 0.25000 0.12500 0.00000 0.25000 0 0 0 0 0.00 0.00 0.00 0.00 0.00 O O 0.26459 0.61639 0.54397 0.00000 1.00000 0 0 0 0 130.30 140.30 150.30 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.35904E-03 0.31243 1.84723 0.00000 0.00000 0.00000 0 11.00000 90.300 80.300 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.024145 -0.013797 0.014574 0.000942 0.000000 0.000000 0.000000 0 70.300 60.300 50.300 100.300 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 5.397025 5.397025 12.033593 90.000000 90.000000 90.000000 31.00000 31.00000 41.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 0.15705 0.09813 0.00000 0.00000 0.00 0.00 110.30 120.30 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 20.000 130.000 1 |
木蟲 (正式寫手)
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