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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) |
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)
木蟲 (正式寫手)
鐵桿木蟲 (知名作家)
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COMM Synthesis, structural and magnetic characterisation of the double ! Current global Chi2 (Bragg contrib.) = 3.193 ! Files => DAT-file: smo-1(2).dat, PCR-file: 2 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 75 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 ->Patt# 1 1.540560 1.544390 0.50000 40.000 8.0000 0.9100 0.0000 80.00 0.0000 ! !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 15.0000 0.020000 130.0000 0.000 0.000 ! !2Theta/TOF/E(Kev) Background for Pattern# 1 15.9800 37.0302 31.00 17.1600 29.6284 41.00 19.1000 25.3750 51.00 20.8600 22.7337 61.00 22.4800 20.3693 71.00 22.8000 20.5631 81.00 24.5200 20.8940 91.00 26.1800 26.6045 101.00 28.7200 -2.5445 111.00 29.0600 26.1723 121.00 31.5000 12.5755 131.00 32.1800 21.0449 141.00 33.9800 7.3427 151.00 35.0000 15.5947 161.00 37.1800 14.9206 171.00 38.5000 10.2089 181.00 39.7000 13.8130 191.00 41.8600 13.1444 201.00 43.4000 14.4321 211.00 44.3000 25.8602 221.00 46.3000 15.5271 231.00 48.6200 14.6023 241.00 48.7400 15.0736 251.00 50.4600 20.6076 261.00 53.0200 14.1212 271.00 53.3400 14.9728 281.00 54.9400 28.0968 291.00 57.8400 10.0354 301.00 58.3800 15.9457 311.00 59.9200 13.0669 321.00 61.0000 15.4938 331.00 63.1800 11.9062 341.00 65.4800 14.2477 351.00 65.9000 12.7815 361.00 67.2600 12.9193 371.00 68.8000 13.8120 381.00 70.5200 19.4061 391.00 73.2600 16.8020 401.00 74.3200 13.2314 411.00 75.1400 16.1736 421.00 77.0600 18.7494 431.00 78.4800 17.0177 441.00 80.6000 15.3577 451.00 82.2400 12.8063 461.00 83.5400 15.4226 471.00 85.3200 15.1398 481.00 86.2000 12.3793 491.00 87.9600 12.7772 501.00 88.7400 10.6657 511.00 90.4800 13.3326 521.00 92.6000 11.4267 531.00 93.7600 15.0763 541.00 96.1000 9.9602 551.00 96.6800 12.0673 561.00 98.2400 12.5221 571.00 99.3600 15.0574 581.00 102.0200 11.6593 591.00 102.4200 17.6407 601.00 104.5000 11.0787 611.00 105.5400 15.0790 621.00 107.0200 15.9024 631.00 109.0200 18.2238 641.00 111.5400 8.0143 651.00 112.4800 17.6426 661.00 113.2000 18.4987 671.00 115.5400 12.0484 681.00 116.9400 15.2958 691.00 119.2600 14.8836 701.00 119.5800 16.9686 711.00 122.3200 13.4980 721.00 122.4800 16.5354 731.00 125.3800 14.5116 741.00 125.9000 9.7970 751.00 128.0600 15.8609 761.00 128.5800 16.5746 771.00 ! ! 99 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.10938 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: 4.48 !------------------------------------------------------------------------------- Synthesis, structural and magnetic characterisation of the double ! !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 0 990.230 0 5 0 ! I 41/a <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes ! beta11 beta22 beta33 beta12 beta13 beta23 /Codes Sr1 Sr 0.00000 0.25000 0.62500 0.00000 0.25125 0 0 2 0 0.00 0.00 0.00 0.00 881.00 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00 0.00 0.00 0.00 0.00 0.00 Mo1 Mo 0.00000 0.25000 0.12500 0.00000 0.25005 0 0 2 0 0.00 0.00 0.00 0.00 891.00 0.00927 0.00927 0.00204 0.00000 0.00000 0.00000 911.00 911.00 921.00 0.00 0.00 0.00 O1 O 0.24289 0.11549 0.04442 0.00000 1.03424 0 0 2 0 0.00 0.00 0.00 0.00 901.00 0.00633 0.00831 0.00146 0.00358 0.00011 -0.00118 941.00 951.00 961.00 971.00 981.00 991.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.19626E-03 0.33016 0.00000 0.00000 0.00000 0.00000 0 11.00000 811.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.033599 -0.024715 0.016529 0.002007 0.000000 0.000007 0.000000 0 821.000 831.000 801.000 841.000 0.000 931.000 0.000 ! a b c alpha beta gamma #Cell Info 5.397207 5.397207 12.034083 90.000000 90.000000 90.000000 781.00000 781.00000 791.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00887 0.00000 0.17383 0.09886 0.00000 0.00000 871.00 0.00 851.00 861.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 15.000 130.000 1 |
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