'Template for small box PDF fit 'Save this file as "filename.inp" 'Then replace any arrowed text in purple with suitable values for your refinement 'You'll need to have Phil Chater's PDF.inc file in your TOPAS directory or to add #include PDF.inc to the top of this file if it's in this directory r_wp 9.37594364 r_exp 128.80378 r_p 10.1365528 gof 0.0727924574 iters 1000 chi2_convergence_criteria 0.001 continue_after_convergence 'do_errors 'Information on the datafile zrw2o8_ideal_adps_300k_sim_01_cgr.xy was simulated in PDFGui xdd zrw2o8_topas_sim_gr.xy 'xdd zrw2o8_pdfgui_sim_gr.xy weighting = If(X<1.5,0,1); 'calculate the short distances due to adp-7 but weight to zero pdf_data neutron_data 'rebin_with_dx_of 0.02 start_X 0.5 finish_X 50 dQ_damping(!dQ, 0.001) 'Structural information from z:\data\topas_workshop\zrw2o8_pdf_adps\zrw2o8_ideal_adps_300k.cif str phase_name "cubic-ZrW2O8" a lpa 9.155559` b lpa 9.155559` c lpa 9.155559` al 90 be 90 ga 90 volume 767.458` space_group "P213" scale @ 0.993436215` 'if data normalised in Gudrun pdf_zero !zero -0.00 'choose the atomic displacement parameter model here #define use_uiso '#define use_uij '#define use_adp5 #ifdef use_uiso /* start values site Zr1 x xZr1 0.00 y xZr1 0.00 z xZr1 0.00 occ Zr 1 beq @ 1 site W1 x xW1 0.34 y xW1 0.34 z xW1 0.34 occ W 1 beq @ 1 site W2 x xW2 0.60 y xW2 0.60 z xW2 0.60 occ W 1 beq @ 1 site O1 x xO1 0.21 y yO1 0.44 z zO1 0.45 occ O 1 beq @ 1 site O2 x xO2 0.79 y yO2 0.57 z zO2 0.56 occ O 1 beq @ 1 site O3 x xO3 0.49 y xO3 0.49 z xO3 0.49 occ O 1 beq @ 1 site O4 x xO4 0.23 y xO4 0.23 z xO4 0.23 occ O 1 beq @ 1 */ site Zr1 x xZr1 0.00022` y xZr1 0.00022` z xZr1 0.00022` occ Zr 1 beq @ 0.91833` site W1 x xW1 0.34324` y xW1 0.34324` z xW1 0.34324` occ W 1 beq @ 1.70600` site W2 x xW2 0.60073` y xW2 0.60073` z xW2 0.60073` occ W 1 beq @ 0.97976` site O1 x xO1 0.21034` y yO1 0.44343` z zO1 0.44855` occ O 1 beq @ 1.95353` site O2 x xO2 0.79028` y yO2 0.57376` z zO2 0.55680` occ O 1 beq @ 1.12458` site O3 x xO3 0.49407` y xO3 0.49407` z xO3 0.49407` occ O 1 beq @ 2.50682` site O4 x xO4 0.23233` y xO4 0.23233` z xO4 0.23233` occ O 1 beq @ 3.01349` #endif #ifdef use_uij prm !max_shift 0.5 'Angstroms along each axis macro Nvrx(name, value, ref) {x name value min = ref-max_shift/Get(a); max = ref+max_shift/Get(a);} macro Nvry(name, value, ref) {y name value min = ref-max_shift/Get(b); max = ref+max_shift/Get(b);} macro Nvrz(name, value, ref) {z name value min = ref-max_shift/Get(c); max = ref+max_shift/Get(c);} macro Uii_ { min 0.00001 max 0.3 val_on_continue = Limit(Val + Rand(-1, 1) .001, 0.0001, .3); } macro Uij_ { min -0.3 max 0.3 val_on_continue = Limit(Val + Rand(-1, 1) 0.001, -.1, .1) ; } site Zr1 Nvrx(xzr1, 0.00123`,0.00122) Nvry(xzr1, 0.00123`,0.00122) Nvrz(xzr1, 0.00123`,0.00122) occ Zr 1 ADPs { zr1u11 0.01226` Uii_ = Get(u11); = Get(u11); zr1u12 0.00198` Uij_ = Get(u12); = Get(u12); } site W1 Nvrx(xw1, 0.34108`,0.34111) Nvry(xw1, 0.34108`,0.34111) Nvrz(xw1, 0.34108`,0.34111) occ W 1 ADPs { w1u11 0.02021` Uii_ = Get(u11); = Get(u11); w1u12 0.00372` Uij_ = Get(u12); = Get(u12); } site W2 Nvrx(xw2, 0.60029`,0.60033) Nvry(xw2, 0.60029`,0.60033) Nvrz(xw2, 0.60029`,0.60033) occ W 1 ADPs { w2u11 0.01132` Uii_ = Get(u11); = Get(u11); w2u12 -0.00079` Uij_ = Get(u12); = Get(u12); } site O1 Nvrx(xo1, 0.20651`,0.20651) Nvry(yo1, 0.43798`,0.43798) Nvrz(zo1, 0.44712`,0.44712) occ O 1 ADPs { o1u11 0.01520` Uii_ o1u22 0.03318` Uii_ o1u33 0.02661` Uii_ o1u12 0.00801` Uij_ o1u13 0.00570` Uij_ o1u23 0.00096` Uij_ } site O2 Nvrx(xo2, 0.78717`,0.78717) Nvry(yo2, 0.56882`,0.56882) Nvrz(zo2, 0.55647`,0.55647) occ O 1 ADPs { o2u11 0.01341` Uii_ o2u22 0.02646` Uii_ o2u33 0.01886` Uii_ o2u12 0.00596` Uij_ o2u13 0.00533` Uij_ o2u23 0.00090` Uij_ } site O3 Nvrx(xo3, 0.49156`,0.49155) Nvry(xo3, 0.49156`,0.49155) Nvrz(xo3, 0.49156`,0.49155) occ O 1 ADPs { o3u11 0.02761` Uii_ = Get(u11); = Get(u11); o3u12 -0.00699` Uij_ = Get(u12); = Get(u12); } site O4 Nvrx(xo4, 0.23307`,0.23306) Nvry(xo4, 0.23307`,0.23306) Nvrz(xo4, 0.23307`,0.23306) occ O 1 ADPs { o4u11 0.03854` Uii_ = Get(u11); = Get(u11); o4u12 -0.00832` Uij_ = Get(u12); = Get(u12); } Out_CIF_STR(zrw2o8_uij.cif) Out_CIF_ADPs(zrw2o8_uij.cif) #endif #ifdef use_adp5 'macros to restrict and randomize ADP_5 coordinates '*Warning: you will need to fix coordinate parameter names to obey site symmetry '*Warning: any Get(x) equations will be interpreted incorrectly #include ROOT##PDF-adps.inc 'uncomment this line if PDF-adps.inc not already included macro R_ { min -0.05 max 0.05 val_on_continue = Rand(-1, 1) 0.01; } ADP_5( Zr1, xZr1, 0.00136767786`, xZr1, 0.00136767786`, xZr1, 0.00136767786`, Zr, !occZr, 1, x1Zr1, 0.00171396148` R_, y1Zr1, 0.0130348832` R_, z1Zr1, 0.0176708022` R_, x2Zr1,-0.00343769713` R_, y2Zr1, 0.00866042792` R_, z2Zr1,-0.0104631762` R_, boZr1, 0.335413001`) ADP_5( W1, xW1, 0.341139051`, xW1, 0.341139051`, xW1, 0.341139051`, W, !occW, 1, x1W1, 0.0221226133` R_, y1W1, 0.0206226979` R_, z1W1,-0.0032054846` R_, x2W1, 0.00545682198` R_, y2W1, 0.00606945043` R_, z2W1,-0.0017340665` R_, boW1, 0.759393251`) ADP_5( W2, xW2, 0.600392501`, xW2, 0.600392501`, xW2, 0.600392501`, W, !occW, 1, x1W2, 0.0159115008` R_, y1W2, 0.00458520759` R_, z1W2,-0.0138690461` R_, x2W2, 0.00253629397` R_, y2W2, 0.00460092336` R_, z2W2, 0.0156990295` R_, boW2, 0.186497598`) ADP_5( O1, xO1, 0.206851693`, yO1, 0.438054354`, zO1, 0.44743665`, O, !occO, 1, x1O1, 0.00206057124` R_, y1O1,-0.0121164889` R_, z1O1, 0.0170484316` R_, x2O1, 0.0107919578` R_, y2O1, 0.0198734636` R_, z2O1, 0.0117100455` R_, boO1, 0.894083637`) ADP_5( O2, xO2, 0.787446117`, yO2, 0.568982663`, zO2, 0.556778401`, O, !occO, 1, x1O2,-0.00649340405` R_, y1O2, 0.00044068374` R_, z1O2,-0.0159405117` R_, x2O2, 0.00761811301` R_, y2O2, 0.0224347069` R_, z2O2, 0.00160227078` R_, boO2, 0.722274737`) ADP_5( O3, xO3, 0.491493213`, xO3, 0.491493213`, xO3, 0.491493213`, O, !occO, 1, x1O3, 0.00374456048` R_, y1O3, 0.0191765577` R_, z1O3,-0.00536154028` R_, x2O3, 0.0258192359` R_, y2O3,-0.0193625015` R_, z2O3,-0.0136787141` R_, boO3, 0.64359742`) ADP_5( O4, xO4, 0.233226325`, xO4, 0.233226325`, xO4, 0.233226325`, O, !occO, 1, x1O4,-0.00925003089` R_, y1O4, 0.0164023853` R_, z1O4, 0.0121902025` R_, x2O4, 0.0137259346` R_, y2O4, 0.018092557` R_, z2O4,-0.0289102219` R_, boO4, 1.33410923`) Out_CIF_STR(zrw2o8_adp5.cif) view_structure #endif