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out phasename.ins append Out_Str Out_String(“! Titles\n”)!
macro Out_Ins(phasename) { out phasename##.ins append Out_String(“! Titles\n”) Out(Get(phase_name), “%s\n”) Out_String(“! Radiation (NBEAM)\n”) Out_String(“NBEAM = 0! Neutron powder diffraction.\n”) Out_String(“NBEAM = 1: Laboratory X-ray powder diffraction under characteristic radiations.\n”) Out_String(“NBEAM = 2! Synchrotron X-ray powder diffraction.\n”) Out_String(“! Analytical method\n”) Out_String(“NMODE = 0: Rietveld analysis of powder diffraction data.\n”) Out_String(“NMODE = 1! Calculation of powder diffraction intensities (plus simulation).\n”) Out_String(“NMODE = 2! Total-pattern fitting where structure factors are fixed at Fc(MEM)|s.\n”) Out_String(“NMODE = 3! The same as NMODE = 2 but refine |Fc|s for relaxed reflections.\n”) Out_String(“NMODE = 4! Conventional Le Bail analysis.\n”) Out_String(“NMODE = 5! Le Bail analysis using a partial structure.\n”) Out_String(“NMODE = 6! Individual profile fitting.\n”) Out_String(“NPRINT = 0! Minimal output.\n”) Out_String(“NPRINT = 1: Standard output including a reflection list.\n”) Out_String(“NPRINT = 2! Detailed output including xdc.gpd to plot f| and f|| against lambda.\n”) Out_String(“! NBEAM\n”) Out_String(“Select case NBEAM\n”) Out_String(“case 0\n”) Out_String(“ ! =0: Neutron PD\n”) Out(Lam, “ XLMDN = %6.5f: Neutron wavelength”) Out_String(“/Angstrom.\n”) Out_String(“ RADIUS = 0.5: Radius/cm of the cylindrical cell.\n”) Out_String(“ ABSORP = 1.0! Positive –> Density/g.cm-3 = the sample mass/cylinder volume\n”) Out_String(“ ABSORP = 0.0: Zero –> Neglect absorption.\n”) Out_String(“ ABSORP = -1.0! Negative –> -(Linear absorption coefficient)*(radius).\n”) Out_String(“case 1\n”) Out_String(“ ! =1: X-ray PD\n”) Out(If(And1),“ NTARG = 1: Ag K_alpha radiation.”,“ NTARG = 1! Ag K_alpha radiation.”), “%s\n”) Out(If(And2),“ NTARG = 2: Mo K_alpha radiation.”,“ NTARG = 2! Mo K_alpha radiation.”), “%s\n”) Out(If(And3),“ NTARG = 3: Cu K_beta radiation.”,“ NTARG = 3! Cu K_beta radiation.”), “%s\n”) Out(If(And4),“ NTARG = 4: Cu K_alpha radiation.”,“ NTARG = 4! Cu K_alpha radiation.”), “%s\n”) Out(If(And5),“ NTARG = 5: Co K_alpha radiation.”,“ NTARG = 5! Co K_alpha radiation.”), “%s\n”) Out(If(And6),“ NTARG = 6: Fe K_alpha radiation.”,“ NTARG = 6! Fe K_alpha radiation.”), “%s\n”) Out(If(And7),“ NTARG = 7: Cr K_alpha radiation.”,“ NTARG = 7! Cr K_alpha radiation.”), “%s\n”) Out_String(“ R12 = 0.5: alpha2 to alpha1 ratio for K lines. Use 0 for Cu K_beta radiation.\n”) Out8)^2, “ CTHM1 = %5.4f: ”) Out_String(“(Cos(LP_factor))^2. Use 1.0 if no monochromator was used.\n”) Out_String(“ NSURFR = 0: Do not correct for surface roughness.\n”) Out_String(“ NSURFR = 1! Correct for surface roughness by combining NSURFR = 2 and 3.\n”) Out_String(“ NSURFR = 2! Correct for surface roughness with Sparks et al.|s model.\n”) Out_String(“ NSURFR = 3! Correct for surface roughness with Suortti|s model.\n”) Out_String(“ NSURFR = 4! Correct for surface roughness with Pitschke et al.|s model.\n”) Out_String(“ NSURFR = 5! Correct for surface roughness with Sidey|s model.\n”) Out_String(“ NTRAN = 0: Bragg-Brentano geometry (fixed divergence slit).\n”) Out_String(“ NTRAN = 1! Bragg-Brentano geometry (automatic divergence slit, fixed footprint).\n”) Out_String(“ NTRAN = 2! Transmission geometry (Guinier diffractometer).\n”) Out_String(“ NTRAN = 3! Debye-Scherrer geometry (Capillary transmission).\n”) Out_String(“ Select case NTRAN\n”) Out_String(“ case 1\n”) Out9)/Rp Rad, “ DSANG = %3.2f: Divergence angle in deg.\n”) Out(Rp,“ RGON = %4.1f: Goniometer radii in mm.\n”) Out(If(Prm_There(FPlength),FPlength,10), “ SWIDTH = %3.1f: Footprint length in mm.\n”) Out_String(“ case 2\n”) Out_String(“ PCOR1 = 0.5: Fraction of the perfect crystal contribution.\n”) Out_String(“ SABS = 0.2: (Linear absorption coefficient)*(effective thickness).\n”) Out_String(“ case 3\n”) Out_String(“ XMUR1 = 0.2: (Linear absorption coefficient)*(radius).\n”) Out_String(“ end select\n”) Out_String(“case 2\n”) Out_String(“ ! =2: Synchrotron X-ray PD\n”) Out(Lam, “ XLMDX = %6.5f: X-Ray wavelength in ”) Out_String(“Angstrom\n”) Out_String(“ PCOR2 = 0.05: I0(perpendicular)/I0(parallel). I0: incident intensity.\n”) Out10)^2, “ CTHM2 = %5.4f: ”) Out_String(“(Cos(LP_factor))^2 for crystal monochromator.\n”) Out_String(“ XMUR2 = 1.0: (Linear absorption coefficient)*(radius).\n”) Out_String(“end select\n”) Out_String(“! Real chemical species\n”) Out_String(“Select case NBEAM\n”) Out_String(“case 0\n”) atom_out phasename##.ins append
load out_record out_fmt out_eqn
{" |%s| " = Get_From_String(Get(current_atom), atom);
"%5.2f" = Get_From_String(Get(current_atom), num_posns);}
out phasename##.ins append Out_String(“ /#Fix: Use atom without chemical valence: Fe H O \n”) Out_String(“case 1$ 2\n”) atom_out phasename##.ins append
load out_record out_fmt out_eqn
{" |%s| " = Get_From_String(Get(current_atom), atom);}
out phasename##.ins append Out_String(“/\n If NBEAM = 2 or NTARG = 3 then\n”) atom_out phasename##.ins append
load out_record out_fmt out_eqn
{" 0.0 0.0 #f| and f|| for |%s|\n" = Get_From_String(Get(current_atom), atom);}
out phasename##.ins append Out_String(“ end if\n”) Out_String(“end select\n”) Out_String(“! Virtual chemical species\n”) Out_String(“#{\n”) Out_String(“# |M1| |Ba| 0.633 |Nd| 0.367 / # Metal on the rock-salt layer\n”) Out_String(“# |M2| |Nd| 0.675 |Ce| 0.325 / # Eight-coordinated atom in the fluorite block\n”) Out_String(“#} End of virtual chemical species.\n”) Out_String(“Data concerning crystalline phases contained in the sample {\n”) Out_String(“! Phase(s)\n”) Out_String(“ ! Phase #1\n”) Out(Get(phase_name),“PHNAME1 = |%s| : Phase name (CHARACTER*25).\n”) Out_String(“VNS1 = |A-SGNo|: #Fix: Int.Tables:A-S.G.No.-Setting No. Check spgr.daf\n”) Out(Get(sp_grp_char),“HKLM1 = |%s|: Hermann-Mauguin mark to derive hkl & M #Fix: as spgr.daf\n”) Out(Get(sp_grp_char),“HKLM1 = |%s*|! Space Group in Hermann-Mauguin symbol to be standardized #Fix: as spgr.daf.\n”) Out_String(“If NBEAM >= 1 then\n”) Out_String(“ LPAIR1 = 0: No Friedel pairs (hkl & -h-k-l) are generated.\n”) Out_String(“ LPAIR1 = 1! Friedel pairs (hkl & -h-k-l) are generated.\n”) Out_String(“end if\n”) Out_String(“INDIV1 = 0! The overall isotropic atomic displacement parameter is input.\n”) Out_String(“INDIV1 = 1: Atomic displacement parameters are assigned to all the sites. Set Q=0.\n”) Out_String(“IHA1 = 0: \ \n”) Out_String(“IKA1 = 0: –> Anisotropic-broadening axis$ ha$ ka$ la.\n”) Out_String(“ILA1 = 1: / \n”) Out_String(“IHP1 = 1: \ \n”) Out_String(“IKP1 = 0: –> Preferred-orientation vector$ hp1$ kp1$ lp1.\n”) Out_String(“ILP1 = 0: / \n”) Out_String(“IHP2 = 0: \ \n”) Out_String(“IKP2 = 0: –> Preferred-orientation vector$ hp2$ kp2$ lp2.\n”) Out_String(“ILP2 = 0: / \n”) Out_String(“IHP3 = 0: \ \n”) Out_String(“IKP3 = 0: –> Preferred-orientation vector$ hp3$ kp3$ lp3.\n”) Out_String(“ILP3 = 0: / \n”) Out_String(“} End of information about phases.\n”) Out_String(“! Profile function\n”) Out_String(“NPRFN = 0! Pseudo-Voigt function in P.Thompson et al.$ J.Appl.Crystallogr. 20(1987)79.\n”) Out_String(“NPRFN = 1: Split pseudo-Voigt (SPV) function in H.Toraya$ J.Appl.Crystallogr. 23(1990)485.\n”) Out_String(“NPRFN = 2! Modified SPV function for relaxed reflections: FWHM(Lorentz) <> FWHM(Gauss).\n”) Out_String(“NPRFN = 3! Split Pearson VII function in H.Toraya$ J.Appl.Crystallogr. 23(1990)485.\n”) Out_String(“Select case NPRFN\n”) Out_String(“case 0\n”) Out_String(“ NASYM = 0: Made asymmetric as L.W.Finger et al.$ J.Appl.Crystallogr. 27(1994)892.\n”) Out_String(“ NASYM = 1! Made asymmetric as C.J.Howard$ J.Appl.Crystallogr. 15(1982)615.\n”) Out_String(“case default\n”) Out_String(“ NSHIFT = 0! t0.\n”) Out_String(“ NSHIFT = 1! t0 + t1*cos(x) + t2*sin(x) + t3*tan(theta).\n”) Out_String(“ NSHIFT = 2! t0 + t1*x + t2*x^2 + t3*x^3.\n”) Out_String(“ NSHIFT = 3! t0 + t1*tan(theta) + t2*(tan(theta))^2 + t3*(tan(theta))^3.\n”) Out_String(“ NSHIFT = 4: Legendre polynomials where 2-theta is normalized as -1 to 1.\n”) Out_String(“ NSHIFT = 5! Legendre polynomials where tan(theta) is normalized as -1 to 1.\n”) Out_String(“end select\n”) Out_String(“! Label$ A(I)$ ID(I)\n”) Out_String(“Label$ A(I)$ and ID(I) now starts here {\n”) Out_String(“ ! Phase-independent data\n”) Out_String(“Select case NPRFN\n”) Out_String(“case 0\n”) Out_String(“ SHIFT0 0 0 0 0.0 1110 # Z$ Ds$ Ts & dummy1 (Ds=Ts=0 in ND).\n”) Out_String(“case default\n”) Out_String(“ SHIFTN 0 0 0 0.0 1000 # t0$ t1$ t2 & t3.\n”) Out_String(“end select\n”) Out_String(“ROUGH 0.0 0.0 0.0 0.0 0000\n”) Out_String(“BKGD 1 0 0 0 0 0 0 0 0 0 0 0 111111111100\n”) Out_String(“ ! Partial profile relaxation\n”) Out_String(“#PPP1_2.1.1 0.0 0.0 0.0 0.0 0.0 33333 # W1/W2$ A$ eta_L$ eta_H.\n”) Out_String(“ ! Phase #1\n”) Out_String(“ ! Scale factor\n”) Out(Get(scale),“SCALE %E 1\n”) Out_String(“ ! Profile parameters\n”) Out_String(“If NPRFN = 0 and NASYM = 1 then\n”) Out_String(“ GAUSS01 1.49395E-4 7.401285E-5 2.558033E-4 0.0 0110\n”) Out_String(“ LORENTZ01 3.157068E-2 2.282011E-3 2.879626E-2 -1.928188E-3 1111\n”) Out_String(“ ASYM01 2.800001E-2 0.0 0.0 0.0 0.0 0.0 100000\n”) Out_String(“ ANISTR01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0000000000000000\n”) Out_String(“else if NPRFN = 0 and NASYM = 0 then\n”) Out_String(“ GAUSS00 1.49395E-4 1.41366E-4 2.07988E-4 0.0 0110\n”) Out_String(“ LORENTZ00 3.3918E-2 1.85408E-3 2.48941E-2 -1.11746E-3 1010\n”) Out_String(“ ASYM00 2.82968E-2 9.34981E-3 0.0 0.0 0.0 0.0 110000\n”) Out_String(“ ANISTR00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0000000000000000\n”) Out_String(“else if NPRFN = 1 or NPRFN = 2 then\n”) Out_String(“ FWHM12 5.0E-3 -1.0E-3 5.0E-3 0.0 1110 #FWHM: U V W dummy.\n”) Out_String(“ ASYM12 1.0 0.0 0.0 0.0 1110 #Asymmetry: a0 a1 a2 dummy.\n”) Out_String(“ ETA12 0.1 0.1 0.1 0.1 1111 #Decay eta: L0 L1 H0 H1.\n”) Out_String(“ ANISOBR12 0.0 0.0 00 # Anisotropic-broadening: Ue Pe.\n”) Out_String(“ DUMMY12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0000000000000000\n”) Out_String(“else if NPRFN = 3 then\n”) Out_String(“ FWHM3 5.874843E-3 -2.614835E-3 5.290567E-3 0.0 1110\n”) Out_String(“ ASYM3 0.976399 0.184397 -4.801547E-2 0.0 1110\n”) Out_String(“ M3 0.712220 0.219749 0.630807 0.125848 1111\n”) Out_String(“ ANISOBR3 0.0 0.0 00\n”) Out_String(“ DUMMY3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0000000000000000\n”) Out_String(“end if\n”) Out_String(“ ! Preferred orientation\n”) Out_String(“PREF 1.0 1.0 0.0 0.0 0.0 0.0 010000 # f1$ r1$ f2$ r2$ f3$ r3\n”) Out_String(“ ! Lattice parameters & Q\n”) Out(Get(a), “CELLQ %V ”) Out(Get(b), “%V ”) Out(Get©, “%V ”) Out(Get(al), “%V ”) Out(Get(be), “%V ”) Out(Get(ga), “%V 0.0 1010000\n”) Out_String(“ ! Structure parameters\n”) atom_out phasename##.ins append
load out_record out_fmt out_eqn
{"%s/" = Get_From_String(Get(current_atom), site);
"%s " = Get_From_String(Get(current_atom), atom);
"%V " = Get_From_String(Get(current_atom), occ);
"%V " = Get_From_String(Get(current_atom), x);
"%V " = Get_From_String(Get(current_atom), y);
"%V " = Get_From_String(Get(current_atom), z);
"%V " = Get_From_String(Get(current_atom), beq);
"00000\n" = 1;
}
out phasename##.ins append Out_String(“} End of lines for label_species A(I) and ID(I).\n”) Out_String(“! Linear constraints\n”) Out_String(“If NMODE <> 1 then\n”) Out_String(“{\n”) Out_String(“} End of linear constraints.\n”) Out_String(“end if\n”) Out_String(“! Voxel numbers\n”) Out_String(“If NMODE <> 6 then\n”) Out(6(Round(Get(a)/0.07/6)+1), “ NVOXA = %.0f: ”) Out_String(“Number of voxels along the a axis.\n”) Out(6(Round(Get(b)/0.07/6)+1), “ NVOXB = %.0f: ”) Out_String(“Number of voxels along the b axis.\n”) Out(6(Round(Get©/0.07/6)+1), “ NVOXC = %.0f: ”) Out_String(“Number of voxels along the c axis.\n”) Out_String(“end if\n”) Out_String(“! PyAbstantia\n”) Out_String(“If NMODE = 1 then\n”) Out_String(“ NPYABST = 0: No input file for PyAbstantia is output.\n”) Out_String(“ NPYABST = 1! BVS.inp for the BVS mode of PyAbstantia is output.\n”) Out_String(“ NPYABST = 2! BVEL.inp for the BVEL mode of PyAbstantia is output.\n”) Out_String(“ Select case NPYABST\n”) Out_String(“ case 1\n”) Out_String(“ {\n”) Out_String(“ 1 # Formal valence (positive) of the mobile ion in SIB.\n”) Out_String(“ |O| 1.466 0.37 # Name$ R0$ b of counter ions (refer to bvparm2013.cif)\n”) Out_String(“ } # End of counter ions\n”) Out_String(“ case 2\n”) Out_String(“ 1.0 3.0 -2.0\n”) Out_String(“ 1.34 1.26 0.73\n”) Out_String(“ end select\n”) Out_String(“end if\n”) Out_String(“NCUT = 0: The profile range for relaxed reflections is determined by RIETAN.\n”) Out_String(“NCUT = 1! The profile range for relaxed reflections is input by the user.\n”) Out_String(“If NCUT = 1 then\n”) Out_String(“ 5.10 9.40\n”) Out_String(“ 11.00 14.10\n”) Out_String(“ 18.20 21.80\n”) Out_String(“ 19.40 24.10\n”) Out_String(“ 21.60 23.40\n”) Out_String(“end if\n”) Out_String(“If NMODE <> 1 then\n”) Out_String(“! Diffraction data\n”) Out_String(“ NEXC = 0: Parameters are refined using all the data points.\n”) Out_String(“ NEXC = 1! Parameters are refined by excluding part of the data points.\n”) Out_String(“ If NEXC = 1 then\n”) Out_String(“ 2-theta range not to be used for the refinement {\n”) Out_String(“ 0.0 14.99\n”) Out_String(“ 130.01 180.0\n”) Out_String(“ } End of excluded 2-theta ranges.\n”) Out_String(“ end if\n”) Out_String(“ NINT = 0! RIETAN format.\n”) Out_String(“ NINT = 1: General (X-Y) format.\n”) Out_String(“ NINT = 2! IGOR text file.\n”) Out_String(“ NINT = 3! FVFM (Fully Variable ForMat).\n”) Out_String(“ NINT = 4! Standard DBWS format.\n”) Out_String(“ NINT = 5! DBWS format for multiple detectors.\n”) Out_String(“ NINT = 6! Free format.\n”) Out_String(“ NINT = 7! GSAS format.\n”) Out_String(“ NINT = 8! HRPD (JAERI$ JRR-3M) formats. Two types are supported.\n”) Out_String(“ NINT = 9! RIGAKU RINT2000 ASCII format.\n”) Out_String(“ NINT = 10! MAC Science format.\n”) Out_String(“ NINT = 11! General-3 format.\n”) Out_String(“ NINT = 12! PANalytical XML format.\n”) Out_String(“! Backgrounds\n”) Out_String(“ NRANGE = 0: Refine background parameters.\n”) Out_String(“ NRANGE = 1! Fix backgrounds at (interpolated) values at specified 2-theta|s.\n”) Out_String(“ NRANGE = 2! Fix backgrounds of all the points at values in *.bkg.\n”) Out_String(“ NRANGE = 3! Background = (background in *.bkg) * (Legendre polynomials).\n”) Out_String(“ If NRANGE >= 2 then\n”) Out_String(“ # Note that the following three data are ineffective if *.bkg or *.bgr exists.\n”) Out_String(“ NPICKUP = 20: Background estimated as every NPICKUP-th intensity data\n”) Out_String(“ NREPEAT = 40: Repeating time for background subtraction.\n”) Out_String(“ CURVATURE = 0.0: A constant to cosider the curvature of the background.\n”) Out_String(“ end if\n”) Out_String(“else\n”) Out_String(“ DEG1 = 2.0: Minimum 2-theta in the calculated (simulated) pattern.\n”) Out_String(“ DEG2 = 170.0: Maximum 2-theta in the calculated (simulated) pattern.\n”) Out_String(“ USTP = 0.01: Step width/degree.\n”) Out_String(“end if\n”) Out_String(“! Profile cutoff\n”) Out_String(“Select case NPRFN\n”) Out_String(“case 0\n”) Out_String(“ PC = 0.001\n”) Out_String(“case 1\n”) Out_String(“ PC = 7.00\n”) Out_String(“case 2$ 3\n”) Out_String(“ PC = 7.00\n”) Out_String(“end select\n”) Out_String(“If NMODE = 1 then\n”) Out_String(“ Go to *Graphs\n”) Out_String(“end if\n”) Out_String(“! Pattern decomposition\n”) Out_String(“If NMODE = 4 then\n”) Out_String(“ NSFF = 0: Starting F^2 estimated according to the Wilson statistics.\n”) Out_String(“ NSFF = 1! input from *.ffi.\n”) Out_String(“ NSFF = 2! all set at 100.0.\n”) Out_String(“ If NSFF = 1 then\n”) Out_String(“ NCONST = 0: Integrated intensities are varied during Le Bail analysis.\n”) Out_String(“ NCONST = 1! Integrated intensities are fixed during Le Bail analysis.\n”) Out_String(“ end if\n”) Out_String(“ CHGPC = 1.0: Set initial Cut-off to CHGPC*PC$ restored once profiles are refined.\n”) Out_String(“ NOPT = 0! No integrated intensities are refined after Le Bail analysis.\n”) Out_String(“ NOPT = 1: Hybrid pattern decomposition: integrated intensities are refined after Le Bail analysis.\n”) Out_String(“ If NOPT = 1 then\n”) Out_String(“ MREG = 15: Maximum number of reflections in each group of overlapped reflections.\n”) Out_String(“ RWID = 0.350: Integrated intensities of reflections with Delta.2-theta < RWID*FWHM are set equal.\n”) Out_String(“ XMAX = 180.0: Integrated intensities are refined up to XMAX/degrees.\n”) Out_String(“ WNEG = 1.E5: Weight to suppress negative integrated intensities.\n”) Out_String(“ end if\n”) Out_String(“ INCLH = 0: Output no reflections near 2-theta(max) to *.ffo for lack of partial observed intensities.\n”) Out_String(“ INCLH = 1! Output reflections near 2-theta(max) to *.ffo despite partial lack of observed intensities.\n”) Out_String(“ MEP = 0! No integrated intensities are improved by the maximum-entropy Patterson method.\n”) Out_String(“ MEP = 1: Integrated intensities are improved by the maximum-entropy Patterson method.\n”) Out_String(“ If MEP = 1 then\n”) atom_out phasename##.ins append
load out_record out_fmt out_eqn
{" |%s| " = Get_From_String(Get(current_atom), atom);
"%5.2f" = Get_From_String(Get(current_atom), num_posns);}
out phasename##.ins append Out_String(“ /#Fix: Use atom without chemical valence: Fe H O \n”) Out_String(“ FLAMBDAMEP = 0.005: Initial Lagrange multiplier.\n”) Out_String(“ TMEP = 0.010: Coefficient$ t$ to adjust the Lagrangian multiplier.\n”) Out_String(“ ISCIOMEP = 2832: Coefficient to adjust estimated standard uncertainties.\n”) Out_String(“ MAXITERMEP = 99999: Maximum number of MEP iterations.\n”) Out_String(“ end if\n”) Out_String(“end if\n”) Out_String(“! Least-squares method\n”) Out_String(“NLESQ = 0: Marquardt method (recommended in most cases).\n”) Out_String(“NLESQ = 1! Gauss-Newton method.\n”) Out_String(“NLESQ = 2! Conjugate-direction method (stable but very slow).\n”) Out_String(“NESU = 0: Standard uncertainties are estimated by the conventional method.\n”) Out_String(“NESU = 1! Standard uncertainties are estimated by Scott|s method.\n”) Out_String(“Select case NLESQ\n”) Out_String(“case 0$ 1\n”) Out_String(“ NAUTO = 0! Refine all the variable parameters simultaneously.\n”) Out_String(“ NAUTO = 1! Refine incrementally (specify variable parameters in each cycle).\n”) Out_String(“ NAUTO = 2: Refine incrementally (automatic; recommended in most cases).\n”) Out_String(“ NAUTO = 3! Same as NAUTO = 2$ checking convergence to the global min.\n”) Out_String(“ NCYCL = 100: Maximum number of cycles.\n”) Out_String(“ CONV = 0.0001: Small positive number used for convergence criteria.\n”) Out_String(“ NCONV = 6: Number of cycles used for convergence criteria.\n”) Out_String(“ NC = 0: No nonlinear restraints are imposed on geometric parameters.\n”) Out_String(“ NC = 1! Nonlinear restraints are imposed on geometric parameters.\n”) Out_String(“ TK = 650.0: Penalty parameter in Marquardt method.\n”) Out_String(“ FINC = 2.0: Factor to scale TK when TK is increased in Marquardt method.\n”) Out_String(“ Select case NAUTO\n”) Out_String(“ case 1\n”) Out_String(“ Parameters refined in each cycle {\n”) Out_String(“ BKGD$1 BKGD$2 BKGD$3 BKGD$4 BKGD$5 BKGD$6 BKGD$7 BKGD$8 BKGD$9 BKGD$10\n”) Out_String(“ SCALE$1 /\n”) Out_String(“ CELLQ$1 CELLQ$3 /\n”) Out_String(“ } End of inputs for numbers of refinable parameters.\n”) Out_String(“ case 3\n”) Out_String(“ MITER = 4: Maximum number of iterations.\n”) Out_String(“ STEP = 0.02: Coefficient to calculate the initial step interval.\n”) Out_String(“ ACC = 1.0E-6: Small positive number used for convergence criteria.\n”) Out_String(“ end select\n”) Out_String(“case 2\n”) Out_String(“ MITER = 4: Maximum number of iterations.\n”) Out_String(“ STEP = 0.02: Coefficient to calculate the initial step interval.\n”) Out_String(“ ACC = 1.0E-6: Small positive number used for convergence criteria.\n”) Out_String(“ NC = 0: No nonlinear restraints are imposed on geometric parameters.\n”) Out_String(“ NC = 1! Nonlinear restraints are imposed on geometric parameters.\n”) Out_String(“ TK = 650.0: Penalty parameter.\n”) Out_String(“end select\n”) Out_String(“If NC = 0 or NMODE <> 0 then\n”) Out_String(“ Go to *Update\n”) Out_String(“end if\n”) Out_String(“! Restraints\n”) Out_String(“LSER = 0: Input site names of bond lengths/angles to restrain.\n”) Out_String(“LSER = 1! Input the order of bond lengths/angles in *.ffe to restrain.\n”) Out_String(“Select case LSER\n”) Out_String(“case 0\n”) Out_String(“ LPAIR = 0: Input no pairs of site names$ |A| and |B|$ for restrained A-B bond lengths.\n”) Out_String(“ LPAIR = 1! Input pairs of site names$ |A| and |B|$ for restrained A-B bond lengths.\n”) Out_String(“ LTRIP = 0: Input no triplets of site names$ |A|$ |B|$ and |C|$ for restrained A-B-C bond angles.\n”) Out_String(“ LTRIP = 1! Input triplets of site names$ |A|$ |B|$ and |C|$ for restrained A-B-C bond angles.\n”) Out_String(“ If LPAIR = 1 then\n”) Out_String(“ |A| |B| l_min l_max l_exp Allowed dev. Weight {\n”) Out_String(“ |P| |O| 1.3 1.7 1.50 0.08 0.0\n”) Out_String(“ } End of nonlinear restraints for bond lengths.\n”) Out_String(“ end if\n”) Out_String(“ If LTRIP = 1 then\n”) Out_String(“ |A| |B| |C| phi_min phi_max phi_exp Allowed dev. Weight {\n”) Out_String(“ |O| |P| |O| 99.47 119.47 109.47 6.0 0.0\n”) Out_String(“ } End of nonlinear restraints for bond angles.\n”) Out_String(“ end if\n”) Out_String(“case 1\n”) Out_String(“ Ser. No. Exp. value Allowed dev. Weight {\n”) Out_String(“ } End of nonlinear restraints on bond lengths/angles.\n”) Out_String(“end select\n”) Out_String(“LQUART = 0: Input no quartets of atoms related to restrained torsion angles.\n”) Out_String(“LQUART = 1! Input quartets of atoms related to restrained torsion angles.\n”) Out_String(“If LQUART = 1 then\n”) Out_String(“ {\n”) Out_String(“ 1 O1 O 0.48563 1.16145 0.75000 ( 0, 1, 1)+ y$ -x+y$ -z\n”) Out_String(“ 3 O3 O 0.25697 0.91812 0.93008 ( 0, 1, 1)+ y$ -x+y$ -z\n”) Out_String(“ 3 O3 O 0.25697 0.91812 0.56992 ( 0, 1, 0)+ y$ -x+y$ z+1/2\n”) Out_String(“ 2 O2 O 0.46981 0.87819 0.75000 ( 0, 1, 1)+ y$ -x+y$ -z\n”) Out_String(“ 71.0 0.2 0.015\n”) Out_String(“ } End of nonlinear restraints on torsion angles.\n”) Out_String(“end if\n”) Out_String(“*Update\n”) Out_String(“! Update of *.ins\n”) Out_String(“NUPDT = 0: refinable parameters (ID = 1$ 2) in this file remain unchanged.\n”) Out_String(“NUPDT = 1! refinable parameters (ID = 1$ 2) are updated in the packing mode.\n”) Out_String(“*Graphs\n”) Out_String(“! Graphs\n”) Out_String(“NPAT = 1: Output gnuplot files$ *.plt and *.gpd$ to plot a graph.\n”) Out_String(“NPAT = 2! Output an Igor text file$ *.itx$ to plot a graph.\n”) Out_String(“NPAT = 3! Output a RietPlot file$ *.itx$ to plot a graph (obselete).\n”) Out_String(“If NMODE <> 1 then\n”) Out_String(“ Select case NPAT\n”) Out_String(“ case 1\n”) Out_String(“ ! Gnuplot\n”) Out_String(“ INDREF = 0: Output no profile intensities of individual reflections.\n”) Out_String(“ INDREF = 1! Output profile intensities of individual reflections.\n”) Out_String(“ LBG = 0! Plot no background.\n”) Out_String(“ LBG = 1: Plot the background.\n”) Out_String(“ LRES = 0: Plot Delta_y = (observed intensity - calculated intensity).\n”) Out_String(“ LRES = 1! Plot Delta_y/(standard uncertainty).\n”) Out_String(“ LRES = 2! Plot [Delta_y/(observed intensity)]/(standard uncertainty).\n”) Out_String(“ WIDTH = 24.5: Width/cm of the graph.\n”) Out_String(“ HEIGHT = 13.0: Height/cm of the graph.\n”) Out_String(“ YMIN = -2000: Minimum value for the y axis.\n”) Out_String(“ YMAX = 10000: Maximum value for the y axis.\n”) Out_String(“ YINC = 2000: Increment for ticks on the y axis.\n”) Out_String(“ IVSIZE = 15: Size of numerical values for the x and y axes.\n”) Out_String(“ ILSIZE = 17: Size of labels for axes.\n”) Out_String(“ PSIZE = 0.35: Size of |+| marks representing observed intensities.\n”) Out_String(“ TSIZE = 0.90: Length (in percent of the y-axis length) of tick marks to show peak positions.\n”) Out_String(“ OFFSETD = -800: Offset for the residual curve.\n”) Out_String(“ OFFSET1 = -500: Offset (nonzero) for tick marks (peak positions) for phase No. 1.\n”) Out_String(“ / # Place |/| if the number of phases whose offsets are input is less than 16.\n”) Out_String(“ MSCS = 0! No commands to draw a Williamson-Hall or Halder-Wagner plot are appended to *.plt.\n”) Out_String(“ MSCS = 1! Commands to draw a Williamson-Hall plot are appended to *.plt as comment lines.\n”) Out_String(“ MSCS = 2: Commands to draw a Halder-Wagner plot are appended to *.plt as comment lines.\n”) Out_String(“ POWER = 2.0: n in [beta(sample)]n = [beta(obs)]n - [beta(instr)]**n.\n”) Out_String(“ case 2\n”) Out_String(“ ! Igor Pro\n”) Out_String(“ IWIDTH = 800: Width of the graph.\n”) Out_String(“ IHEIGHT = 400: Height of the graph.\n”) Out_String(“ IYMIN = -2500: Minimum value for the y axis (default for zero).\n”) Out_String(“ IYMAX = 20000: Maximum value for the y axis (default for zero).\n”) Out_String(“ LBG = 0: Do not plot the background.\n”) Out_String(“ LBG = 1! Plot the background.\n”) Out_String(“ LDEL = 0: Plot Delta_y = (observed intensity - calculated intensity).\n”) Out_String(“ LDEL = 1! Plot Delta_y/(standard uncertainty).\n”) Out_String(“ LDEL = 2! Plot [Delta_y/(observed intensity)]/(standard uncertainty).\n”) Out_String(“ IOFFSETD = -1500: Offset for the residual curve.\n”) Out_String(“ IPSIZE = 3: Length of tick marks to show peak positions.\n”) Out_String(“ IFSIZE = 12: Size of numerical values attached to the x and y axes.\n”) Out_String(“ ILSIZE = 14: Size of labels for axes.\n”) Out_String(“ INDREF = 0: Do not output waves xrefl or yrefl.\n”) Out_String(“ INDREF = 1! The profile of each reflection is output to waves xrefl and yrefl.\n”) Out_String(“ IOFFSET1 = -300: Offset for tick marks (peak positions) for the first phase.\n”) Out_String(“ / # Place |/| if the number of phases whose offsets are input is less than 16.\n”) Out_String(“ end select\n”) Out_String(“else\n”) Out_String(“ Select case NPAT\n”) Out_String(“ ! Simulation\n”) Out_String(“ case 1\n”) Out_String(“ WIDTH = 24.5: Width/cm of the graph.\n”) Out_String(“ HEIGHT = 12.0: Height/cm of the graph.\n”) Out_String(“ IVSIZE = 15: Size of numerical values for the x and y axes.\n”) Out_String(“ ILSIZE = 17: Size of labels for axes.\n”) Out_String(“ case 2\n”) Out_String(“ IWIDTH = 800: Width of the graph.\n”) Out_String(“ IHEIGHT = 400: Height of the graph.\n”) Out_String(“ LBG = 0: Plot no background (fixed).\n”) Out_String(“ IPSIZE = 3: Length of tick marks (peak positions).\n”) Out_String(“ IFSIZE = 12: Size of numerical values attached to the x and y axes.\n”) Out_String(“ ILSIZE = 14: Size of labels for axes.\n”) Out_String(“ end select\n”) Out_String(“end if\n”) Out_String(“! *.inflip & *.exp\n”) Out_String(“If NMODE <> 1 and NMODE <> 6 then\n”) Out_String(“ NCF = 0: No input file$ *.inflip$ of superflip is output for charge flipping.\n”) Out_String(“ NCF = 1! An input file$ *.inflip$ of superflip is output for charge flipping.\n”) Out_String(“ If NCF = 1 then\n”) Out_String(“ COMPOSCF = |Ca10 P6 O24 F2|: String following |composition| (CHARACTER*100)\n”) Out_String(“ end if\n”) Out_String(“end if\n”) Out_String(“If NMODE = 4 or NMODE = 5 then\n”) Out_String(“ NEXPO = 0! No input file$ *.exp$ of EXPO is output for buidling a structural model.\n”) Out_String(“ NEXPO = 1: An input file$ *.exp$ of EXPO is output for buidling a structural model.\n”) Out_String(“ If NEXPO = 1 then\n”) Out_String(“ CONTENTEXP = |Ca 10 P 6 O 24 F 2|: String following |content| in *.exp (CHARACTER*100)\n”) Out_String(“ end if\n”) Out_String(“end if\n”) Out_String(“Select case NMODE\n”) Out_String(“case 0$ 1\n”) Out_String(“case 2$ 3\n”) Out_String(“ Go to *MEM\n”) Out_String(“case 4-6\n”) Out_String(“ Go to *Quit\n”) Out_String(“end select\n”) Out_String(“! Bond lengths and angles\n”) Out_String(“NDA = 0: No file is output which store ORFFE data.\n”) Out_String(“NDA = 1! *.xyz for ORFFE is output for the first phase.\n”) Out_String(“If NDA > 0 then\n”) Out_String(“ORFFE functions start {\n”) Out_String(“# 1 2 3 4 5 6 7 8\n”) Out_String(“#2345678901234567890123456789012345678901234567890123456789012345678901234567890\n”) Out_String(“ 201 7 31\n”) Out_String(“} End of ORFFE functions.\n”) Out_String(“end if\n”) Out_String(“If NMODE = 1 then\n”) Out_String(“ Go to *Quit\n”) Out_String(“end if\n”) Out_String(“NFR = 0: No file is output for Fourier/D synthesis.\n”) Out_String(“NFR = 1! *.hkl for Fourier/D synthesis is output for the first phase.\n”) Out_String(“If NFR = 1 then\n”) Out_String(“ TSCAT = 500.0: Total number of electrons (X-ray) or sum of b_c (N).\n”) Out_String(“end if\n”) Out_String(“*MEM\n”) Out_String(“! MEM analysis\n”) Out_String(“NMEM = 0! No file is output for MEM analysis.\n”) Out_String(“NMEM = 1: *.fos for MEM analysis is output for the first phase.\n”) Out_String(“If NMEM = 1 then\n”) Out_String(“ LANOM = 0: Calculate esu from I without contributions of anomalous dispersion\n”) Out_String(“ LANOM = 1! Calculate esu from I with contributions of anomalous dispersion\n”) Out_String(“ LGR = 0: All the reflections are output independently (should be fixed at 0).\n”) Out_String(“ LGR = 1! Reflections overlapped heavily are output as a group.\n”) Out_String(“ LFOFC = 0: Using calculated Fo based on Rietveld refinement.\n”) Out_String(“ LFOFC = 1! Using Fcal (dependent on the model) in Rietveld refinement.\n”) Out_String(“ EPSD = 0.001: Maximum difference in d/Angstrom in grouped reflections.\n”) Out_String(“ TSCAT1 = 500.0: Total number of electrons (XRD) or sum of positive b_c (ND).\n”) Out_String(“ TSCAT2 = 0.0: Zero (XRD) or sum of negative b_c (ND).\n”) Out_String(“end if\n”) Out_String(“*Quit\n”)