Armel, Irini, and all,
The option to do bond length calculations and BVS calculations, etc,
is not explicitly given in the HTML fullprof manual. It is, however,
described in the appendix included with the more recent releases of Fullprof
(you know, the big ol pdf file called something like app_fp2k_man.pdf, right
about page 20). I only caught onto it after I had a lead from someone here.
Below, is a slice of a prf file that does the bond lengths and stuff
correctly. Also, if you're really interested in the BVS calculations, you
may be better off using Brown's Valist program.
AlexY
! Zero Code Sycos Code Sysin Code Lambda Code MORE
->Patt# 1
-0.01583 0.50 0.00000 0.10 0.00000 0.10 0.000000 0.00 0
! Background coefficients/codes for Pattern# 1
138.71 -4.4682 0.53262 0.0000 0.0000 0.0000
0.500 0.500 0.500 0.100 0.100 0.100
!---------------------------------------------------------------------------
----
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.00
!---------------------------------------------------------------------------
----
2H-CuScO2
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
4 0 0 0.0 0.0 1.0 0 0 0 0 0 0.00 0 7 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp
2 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 1
!
! Max_dst(dist) (angles) Bond-Valence Calc.
2.9000 180.0000 BVS
! N_cations N_anions Tolerance(%) / Name or cations/ and Anions
3 1 80.00
CU+1 SC+3 MG+2
O-2
!
P 63/m m c <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc
/Codes
! beta11 beta22 beta33 beta12 beta13 beta23 /Codes
Cu CU 0.35645 0.71293 0.25000 0.00000 2.00000 0 0 2 0
10.20 10.40 0.00 0.10 0.00
