Hi everyone I am trying to refine Se sites (obtained by SHELXD) using Mlphare programme. The dataset is SAD dataset, space group is P1. When I try to refine 'xyz and alternate OCC and B values' with following script:
title [No title given] labin FP=F SIGFP=SIGF FPH1=F SIGFPH1=SIGF DPH1=DANO SIGDPH1=SIGDANO labout - ALLIN - PHIB = PHIB_mlphare1 - FOM = FOM_mlphare1 - FH1 = F_aps_mlphare1 - PHIH1 = PHI_F_aps_mlphare1 - FHA1 = DANO_aps_mlphare1 - PHIHA1 = PHI_DANO_aps_mlphare1 fhout deriv - 1 apply cycle 10 skip 100 resolution 15.0 2.8 print AVE AVF deriv Se dcycle - phase all - refcyc all - kbov all ISOERROR 0.00 0.00 0.00 0.00 - 0.00 0.00 0.00 0.00 ANOERROR 25.75 30.10 16.83 21.78 - 15.89 23.29 26.93 29.55 The programme fails and shows following error: **** IN SUBROUTINE MATSOL: DET IS LESS THAN 10E-30**** **** Possible causes: ***** You have an atom on a special position where one parameter must be fixed?; You have not fixed one coordinate in a polar spacegroup? eg: one XYZ in P1, one Y in P21; one Z in P3 You are refining a property whch is indeterminate? eg: AX or AOCC without setting DPH; AX when AOCC equals zero Is there something I am doing wrong in input file or I should fix these parameters ? If yes how ? Thanks in advance Cheers Daniel
