Hi Alex,
I have not gotten any hints for the GSAS problem yet. It might just be a
formatting issue. There are many new features and format changes between the
win/linux GSAS version (March 12'01, Oct '00, Apr, '00) with the SGI version(Mar
'99). I used to run GSAS on SGI and I am switching pc right now. What I stucked
now is on the pc platform. I use the EXPGUI as the interface.
Sean X. Ouyang
Department of Chemistry
Texas A&M University
part of the exp files are attached here
1)EXP of Refined data without one low angle peak(Rfsq=.146,Rp=.043)
...
HST 1 NPHAS 1 0 0 0 0 0 0 0 0
HST 1 NREF 1198 .8744 Y Y
HST 1 R-FAC N-obs 1191 R-factor .14559
HST 1 RPOWD .0425 .0321
HST 1 TRNGE 12.01000 123.49000
HST 1 WREXP .0263
...
2)EXP of refined profile (expand the data to low angle, only with dummy H)
...
HST 1 NPHAS 1 0 0 0 0 0 0 0 0
HST 1 NREF 1138 .8897 Y Y
HST 1 R-FAC N-obs 1322 R-factor 1.00321
HST 1 RPOWD .0381 .0264
HST 1 TRNGE 7.01000 119.99000
HST 1 WREXP .0236
...
3) High Rfsq after I put atoms in,(Rfsq=.92, Rp=.065)
HST 1 NPHAS 1 0 0 0 0 0 0 0 0
HST 1 NREF 1106 .8897 Y Y
HST 1 R-FAC N-obs 1100 R-factor .92404
HST 1 RPOWD .0648 .0408
HST 1 TRNGE 7.01000 119.99000
HST 1 WREXP .0236
...
4)Again in another similiar data(Rfsq=.969, Rp=.044)
HST 1 NPHAS 1 0 0 0 0 0 0 0 0
HST 1 NREF 606 1.0882 Y Y
HST 1 R-FAC 606 .96971 2.442496E+09
HST 1 RPOWD .0441 .0294
HST 1 TRNGE 6.01443 90.09220
HST 1 WREXP .0268
....
I doubt is the
"Yokochi, Alexandre" wrote:
> Sean,
>
> Thanks, I'll give it a try. I am also to the point where I think
> writing a quick utility to do it would be trivial, so maybe I'll do it as
> soon as instrumentation quits breaking down (I've almost reached steady
> state!).
>
> Did you ever get an answer to your GSAS question?
>
> AlexY
