[RMCProfile-users] Trouble with data2config

[Peter Metz]

Hello all,

I'm having trouble getting started configuring my own RMCProfile input 
from scratch.

Running the data2config utility with the tutorial GSAS files works fine- 
the rmc6f structure files and etc. are generated. Running the 
data2config utility with one of my own GSAS refinements however leads to 
the print out

> C:\RMCProfile\work\TiNbO4\gsas>data2config -diag -replace [Ti 0.5 Nb] 
> TiNbO4_3.t
> bl
> Diagfile = C:\RMCProfile\work\TiNbO4\gsas\TiNbO4_3.out
> forrtl: severe (59): list-directed I/O syntax error, unit -5, file 
> Internal List
> -Directed Read
> Image              PC        Routine            Line        Source
> data2config.exe    0050904A  Unknown               Unknown Unknown
> data2config.exe    004AD27A  Unknown               Unknown Unknown
> data2config.exe    004AC47B  Unknown               Unknown Unknown
> data2config.exe    004B0696  Unknown               Unknown Unknown
> data2config.exe    004AF0F2  Unknown               Unknown Unknown
> data2config.exe    00419462  Unknown               Unknown Unknown
> data2config.exe    004016B1  Unknown               Unknown Unknown
> data2config.exe    0050CDC3  Unknown               Unknown Unknown
> data2config.exe    004EFC0C  Unknown               Unknown Unknown
> kernel32.dll       750A338A  Unknown               Unknown Unknown
> ntdll.dll          77119F72  Unknown               Unknown Unknown
> ntdll.dll          77119F45  Unknown               Unknown Unknown


When I flag the diagnostic file, the .out indicates the utility is 
reading the input structure correctly, but the file ends after

> Output from get_expfile_parameters
> ==================================
>
> 1 histograms of data identified within the GSAS files
> ... Histogram number 1 corresponds to data bank number 1
> ... Histogram number 1 contains 4986 points

Without generating the .back .bragg or .rmc6f files; .inst is written 
with a single number in the file (i.e. 1).

Contents of the directory are

>  Directory of C:\RMCProfile\work\TiNbO4\gsas
>
> 01/15/2015  01:04 PM    <DIR>          .
> 01/15/2015  01:04 PM    <DIR>          ..
> 01/14/2015  12:40 PM             2,132 D8-Mo-Cap.prm
> 01/15/2015  12:32 PM             1,341 TINBO4_3.cif
> 01/15/2015  12:06 PM               672 TINBO4_3.CMT
> 01/15/2015  12:06 PM            13,858 TINBO4_3.EXP
> 01/15/2015  12:48 PM                 3 TiNbO4_3.inst
> 01/15/2015  12:08 PM           965,846 TINBO4_3.LST
> 01/15/2015  12:48 PM             2,656 TiNbO4_3.out
> 01/15/2015  12:48 PM             2,494 TINBO4_3.TBL
> 01/15/2015  11:52 AM            41,184 TiNbO4_I2theta.dat
> 01/14/2015  11:32 AM            41,091 TiNbO4_I2theta.gsas

If I generate a supercell from a .cif file using the data2config 
utility, the .rmc6f is correctly generated.

Any advice?

Thanks in advance,
Peter

-- 
Peter Metz
Ph.D. Candidate
Alfred University

(315)-350-1585
232 Binns Merrill Hall