[RMCProfile-users] Trouble with data2config

[helen.playford at stfc.ac.uk]

Hi Peter,

It looks like there's something in your GSAS file that it's struggling to read. If you send it to me I can have a look at what's going on, but in the meantime you could use the correctly generated .rmc6f from the .cif file and use an older utility called get_gsas_bragg to generate the .back .bragg and .inst files. This program needs GSAS installed on the machine you're using and will ask you for the necessary information. Please let me know if you need further assistance!

Best wishes,
Helen


-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Peter Metz
Sent: 15 January 2015 18:09
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] Trouble with data2config

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

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