MAP program MAP_CRYSTAL_XRDCALC

I’ve found a solution to a problem i’ve been having with the map program XRDCALC. It seemed to me that is had suddenly stopped working, everything would run fine but the volume fraction was reported as “error %”. I had made a lot of changes to the version which I use, maybe I had introduced an error, or maybe changing the version of linux had caused the problem (change in C library or some such thing). I downloaded the original version again and got the same error using the downloaded binary.

Inputs that don’t work (from hidden file ‘.a_inputs’):

a
1.540000
4
4
2
43.851200
50.755299
74.812698
90.704201
44.570599
64.605598
82.062698
98.606598
5586.000000
1558.000000
567.000000
1392.000000
74459.000000
9921.000000
18577.000000
5991.000000
1 1 1
2 0 0
2 2 0
1 1 3
1 1 0
2 0 0
1 1 2
2 2 0
1
1

results in the error:

--------------  RESULT --------------------

preT:0.003651 Aus:0.107513 fer:0.033961

Percentage of austenite :       nan %    Error : 0.3638 %
Percentage of ferrite : nan %    Error : 0.3638 %

Look into the filename a_XRD_result for your results

                         Thank you for using xrdcalc- Ananth

Checking the files I generated with my first use of this program I was surprised to see that the order matters for the peak indexes. The end of the file should be like this;

1 1 1
0 0 2
0 2 2
1 1 3
0 1 1
0 0 2
1 1 2
0 2 2
1
1

Hoorah it works now. It wasn’t that the program suddenly stopped working but I had changed how I was giving the inputs. This strange error needs investigation but the program is still usable and work can proceed on several fronts that had been held up because of this.

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