where to get the E vs N data

[Davide T]

Hello,

running USPEX with octave I've problem in the generation of the E vs N.tif, E vs V.tif and the other images. 

Where can I find those data in order to manually plot such images?

Thanks,

Davide

[bkappes]

Hi, Davide.

My understanding is that the matlab interface to produce these images is different than with octave, so these images are not produced automatically when using octave. The data to produce these figures is available in the results1 (results2, ...) folder. Those files preceded by "BEST", e.g. BESTenthalpies, report a single value, the value for the best structure, per generation. The corresponding files -- e.g. enthalpies, enthalpies_nospace, enthalpies_complete.dat -- report the values for each structure in each generation varying only in the format or amount of information provided. As an example, I've included the first few lines of enthalpy data from one of my calculations

--------- enthalpy example ----------

==> BESTenthalpies <==

-103.24

-103.24

-103.24

-103.24

-103.24

-103.24

-103.24

-103.27

-103.27

==> enthalpies <==

------- generation1 -------

1 -101.17

2 -99.064

3 -99.956

4 -100.28

5 -98.933

6 -100.65

7 -101.18

8 -102.23

9 -100.12

==> enthalpies_nospace.dat <==

-101.17

-99.064

-99.956

-100.28

-98.933

-100.65

-101.18

-102.23

-100.12

-103.24

==> enthalpies_complete.dat <==

-100.62 -101.11 -101.18 -101.17

-94.446 -98.698 -99.027 -99.064

-88.78 -98.01 -100.46 -99.956

-92.841 -98.495 -100.02 -100.28

-97.301 -97.153 -98.842 -98.933

-100.32 -101.63 -100.59 -100.65

-91.917 -95.879 -101.06 -101.18

-103.05 -102.3 -102.78 -102.23

-88.167 -100.33 -99.978 -100.12

-97.309 -99.084 -104.31 -103.24

--------- end example ----------

I generally use to the "nospace" versions of the data because each line contains the data for a single structure. The best way to plot these depends on your preference in plotting software: R, gnuplot, octave, Excel, etc. You could, for example, import enthalpies_nospace and VOLUMES_nospace.dat into a single Excel workbook and plot enthalpy vs. volume that way, or write an octave script that puts enthalpies in one vector, volumes in another and use that.

The best thing to do is to look at the first few lines of the output files and see what information is present. To produce the example data above, I simply ran

    head BESTenthalpies enthalpies enthalpies_nospace.dat enthalpies_complete.dat

in a Linux terminal.

I hope that helps,

-Branden

[Davide T]

yes, it helped a lot.

thank you :-)