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sozykinsa / GUI4dft

GUI4dft - first free SIESTA oriented GUI
MIT License
21 stars 6 forks source link

<< No band/DOS file to parse >> #3

Closed icamps closed 3 years ago

icamps commented 3 years ago

Hello @sozykinsa ,

First, thank you very much for your program!

I have a question. Which file should I load in order to get the bands/dos or even the optimization evolution? Loading the OUT file returns "File format error. The format of this file is not supported".

I am calling GUI4DFT from inside the folder were the SIESTA output files are. The installation files of GUI4DFT are in other folder.

My system is running Ubuntu 21.04 64 bits.

Regards,

Camps

sozykinsa commented 3 years ago

Thank you for your interest in my program. You are right and you need to open the OUT file. Please send (here or by e-mail: sozykinsa@susu.ru) me an example of a OUT file that causes the mentioned error.

icamps commented 3 years ago

Here is one of the outputs. BN+CdM4-1Dlinear.zip

sozykinsa commented 3 years ago

The problem was that some of the input parameters were not displayed in the input file (for example, MD.TypeOfRun). I rewrote the program a bit and everything should work now. Check the latest version of the program.

I hope you find my program useful.

icamps commented 3 years ago

Now it works! Thank you.

Note: I use the info about the calculation parameters in an external file as I have several system, this was the way I found to make no mistake on them.