I have uploaded my input files to - http://www-personal.umich.edu/~jimw/atsc/Georgyte-BR/
there is also Georgyte.cif , Georgyte.jpg , and 88-Georgyte.jpg .
I ran scf, nscf (dos), and band with (20, 20, 20, 0, 0, 0) k-points to get some detail.
How can I create files for VESTA or xCrysden?
I am on ubuntu 18.04 so i have other options including gMolden, ibo-view, and v-sim.
I have tried some things with gnuPlot and I do not know how to use PostProc supplied with Quantum Espresso.
Yes, I am stumbling around in the Dark. Any suggestions or links to example codes would be extremely helpful. You can contact me directly at: "jimw" "at" "umich" "dot" "edu" ...
Thanks,
Jim
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I figured it out -> After running Burai 'scf' and 'dos' go to the project directory where the input files and the /espresso.save directory is.
create a file called 'FS.in' which the following lines:
&fermi
outdir='./'
prefix='espresso'
/
run the command:
mpirun -np 2 fs.x -i FS.in > FS.out &
to get the .bxsf file or files depending on how you ran Burai.
Open the file(s) with xCrysDen