How to display fermi surfaces?

カテゴリー： General Discussions

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

1件のコメント

jimw

2018年11月23日

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