The following are some usual computation flow in QE: 1. SCF calculation 2. Find Energy convergence as ecut is varied 3. Kpoints sampling 4. vc-relax ----------------------------------------------------------- from here we can now use the above results to do other calculations such as DOS, PDOS, bandstructure,fatbands and etc. ----------------------------------------------------------- BAND Structure: 1. SCF 2. nscf (set calculation = 'bands' & set Kpath) 3. bands INPUT FILE: &bands outdir='', prefix='', filband='', / 4. plotband INPUT FILE: **.bands.dat Emin Emax **.bands.xmgr **.bands.ps Fermi 1.0 Fermi ----------------------------------------------------------- PDOS calculation: 1. SCF 2. nscf (set calculation='nscf' & set kpoints to high density) 3. projwfc INPUT FILE: &projwfc prefix='', outdir='', filpdos='', / 4. Use sumpdos.x to sum-up orbitals Example: sumpdos.x *\(Al\)* > atom_Al_tot.dat sumpdos.x *\(Al\)*\(s\) > atom_Al_s.dat 5. Plot ----------------------------------------------------------------------------------- DOS calculation: 1. SCF 2. nscf (high density kpoints & set calculation='nscf') 3. dos.x INPUT FILE: &DOS prefix='', outdir='', fildos='', emin='', emax='', / 4. plot $fildos ------------------------------------------------------------------------------------ Fat bands Calculation: 1. SCF 2. nscf (set calculation='bands' & set kpath) 3. bands INPUT FILE: &bands prefix='', outdir='', lsym=.true., filband='', / 4. projwfc INPUT FILE: &projwfc prefix='', outdir='', lsym=.false., filproj='', / 5. Make soft link to *_up file (or rename the *_up file as **bands.dat.proj) 6. grep (Search in *_up the patterns of orbitals you want to plot) (you may use my bash command list.sh) If you want to plot sub-orbitals (use "list.sh" then "select.sh") 7. Input your obtained block number in the second line of the input file of plotband.x as shown below: INPUT FILE: **.bands.dat 1 5 -50 50 **.bands_*.dat.gnu **.bands_*.ps Fermi 1.0 Fermi 8. Use the following similar command to sum-up orbital data (or use sumplot.sh): for filgnu in **.bands_*.dat.gnu.[0-9].[0-9]; do cat $filgnu >> **.bands_*.dat.all echo "\n" >>**.bands_*.dat.all done 9. Plot
kcbhamu/MS_Research21
This contains quantum-espresso input files and guides in calculating band structures, DOS, PDOS and etc.
Gnuplot