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