change pdos (projwfc.x) file name
Copy the following bash script, and run it in the directory of QE pdos files.
#!/bin/bash
for fin in *.pdos_atm#*\(*\)_wfc#?\(*\)
do
f1=${fin/.pdos_atm#/ }
f2=${f1/_wfc#/ }
f3=${f2//\(/ }
f4=${f3//\)/ }
prefix=$(echo $f4 | awk '{print $1}')
iatm=$(echo $f4 | awk '{print $2}')
iatmtyp=$(echo $f4| awk '{print $3}')
iorbl=$(echo $f4 | awk '{print $4}')
iorb=$(echo $f4 | awk '{print $5}')
mv ${prefix}.pdos_atm#${iatm}\(${iatmtyp}\)_wfc#${iorbl}\(${iorb}\) pdos_atm_${iatm}_${iatmtyp}_${iorb}
done
mv ${prefix}.pdos_tot pdos_tot
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projwfc.x input example
&PROJWFC
prefix = 'xQE'
outdir = './'
DeltaE = 0.004
ngauss = 0
degauss = 0.0037
/
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pp.x input example
&INPUTPP
prefix='xQE',
outdir = './'
filplot ='Vst.dat'
plot_num =11
/
&PLOT
iflag = 3
output_format = 6
/
0 = electron (pseudo-)charge density 1 = total potential V_bare + V_H + V_xc 2 = local ionic potential V_bare 3 = local density of states at e_fermi (number of states per volume, in bohr^3, per energy unit, in Ry) 4 = local density of electronic entropy 5 = STM images Tersoff and Hamann, PRB 31, 805 (1985) 6 = spin polarization (rho(up)-rho(down)) 7 = contribution of a selected wavefunction to the (pseudo-)charge density. For norm-conserving PPs, |psi|^2 (psi=selected wavefunction). Noncollinear case: contribution of the given state to the charge or to the magnetization along the direction indicated by spin_component (0 = charge, 1 = x, 2 = y, 3 = z ) 8 = electron localization function (ELF) 9 = charge density minus superposition of atomic densities 10 = integrated local density of states (ILDOS) from emin to emax (emin, emax in eV) if emax is not specified, emax=E_fermi 11 = the V_bare + V_H potential 12 = the sawtooth electric field potential (if present) 13 = the noncollinear magnetization. 17 = all-electron valence charge density can be performed for PAW calculations only requires a very dense real-space grid! 18 = The exchange and correlation magnetic field in the noncollinear case 19 = Reduced density gradient (J. Chem. Theory Comput. 7, 625 (2011)) Set the isosurface between 0.3 and 0.6 to plot the non-covalent interactions (see also plot_num = 20) 20 = Product of the electron density (charge) and the second eigenvalue of the electron-density Hessian matrix; used to colorize the RDG plot (plot_num = 19)
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