QE-10

Calculation of metal, e.g., Al-pdos.

STEP 1

Also, the scf. 

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&control
    calculation = 'scf'
    restart_mode='from_scratch'
    prefix = 'al'
    outdir = './outdir'
    pseudo_dir = '/BIGDATA1/ac_iphy_jrsun_1/soft/QE/SSSP'
    ! pseudo_dir = '/home/anonymous/quantumEspresso_2019/SSSP_precision_pseudos'
/
&system
    ibrav=1, celldm(1) =7.631664366184, 
    nat=4, ntyp=1,
    ecutwfc=40
    ecutrho=320
    occupations='smearing',smearing='gaussian',degauss=0.01
/
&electrons
    conv_thr=1e-8
/
ATOMIC_SPECIES
 Al  26.981539  Al.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (alat)
 Al 0.00 0.00 0.00
 Al 0.50 0.00 0.50
 Al 0.50 0.50 0.00
 Al 0.00 0.50 0.50
K_POINTS (automatic)
  10 10 10 0 0 0

STEP2

Also, the more dense k-mesh for nscf.

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&control
    calculation = 'nscf'
    restart_mode='from_scratch'
    prefix = 'al'
    outdir = './outdir'
    pseudo_dir = '/BIGDATA1/ac_iphy_jrsun_1/soft/QE/SSSP'
    ! pseudo_dir = '/home/anonymous/quantumEspresso_2019/SSSP_precision_pseudos'
/
&system
    ibrav=1, celldm(1) =7.631664366184, 
    nat=4, ntyp=1,
    ecutwfc=40
    ecutrho=320
    occupations='smearing',smearing='gaussian',degauss=0.01
/
&electrons
    conv_thr=1e-8
/
ATOMIC_SPECIES
 Al  26.981539  Al.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (alat)
 Al 0.00 0.00 0.00
 Al 0.50 0.00 0.50
 Al 0.50 0.50 0.00
 Al 0.00 0.50 0.50
K_POINTS (automatic)
  20 20 20 0 0 0

STEP 3

Here we perform the projected dos using projwfc.x. 

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&projwfc
    prefix='al'
    outdir='./outdir/'
    lwrite_overlaps = .true.
    filpdos='al.pdos.dat'
    emin=-15
    emax=35
/

And we will see many files named al.pdos.dat.pdos_atm#....

We can use the sumpdos.x to get the element resolved dos. 

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yhrun /BIGDATA1/app/Quantum_Espresso/6.5-icc-18/bin/sumpdos.x al.pdos.dat.pdos_atm#*\(Al\)* > atom_Al_tot.dat
yhrun /BIGDATA1/app/Quantum_Espresso/6.5-icc-18/bin/sumpdos.x al.pdos.dat.pdos_atm#*\(Al\)*\(s\) > atom_Al_s.dat
yhrun /BIGDATA1/app/Quantum_Espresso/6.5-icc-18/bin/sumpdos.x al.pdos.dat.pdos_atm#*\(Al\)*\(p\) > atom_Al_p.dat

For more details about output file, you can visit here.

Physics QE

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