Calculation in 2D semiconductor

Post here questions linked with issue while running the EPW code

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Marcelo Albuquerque
Posts: 2
Joined: Fri Jul 02, 2021 3:17 pm
Affiliation: Fluminense Federal University

Calculation in 2D semiconductor

Post by Marcelo Albuquerque »

Dear developers and users,

I'm trying to calculate the electron self-energy for a 2D blue-phosphorene crystal. From that, I'd like to obtain the electronic lifetime for different temperatures.
However, the EPW calculation through Wannier interpolation stucked in a point where the program starts to calculate the "kgmaps". I quoted this because I could not find anything about it on the internet, neither here. I really don't know what's going on. I'll put the output here down below.
Could someone please give any help on how I can overcome this issue? I appreciate it in advance.

I've already performed the SiC tutorial (bulk 3D) with no issues.
In fact, for blue-P, electronic and phonon calculations ran very well: 22x22 k-mesh MP, and 8x8 q-mesh for SCF and phonon calculations, respectively.

Below, it follows the input I have used so far.

Code: Select all

&control
    prefix='phosp',
    calculation='scf'
    nstep=950
    tstress=.true.
    tprnfor= .true.
    etot_conv_thr = 1.0D-5
    forc_conv_thr = 1.0D-7
    pseudo_dir = '/home/malbuquerque/pseudos',
    outdir='./'
 /
 &system
    ibrav=  0,
    nat=  2,
    ntyp= 1,
    ecutwfc = 60,
    ecutrho=500,
     vdw_corr='grimme-d2'
 /
 &electrons
electron_maxstep = 300
conv_thr = 1.0d-12
diagonalization='david'
mixing_mode='plain'
mixing_beta= 0.3
/
ATOMIC_SPECIES
P  30.974 P.pbe-nl-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
   3.291933018   0.000000000   0.000000000
  -1.645966509   2.850897621   0.000000000
  -0.000000000  -0.000000000  20.050173221
ATOMIC_POSITIONS (crystal)
P        0.333333333   0.666666666   0.188544577
P        0.666666666   0.333333333   0.250226551
K_POINTS {automatic}
22 22 1 0 0 0
And also, the PHonon input:

Code: Select all

--
&inputph
prefix='phosp',
fildyn = 'phosp.dyn',
fildvscf = 'dvscf',
ldisp = .true.,
epsil = .true.,  
nq1 = 8,
nq2 = 8,
nq3 = 1,
tr2_ph = 1.0d-14
/
The IFC were extracted using (q2r.in)

Code: Select all

&input
  zasr='simple'
  fildyn = 'phosp.dyn',
  flfrc='phosp881.fc'
/
And the phonon frequencies were calculated using matdyn.in below:

Code: Select all

&input
  asr              = 'simple',
  flfrc            ='phosp881.fc'
  flfrq            = 'phosp.freq'
  q_in_band_form   = .true.
  q_in_cryst_coord = .true.
/
  4
0.0000000000    0.0000000000    0.0000000000 30
0.3333333333    0.3333333333    0.0000000000 30
0.5000000000    0.0000000000    0.0000000000 30
0.0000000000    0.0000000000    0.0000000000 30
Then, I grabbed all the necessary files to use EPW code using the python script pp.py. After that, I performed the a non-SCF calculation using the following input (22x22 kpts = 484 k-pts, using the Perl script found in /wannierXXX/utilities/kmesh.pl):

Code: Select all

&control
    prefix='phosp',
    calculation='nscf'
    nstep=950
    tstress=.true.
    tprnfor= .true.
    etot_conv_thr = 1.0D-5
    forc_conv_thr = 1.0D-7
    pseudo_dir = '/home/malbuquerque/pseudos',
    outdir='./'
 /
 &system
    ibrav=  0,
    nat=  2,
    ntyp= 1,
    ecutwfc = 60,
    ecutrho=500,
     vdw_corr='grimme-d2'
 /
 &electrons
electron_maxstep = 300
conv_thr = 1.0d-12
diagonalization='david'
mixing_mode='plain'
mixing_beta= 0.3
/
ATOMIC_SPECIES
P  30.974 P.pbe-nl-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
   3.291933018   0.000000000   0.000000000
  -1.645966509   2.850897621   0.000000000
  -0.000000000  -0.000000000  20.050173221
ATOMIC_POSITIONS (crystal)
P        0.333333333   0.666666666   0.188544577
P        0.666666666   0.333333333   0.250226551
K_POINTS {crystal}
484
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  0.50000000  0.22727273  0.00000000  2.066116e-03
  0.50000000  0.27272727  0.00000000  2.066116e-03
  0.50000000  0.31818182  0.00000000  2.066116e-03
  0.50000000  0.36363636  0.00000000  2.066116e-03
  0.50000000  0.40909091  0.00000000  2.066116e-03
  0.50000000  0.45454545  0.00000000  2.066116e-03
  0.50000000  0.50000000  0.00000000  2.066116e-03
  0.50000000  0.54545455  0.00000000  2.066116e-03
  0.50000000  0.59090909  0.00000000  2.066116e-03
  0.50000000  0.63636364  0.00000000  2.066116e-03
  0.50000000  0.68181818  0.00000000  2.066116e-03
  0.50000000  0.72727273  0.00000000  2.066116e-03
  0.50000000  0.77272727  0.00000000  2.066116e-03
  0.50000000  0.81818182  0.00000000  2.066116e-03
  0.50000000  0.86363636  0.00000000  2.066116e-03
  0.50000000  0.90909091  0.00000000  2.066116e-03
  0.50000000  0.95454545  0.00000000  2.066116e-03
  0.54545455  0.00000000  0.00000000  2.066116e-03
  0.54545455  0.04545455  0.00000000  2.066116e-03
  0.54545455  0.09090909  0.00000000  2.066116e-03
  0.54545455  0.13636364  0.00000000  2.066116e-03
  0.54545455  0.18181818  0.00000000  2.066116e-03
  0.54545455  0.22727273  0.00000000  2.066116e-03
  0.54545455  0.27272727  0.00000000  2.066116e-03
  0.54545455  0.31818182  0.00000000  2.066116e-03
  0.54545455  0.36363636  0.00000000  2.066116e-03
  0.54545455  0.40909091  0.00000000  2.066116e-03
  0.54545455  0.45454545  0.00000000  2.066116e-03
  0.54545455  0.50000000  0.00000000  2.066116e-03
  0.54545455  0.54545455  0.00000000  2.066116e-03
  0.54545455  0.59090909  0.00000000  2.066116e-03
  0.54545455  0.63636364  0.00000000  2.066116e-03
  0.54545455  0.68181818  0.00000000  2.066116e-03
  0.54545455  0.72727273  0.00000000  2.066116e-03
  0.54545455  0.77272727  0.00000000  2.066116e-03
  0.54545455  0.81818182  0.00000000  2.066116e-03
  0.54545455  0.86363636  0.00000000  2.066116e-03
  0.54545455  0.90909091  0.00000000  2.066116e-03
  0.54545455  0.95454545  0.00000000  2.066116e-03
  0.59090909  0.00000000  0.00000000  2.066116e-03
  0.59090909  0.04545455  0.00000000  2.066116e-03
  0.59090909  0.09090909  0.00000000  2.066116e-03
  0.59090909  0.13636364  0.00000000  2.066116e-03
  0.59090909  0.18181818  0.00000000  2.066116e-03
  0.59090909  0.22727273  0.00000000  2.066116e-03
  0.59090909  0.27272727  0.00000000  2.066116e-03
  0.59090909  0.31818182  0.00000000  2.066116e-03
  0.59090909  0.36363636  0.00000000  2.066116e-03
  0.59090909  0.40909091  0.00000000  2.066116e-03
  0.59090909  0.45454545  0.00000000  2.066116e-03
  0.59090909  0.50000000  0.00000000  2.066116e-03
  0.59090909  0.54545455  0.00000000  2.066116e-03
  0.59090909  0.59090909  0.00000000  2.066116e-03
  0.59090909  0.63636364  0.00000000  2.066116e-03
  0.59090909  0.68181818  0.00000000  2.066116e-03
  0.59090909  0.72727273  0.00000000  2.066116e-03
  0.59090909  0.77272727  0.00000000  2.066116e-03
  0.59090909  0.81818182  0.00000000  2.066116e-03
  0.59090909  0.86363636  0.00000000  2.066116e-03
  0.59090909  0.90909091  0.00000000  2.066116e-03
  0.59090909  0.95454545  0.00000000  2.066116e-03
  0.63636364  0.00000000  0.00000000  2.066116e-03
  0.63636364  0.04545455  0.00000000  2.066116e-03
  0.63636364  0.09090909  0.00000000  2.066116e-03
  0.63636364  0.13636364  0.00000000  2.066116e-03
  0.63636364  0.18181818  0.00000000  2.066116e-03
  0.63636364  0.22727273  0.00000000  2.066116e-03
  0.63636364  0.27272727  0.00000000  2.066116e-03
  0.63636364  0.31818182  0.00000000  2.066116e-03
  0.63636364  0.36363636  0.00000000  2.066116e-03
  0.63636364  0.40909091  0.00000000  2.066116e-03
  0.63636364  0.45454545  0.00000000  2.066116e-03
  0.63636364  0.50000000  0.00000000  2.066116e-03
  0.63636364  0.54545455  0.00000000  2.066116e-03
  0.63636364  0.59090909  0.00000000  2.066116e-03
  0.63636364  0.63636364  0.00000000  2.066116e-03
  0.63636364  0.68181818  0.00000000  2.066116e-03
  0.63636364  0.72727273  0.00000000  2.066116e-03
  0.63636364  0.77272727  0.00000000  2.066116e-03
  0.63636364  0.81818182  0.00000000  2.066116e-03
  0.63636364  0.86363636  0.00000000  2.066116e-03
  0.63636364  0.90909091  0.00000000  2.066116e-03
  0.63636364  0.95454545  0.00000000  2.066116e-03
  0.68181818  0.00000000  0.00000000  2.066116e-03
  0.68181818  0.04545455  0.00000000  2.066116e-03
  0.68181818  0.09090909  0.00000000  2.066116e-03
  0.68181818  0.13636364  0.00000000  2.066116e-03
  0.68181818  0.18181818  0.00000000  2.066116e-03
  0.68181818  0.22727273  0.00000000  2.066116e-03
  0.68181818  0.27272727  0.00000000  2.066116e-03
  0.68181818  0.31818182  0.00000000  2.066116e-03
  0.68181818  0.36363636  0.00000000  2.066116e-03
  0.68181818  0.40909091  0.00000000  2.066116e-03
  0.68181818  0.45454545  0.00000000  2.066116e-03
  0.68181818  0.50000000  0.00000000  2.066116e-03
  0.68181818  0.54545455  0.00000000  2.066116e-03
  0.68181818  0.59090909  0.00000000  2.066116e-03
  0.68181818  0.63636364  0.00000000  2.066116e-03
  0.68181818  0.68181818  0.00000000  2.066116e-03
  0.68181818  0.72727273  0.00000000  2.066116e-03
  0.68181818  0.77272727  0.00000000  2.066116e-03
  0.68181818  0.81818182  0.00000000  2.066116e-03
  0.68181818  0.86363636  0.00000000  2.066116e-03
  0.68181818  0.90909091  0.00000000  2.066116e-03
  0.68181818  0.95454545  0.00000000  2.066116e-03
  0.72727273  0.00000000  0.00000000  2.066116e-03
  0.72727273  0.04545455  0.00000000  2.066116e-03
  0.72727273  0.09090909  0.00000000  2.066116e-03
  0.72727273  0.13636364  0.00000000  2.066116e-03
  0.72727273  0.18181818  0.00000000  2.066116e-03
  0.72727273  0.22727273  0.00000000  2.066116e-03
  0.72727273  0.27272727  0.00000000  2.066116e-03
  0.72727273  0.31818182  0.00000000  2.066116e-03
  0.72727273  0.36363636  0.00000000  2.066116e-03
  0.72727273  0.40909091  0.00000000  2.066116e-03
  0.72727273  0.45454545  0.00000000  2.066116e-03
  0.72727273  0.50000000  0.00000000  2.066116e-03
  0.72727273  0.54545455  0.00000000  2.066116e-03
  0.72727273  0.59090909  0.00000000  2.066116e-03
  0.72727273  0.63636364  0.00000000  2.066116e-03
  0.72727273  0.68181818  0.00000000  2.066116e-03
  0.72727273  0.72727273  0.00000000  2.066116e-03
  0.72727273  0.77272727  0.00000000  2.066116e-03
  0.72727273  0.81818182  0.00000000  2.066116e-03
  0.72727273  0.86363636  0.00000000  2.066116e-03
  0.72727273  0.90909091  0.00000000  2.066116e-03
  0.72727273  0.95454545  0.00000000  2.066116e-03
  0.77272727  0.00000000  0.00000000  2.066116e-03
  0.77272727  0.04545455  0.00000000  2.066116e-03
  0.77272727  0.09090909  0.00000000  2.066116e-03
  0.77272727  0.13636364  0.00000000  2.066116e-03
  0.77272727  0.18181818  0.00000000  2.066116e-03
  0.77272727  0.22727273  0.00000000  2.066116e-03
  0.77272727  0.27272727  0.00000000  2.066116e-03
  0.77272727  0.31818182  0.00000000  2.066116e-03
  0.77272727  0.36363636  0.00000000  2.066116e-03
  0.77272727  0.40909091  0.00000000  2.066116e-03
  0.77272727  0.45454545  0.00000000  2.066116e-03
  0.77272727  0.50000000  0.00000000  2.066116e-03
  0.77272727  0.54545455  0.00000000  2.066116e-03
  0.77272727  0.59090909  0.00000000  2.066116e-03
  0.77272727  0.63636364  0.00000000  2.066116e-03
  0.77272727  0.68181818  0.00000000  2.066116e-03
  0.77272727  0.72727273  0.00000000  2.066116e-03
  0.77272727  0.77272727  0.00000000  2.066116e-03
  0.77272727  0.81818182  0.00000000  2.066116e-03
  0.77272727  0.86363636  0.00000000  2.066116e-03
  0.77272727  0.90909091  0.00000000  2.066116e-03
  0.77272727  0.95454545  0.00000000  2.066116e-03
  0.81818182  0.00000000  0.00000000  2.066116e-03
  0.81818182  0.04545455  0.00000000  2.066116e-03
  0.81818182  0.09090909  0.00000000  2.066116e-03
  0.81818182  0.13636364  0.00000000  2.066116e-03
  0.81818182  0.18181818  0.00000000  2.066116e-03
  0.81818182  0.22727273  0.00000000  2.066116e-03
  0.81818182  0.27272727  0.00000000  2.066116e-03
  0.81818182  0.31818182  0.00000000  2.066116e-03
  0.81818182  0.36363636  0.00000000  2.066116e-03
  0.81818182  0.40909091  0.00000000  2.066116e-03
  0.81818182  0.45454545  0.00000000  2.066116e-03
  0.81818182  0.50000000  0.00000000  2.066116e-03
  0.81818182  0.54545455  0.00000000  2.066116e-03
  0.81818182  0.59090909  0.00000000  2.066116e-03
  0.81818182  0.63636364  0.00000000  2.066116e-03
  0.81818182  0.68181818  0.00000000  2.066116e-03
  0.81818182  0.72727273  0.00000000  2.066116e-03
  0.81818182  0.77272727  0.00000000  2.066116e-03
  0.81818182  0.81818182  0.00000000  2.066116e-03
  0.81818182  0.86363636  0.00000000  2.066116e-03
  0.81818182  0.90909091  0.00000000  2.066116e-03
  0.81818182  0.95454545  0.00000000  2.066116e-03
  0.86363636  0.00000000  0.00000000  2.066116e-03
  0.86363636  0.04545455  0.00000000  2.066116e-03
  0.86363636  0.09090909  0.00000000  2.066116e-03
  0.86363636  0.13636364  0.00000000  2.066116e-03
  0.86363636  0.18181818  0.00000000  2.066116e-03
  0.86363636  0.22727273  0.00000000  2.066116e-03
  0.86363636  0.27272727  0.00000000  2.066116e-03
  0.86363636  0.31818182  0.00000000  2.066116e-03
  0.86363636  0.36363636  0.00000000  2.066116e-03
  0.86363636  0.40909091  0.00000000  2.066116e-03
  0.86363636  0.45454545  0.00000000  2.066116e-03
  0.86363636  0.50000000  0.00000000  2.066116e-03
  0.86363636  0.54545455  0.00000000  2.066116e-03
  0.86363636  0.59090909  0.00000000  2.066116e-03
  0.86363636  0.63636364  0.00000000  2.066116e-03
  0.86363636  0.68181818  0.00000000  2.066116e-03
  0.86363636  0.72727273  0.00000000  2.066116e-03
  0.86363636  0.77272727  0.00000000  2.066116e-03
  0.86363636  0.81818182  0.00000000  2.066116e-03
  0.86363636  0.86363636  0.00000000  2.066116e-03
  0.86363636  0.90909091  0.00000000  2.066116e-03
  0.86363636  0.95454545  0.00000000  2.066116e-03
  0.90909091  0.00000000  0.00000000  2.066116e-03
  0.90909091  0.04545455  0.00000000  2.066116e-03
  0.90909091  0.09090909  0.00000000  2.066116e-03
  0.90909091  0.13636364  0.00000000  2.066116e-03
  0.90909091  0.18181818  0.00000000  2.066116e-03
  0.90909091  0.22727273  0.00000000  2.066116e-03
  0.90909091  0.27272727  0.00000000  2.066116e-03
  0.90909091  0.31818182  0.00000000  2.066116e-03
  0.90909091  0.36363636  0.00000000  2.066116e-03
  0.90909091  0.40909091  0.00000000  2.066116e-03
  0.90909091  0.45454545  0.00000000  2.066116e-03
  0.90909091  0.50000000  0.00000000  2.066116e-03
  0.90909091  0.54545455  0.00000000  2.066116e-03
  0.90909091  0.59090909  0.00000000  2.066116e-03
  0.90909091  0.63636364  0.00000000  2.066116e-03
  0.90909091  0.68181818  0.00000000  2.066116e-03
  0.90909091  0.72727273  0.00000000  2.066116e-03
  0.90909091  0.77272727  0.00000000  2.066116e-03
  0.90909091  0.81818182  0.00000000  2.066116e-03
  0.90909091  0.86363636  0.00000000  2.066116e-03
  0.90909091  0.90909091  0.00000000  2.066116e-03
  0.90909091  0.95454545  0.00000000  2.066116e-03
  0.95454545  0.00000000  0.00000000  2.066116e-03
  0.95454545  0.04545455  0.00000000  2.066116e-03
  0.95454545  0.09090909  0.00000000  2.066116e-03
  0.95454545  0.13636364  0.00000000  2.066116e-03
  0.95454545  0.18181818  0.00000000  2.066116e-03
  0.95454545  0.22727273  0.00000000  2.066116e-03
  0.95454545  0.27272727  0.00000000  2.066116e-03
  0.95454545  0.31818182  0.00000000  2.066116e-03
  0.95454545  0.36363636  0.00000000  2.066116e-03
  0.95454545  0.40909091  0.00000000  2.066116e-03
  0.95454545  0.45454545  0.00000000  2.066116e-03
  0.95454545  0.50000000  0.00000000  2.066116e-03
  0.95454545  0.54545455  0.00000000  2.066116e-03
  0.95454545  0.59090909  0.00000000  2.066116e-03
  0.95454545  0.63636364  0.00000000  2.066116e-03
  0.95454545  0.68181818  0.00000000  2.066116e-03
  0.95454545  0.72727273  0.00000000  2.066116e-03
  0.95454545  0.77272727  0.00000000  2.066116e-03
  0.95454545  0.81818182  0.00000000  2.066116e-03
  0.95454545  0.86363636  0.00000000  2.066116e-03
  0.95454545  0.90909091  0.00000000  2.066116e-03
  0.95454545  0.95454545  0.00000000  2.066116e-03
The EPW input is:

Code: Select all

--
&inputepw
  prefix      = 'phosp',
  amass(1)    = 30.974 
  outdir      = './'
  dvscf_dir   = '../phonons/save'

  elph        = .true.
  epwwrite    = .true.
  epwread     = .false.
  epbwrite    = .true.
  epbread     = .false.
  kmaps       = .false.
!  lpolar      = .true.
  system_2d   = .true.

  wannierize  = .true.
  nbndsub     =  8
  num_iter    = 300
  proj(1)     = 'P:sp3'

  prtgkk      = .true.

  filqf       = 'path.dat'
!!  filkf       = 'path.dat'
  nkf1        = 1
  nkf2        = 1
  nkf3        = 1

  nk1         = 22
  nk2         = 22
  nk3         = 1
  nq1         = 8
  nq2         = 8
  nq3         = 1
 /

The first lines of the EPW output is shown below.

Code: Select all

Program EPW v.5.3.1 starts on  2Jul2021 at 14:17:13

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    64 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       8
     R & G space division:  proc/nbgrp/npool/nimage =       8
     Waiting for input...
     Reading input from standard input

     No temperature supplied. Setting temps(:) to 300 K.

     Reading xml data from directory:

     ./phosp.save/
     file P.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s)  3S renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         167      81     31                29972     9985    2429
     Max         169      82     32                29983    10002    2448
     Sum        1345     649    253               239813    79951   19533


     negative rho (up, down):  1.113E-05 0.000E+00
     Reading collected, re-writing distributed wavefunctions

     --

     bravais-lattice index     =            0
     lattice parameter (a_0)   =       6.2209  a.u.
     unit-cell volume          =    1269.8351 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cut-off    =      60.0000  Ry
     charge density cut-off    =     500.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
The last 30 lines of the EPW output is shown below (the program is tucked at this point for more than 1 hour).

Code: Select all

           57 of   61 on ionode
           58 of   61 on ionode
           59 of   61 on ionode
           60 of   61 on ionode
           61 of   61 on ionode
     MMN calculated

     Running Wannier90

     Wannier Function centers (cartesian, alat) and spreads (ang):

     (   0.14830   0.67495   1.14292) :   1.82944
     (   0.02667   0.42538   1.04918) :   1.75423
     (  -0.14812   0.67222   1.07401) :   1.70988
     (  -0.02688   0.53687   1.28778) :   2.24163
     (   0.52667   0.44064   1.62324) :   1.75423
     (   0.64830   0.19108   1.52950) :   1.82943
     (   0.47312   0.32916   1.38464) :   2.24161
     (   0.35188   0.19381   1.59842) :   1.70988

     -------------------------------------------------------------------
     WANNIER      :     89.77s CPU     96.62s WALL (       1 calls)
     -------------------------------------------------------------------

     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :      0.03s CPU      0.04s WALL (       1 calls)
     Symmetries of Bravais lattice:  24
     Symmetries of crystal:           6

Best regards,
Marcelo Albuquerque
PhD Candidate
Institute of Physics
Fluminense Federal University
Niterói/RJ -- Brazil
Top
hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Calculation in 2D semiconductor

Post by hlee »

Dear Marcelo Albuquerque:

Code: Select all

  nk1         = 22
  nk2         = 22
  nk3         = 1
  nq1         = 8
  nq2         = 8
  nq3         = 1
In EPW, the coarse k grids (nkX) should be commensurate with the coarse q grids (nqX); that is, if you want to use nq1=8, nq2=8, nq3=1, you should use nk1=24, nk2=24, nk3=1.

In addition, you should remember that officially EPW doesn't support 2D calculations and lastly, I would suggest you to use norm-conserving pseudo potentials (NCPPs) instead of PAW; generally speaking the use of NCPPs is more stable and in your case, you don't have any reason to use PAW instead of NCPP.

Sincerely,

H. Lee
Top
Marcelo Albuquerque
Posts: 2
Joined: Fri Jul 02, 2021 3:17 pm
Affiliation: Fluminense Federal University

Re: Calculation in 2D semiconductor

Post by Marcelo Albuquerque »

Dear H. Lee,

I have succeeded in calculating the electronic lifetime of the material.
Thank you for your valuable help.

Now I need to calculate the same quantity, but this time for different carrier concentrations. Is that possible to be performed in EPW code? I mean, does that make any sense first and foremost?
If so, do I only need to set carrier=.true., and ncarrier as I wish using the same el-ph coupling matrix I already had?


I appreciate any suggestion in advance.


Best regards,
Marcelo AlbuquerqueMarcelo Albuquerque
PhD Candidate
Institute of Physics
Fluminense Federal University
Niterói/RJ -- Brazil
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sponce
Site Admin
Posts: 616
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

Re: Calculation in 2D semiconductor

Post by sponce »

Dear Marcelo Albuquerque,

The mobility is independent on the carrier concentration. Therefore if you change ncarrier, the mobility should (almost) not change.

If you want to look at high carrier concentration, you have to manually shift the Fermi level in the CB.
You then have to redo the phonon calculation with additional charges. The matrix elements will then get screened at the level of the DFPT.

Alternatively you can use the same el-ph matrix elements and screen them with some model dielectric functions such as RPA (look at the corresponding EPW input variables lscreen etc).

Best wishes,
Samuel
Prof. Samuel Poncé
Chercheur qualifié F.R.S.-FNRS / Professeur UCLouvain
Institute of Condensed Matter and Nanosciences
UCLouvain, Belgium
Web: https://www.samuelponce.com
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