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Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

https://forum.epw-code.org/viewtopic.php?t=1560

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Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Wed Jan 12, 2022 1:21 pm
by dhw
Hello everyone, I have recently come across a problem, and I hope to get some advice from the seniors.
The problem is that the density of states at the Fermi level calculated using the dos. X package does not agree with the epw.x output. The Fermi levels in epw.x calculations are not very different.
The output of the dos.x is:
1.62 states/spin/eV/Unit Cell at Ef= 6.1639 eV
The output of epw.x is :
DOS = 1.350528 states/spin/eV/Unit Cell at Ef= 6.175629 eV
Because the Ef has a liitle differently that it's normal to have different DOS values.
However, it can be seen from the state density diagram that the state density value near the Fermi level is larger than the above 1.62. How can epw.x output a smaller state density value?

Code: Select all

   5.445  0.5961E+01  0.3032E+02
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   7.215  0.5502E+01  0.3895E+02
   7.220  0.4602E+01  0.3897E+02
   7.225  0.3872E+01  0.3899E+02
   7.230  0.3638E+01  0.3901E+02
   7.235  0.4112E+01  0.3903E+02
   7.240  0.5019E+01  0.3905E+02
   7.245  0.5696E+01  0.3908E+02
   7.250  0.5832E+01  0.3911E+02
   7.255  0.5955E+01  0.3914E+02
   7.260  0.6709E+01  0.3917E+02
   7.265  0.7814E+01  0.3921E+02
   7.270  0.8288E+01  0.3925E+02
   7.275  0.7764E+01  0.3929E+02
   7.280  0.6731E+01  0.3933E+02
   7.285  0.5573E+01  0.3935E+02
   7.290  0.4507E+01  0.3938E+02
   7.295  0.3956E+01  0.3940E+02
   7.300  0.4223E+01  0.3942E+02
   7.305  0.5201E+01  0.3944E+02
   7.310  0.6338E+01  0.3948E+02
   7.315  0.7208E+01  0.3951E+02
   7.320  0.7900E+01  0.3955E+02
   7.325  0.8324E+01  0.3959E+02
   7.330  0.8238E+01  0.3963E+02
   7.335  0.7950E+01  0.3967E+02
   7.340  0.7688E+01  0.3971E+02
   7.345  0.7252E+01  0.3975E+02
   7.350  0.6618E+01  0.3978E+02
   7.355  0.5842E+01  0.3981E+02
   7.360  0.4999E+01  0.3984E+02
   7.365  0.4556E+01  0.3986E+02
   7.370  0.4875E+01  0.3988E+02
   7.375  0.5627E+01  0.3991E+02
   7.380  0.6610E+01  0.3994E+02
   7.385  0.8090E+01  0.3998E+02
   7.390  0.9626E+01  0.4003E+02
   7.395  0.1017E+02  0.4008E+02
   7.400  0.9466E+01  0.4013E+02
   7.405  0.8178E+01  0.4017E+02
   7.410  0.7170E+01  0.4021E+02
   7.415  0.7107E+01  0.4024E+02
   7.420  0.8079E+01  0.4028E+02
   7.425  0.9361E+01  0.4033E+02
   7.430  0.1015E+02  0.4038E+02
   7.435  0.1038E+02  0.4043E+02
   7.440  0.1025E+02  0.4048E+02
   7.445  0.9752E+01  0.4053E+02
   7.450  0.8736E+01  0.4058E+02
   7.455  0.7271E+01  0.4061E+02
   7.460  0.5952E+01  0.4064E+02
   7.465  0.5656E+01  0.4067E+02
   7.470  0.6728E+01  0.4070E+02
   7.475  0.8243E+01  0.4075E+02
   7.480  0.8914E+01  0.4079E+02
   7.485  0.8652E+01  0.4083E+02
   7.490  0.8378E+01  0.4088E+02
   7.495  0.8834E+01  0.4092E+02
   7.500  0.9761E+01  0.4097E+02
   7.505  0.1005E+02  0.4102E+02
   7.510  0.9065E+01  0.4106E+02
   7.515  0.7586E+01  0.4110E+02
   7.520  0.6876E+01  0.4114E+02
   7.525  0.6945E+01  0.4117E+02
   7.530  0.7025E+01  0.4121E+02
   7.535  0.7263E+01  0.4124E+02
   7.540  0.7973E+01  0.4128E+02
   7.545  0.8212E+01  0.4132E+02
   7.550  0.7497E+01  0.4136E+02
   7.555  0.7107E+01  0.4140E+02
   7.560  0.7878E+01  0.4144E+02
   7.565  0.9027E+01  0.4148E+02
   7.570  0.9517E+01  0.4153E+02
   7.575  0.8972E+01  0.4157E+02
   7.580  0.7787E+01  0.4161E+02
   7.585  0.6766E+01  0.4165E+02
   7.590  0.6178E+01  0.4168E+02
   7.595  0.5733E+01  0.4171E+02
   7.600  0.5481E+01  0.4173E+02
   7.605  0.5681E+01  0.4176E+02
   7.610  0.6109E+01  0.4179E+02
   7.615  0.6201E+01  0.4182E+02
   7.620  0.5735E+01  0.4185E+02
   7.625  0.5155E+01  0.4188E+02
   7.630  0.4900E+01  0.4190E+02
   7.635  0.4850E+01  0.4193E+02
   7.640  0.4810E+01  0.4195E+02
   7.645  0.4868E+01  0.4197E+02
   7.650  0.5052E+01  0.4200E+02
   7.655  0.5091E+01  0.4203E+02
   7.660  0.4652E+01  0.4205E+02
   7.665  0.3834E+01  0.4207E+02
   7.670  0.3169E+01  0.4208E+02
   7.675  0.3140E+01  0.4210E+02
   7.680  0.3896E+01  0.4212E+02
   7.685  0.5053E+01  0.4214E+02
   7.690  0.5885E+01  0.4217E+02
   7.695  0.5916E+01  0.4220E+02
   7.700  0.5239E+01  0.4223E+02
   7.705  0.4585E+01  0.4225E+02
   7.710  0.4778E+01  0.4228E+02
   7.715  0.5644E+01  0.4230E+02
   7.720  0.6078E+01  0.4233E+02
   7.725  0.5743E+01  0.4236E+02
   7.730  0.5488E+01  0.4239E+02
   7.735  0.5836E+01  0.4242E+02
   7.740  0.6507E+01  0.4245E+02
   7.745  0.7147E+01  0.4249E+02
   7.750  0.7734E+01  0.4253E+02
   7.755  0.8249E+01  0.4257E+02
   7.760  0.8393E+01  0.4261E+02
   7.765  0.8148E+01  0.4265E+02
   7.770  0.8022E+01  0.4269E+02
   7.775  0.8314E+01  0.4273E+02
   7.780  0.8823E+01  0.4278E+02
   7.785  0.9628E+01  0.4282E+02
   7.790  0.1094E+02  0.4288E+02
   7.795  0.1222E+02  0.4294E+02
   7.800  0.1280E+02  0.4300E+02
   7.805  0.1273E+02  0.4307E+02
   7.810  0.1230E+02  0.4313E+02
   7.815  0.1182E+02  0.4319E+02
   7.820  0.1170E+02  0.4325E+02
   7.825  0.1171E+02  0.4331E+02
   7.830  0.1152E+02  0.4336E+02
   7.835  0.1142E+02  0.4342E+02
   7.840  0.1149E+02  0.4348E+02
Could you please tell me what the situation is? I use the same k point and the same Gaussian spread. Sincere thanks.

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Thu Jan 13, 2022 9:20 pm
by hlee
Dear dhw:

I don't know about your computational details, but you can obtain the different DOSs depending on your interpolation quality.

Sincerely,

H. Lee

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Thu Jan 13, 2022 10:04 pm
by hpaudya1
Hi dhw,

Can you do a DOS calculation using QE with the mp smearing using the same smearing value from EPW? Please note that the unit of the smearing used in QE is Ry while in EPW is eV.

Best,
Hari Paudyal

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Fri Jan 14, 2022 2:37 pm
by dhw
hlee wrote: ↑Thu Jan 13, 2022 9:20 pm Dear dhw:

I don't know about your computational details, but you can obtain the different DOSs depending on your interpolation quality.

Sincerely,

H. Lee
Hi H. Lee
How do I do this interpolation? Use EPW interpolation?

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Fri Jan 14, 2022 2:40 pm
by dhw
hpaudya1 wrote: ↑Thu Jan 13, 2022 10:04 pm Hi dhw,

Can you do a DOS calculation using QE with the mp smearing using the same smearing value from EPW? Please note that the unit of the smearing used in QE is Ry while in EPW is eV.

Best,
Hari Paudyal
Hi, Hari Paudyal
I've switched units, and the two values are the same.

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Fri Jan 14, 2022 2:43 pm
by dhw
Hi, everyone
Question supplement: In the above question, my calculations use the same broadening, and the bands fitted by epW call wannier90.x are consistent. And its Fermi energy level can basically match (as mentioned above), but it is not clear why the DOS output of EPW is inconsistent.
Thanks,everyone

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Sun Jan 16, 2022 5:05 am
by hpaudya1
Hi dhw,
I've switched units, and the two values are the same.
You mean, with the same value of the smearing, the DOS with QE and EPW matched?

If not, could you please share your scf,in, nscf.in (for the dos calculation using QE) and scf.in, nscf.in, and epw.in (for the epw calculation) files?

Best,
Hari

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Sun Jan 16, 2022 7:06 am
by dhw
hpaudya1 wrote: ↑Sun Jan 16, 2022 5:05 am Hi dhw,
I've switched units, and the two values are the same.
You mean, with the same value of the smearing, the DOS with QE and EPW matched?

If not, could you please share your scf,in, nscf.in (for the dos calculation using QE) and scf.in, nscf.in, and epw.in (for the epw calculation) files?

Best,
Hari

Hello Hari:
Yes. The two values are the same.
And the inputfile as follow:

scf,in, nscf.in (for the dos calculation using QE):
SCF.IN:

Code: Select all

&CONTROL    
	calculation='scf',
	disk_io='low', 
	prefix=' ',
    pseudo_dir=' ',
	outdir='./outdir', 
	verbosity='low',
    tprnfor=.true., 
	tstress=.true.,
	forc_conv_thr=4.0d-4
    etot_conv_thr=1.0d-8
/
&SYSTEM
    !input_dft='vdw-df2-b86r',
    ibrav = 4,
    A = 
    C = 
    nat= 7, ntyp= 3,
!    assume_isolated = '2D'
    occupations = 'smearing', smearing = 'cold', degauss = 1.0d-2,
!	occupations = 'tetrahedra'
    ecutwfc = 50,
    ecutrho = 500,
    nbnd = 55
/
&ELECTRONS
    electron_maxstep = 100,
    conv_thr = 1.0d-10
    mixing_mode = 'plain',
    mixing_beta = 0.8d0,
!    diagonalization = 'cg',
/
&IONS
    ion_dynamics='bfgs',
/
&CELL
	cell_dofree='2Dxy',
/
ATOMIC_SPECIES

ATOMIC_POSITIONS (crystal)

K_POINTS {automatic}
18 18 1 0 0 0
NSCF.IN:

Code: Select all

&CONTROL    
	calculation='nscf',
	disk_io='low', 
	prefix='',
    pseudo_dir='',
	outdir='./outdir', 
	verbosity='low',
    tprnfor=.true., 
	tstress=.true.,
	forc_conv_thr=4.0d-4
    etot_conv_thr=1.0d-8
/
&SYSTEM
    !input_dft='vdw-df2-b86r',
    ibrav = 4,
    A = 
    C = 
    nat= 7, ntyp= 3,
!    assume_isolated = '2D'
    occupations = 'smearing', smearing = 'cold', degauss = 1.0d-2,
!	occupations = 'tetrahedra'
    ecutwfc = 50,
    ecutrho = 500,
    nbnd = 55
/
&ELECTRONS
    electron_maxstep = 100,
    conv_thr = 1.0d-10
    mixing_mode = 'plain',
    mixing_beta = 0.8d0,
!    diagonalization = 'cg',
/
&IONS
    ion_dynamics='bfgs',
/
&CELL
	cell_dofree='2Dxy',
/
ATOMIC_SPECIES

ATOMIC_POSITIONS (crystal)

K_POINTS {automatic}
60 60 1 0 0 0
DOS.IN:

Code: Select all

&dos
outdir='./outdir/'
prefix=' '
bz_sum='smearing' 
ngauss=0
degauss=0.000735              !gaussian broadening, Ry (not eV!)
Emin=-10.0                    !(eV)
Emax=10.0                     !(eV)
DeltaE=0.005                  !(eV)
fildos='DOS.dat'
/
The scf.in, nscf.in, and epw.in (for the epw calculation) files:
SCF.IN:

Code: Select all

&CONTROL    
	calculation='scf',
	disk_io='low', 
	prefix=' ',
    pseudo_dir=' ',
	outdir='./outdir', 
	verbosity='low',
    tprnfor=.true., 
	tstress=.true.,
	forc_conv_thr=4.0d-4
    etot_conv_thr=1.0d-8
/
&SYSTEM
    !input_dft='vdw-df2-b86r',
    ibrav = 4,
    A = 
    C = 
    nat= 7, ntyp= 3,
!    assume_isolated = '2D'
    occupations = 'smearing', smearing = 'cold', degauss = 1.0d-2,
!	occupations = 'tetrahedra'
    ecutwfc = 50,
    ecutrho = 500,
    nbnd = 55
/
&ELECTRONS
    electron_maxstep = 100,
    conv_thr = 1.0d-14
    mixing_mode = 'plain',
    mixing_beta = 0.8d0,
!    diagonalization = 'cg',
/
&IONS
    ion_dynamics='bfgs',
/
&CELL
	cell_dofree='2Dxy',
/
ATOMIC_SPECIES

ATOMIC_POSITIONS (crystal)

K_POINTS {automatic}
18 18 1 0 0 0
NSCF.IN:

Code: Select all

&CONTROL
    calculation='nscf',
	disk_io='low', 
	prefix=' ',
    pseudo_dir=' ',
	outdir='./outdir', 
	verbosity='low',
    tprnfor=.true., 
	tstress=.true.,
	forc_conv_thr=4.0d-4
    etot_conv_thr=1.0d-8
/
&SYSTEM
    !input_dft='vdw-df2-b86r',
    ibrav = 4,
    A =  
    C =  
    nat= 7, ntyp= 3,
!    assume_isolated = '2D'
    occupations = 'smearing', smearing = 'cold', degauss = 1.0d-2,
!	occupations = 'tetrahedra'
    ecutwfc = 50,
    ecutrho = 500,
    nbnd = 55
/
&ELECTRONS
    electron_maxstep = 100,
    conv_thr = 1.0d-10
    mixing_mode = 'plain',
    mixing_beta = 0.8d0,
!    diagonalization = 'cg',
/
&IONS
    ion_dynamics='bfgs',
/
&CELL
	cell_dofree='2Dxy',
/
ATOMIC_SPECIES
 
ATOMIC_POSITIONS (crystal)
 
K_POINTS crystal
144
  0.00000000  0.00000000  0.00000000  6.944444e-03
  0.00000000  0.08333333  0.00000000  6.944444e-03
  0.00000000  0.16666667  0.00000000  6.944444e-03
  0.00000000  0.25000000  0.00000000  6.944444e-03
  0.00000000  0.33333333  0.00000000  6.944444e-03
  0.00000000  0.41666667  0.00000000  6.944444e-03
  0.00000000  0.50000000  0.00000000  6.944444e-03
  0.00000000  0.58333333  0.00000000  6.944444e-03
--More--(19%)
EPW.IN:

Code: Select all

&inputepw
  prefix      =  ''
!  amass(1)    = ,
!  amass(2)    = ,
  outdir      = './outdir/'
  ep_coupling = .true.
  elph        = .true.
  kmaps       = .false.
  epwwrite = .true.
  wannierize  = .true. 
!  num_iter    = 0
  dis_froz_min= 3.1138
  dis_froz_max= 8.1138
  proj(1) = ''
!  proj(2) = ''
!  proj(3) = ''
  wdata(1) = 'Begin Kpoint_Path'
  wdata(2) = 'G 0.00 0.00 0.00   M 0.00 0.50 0.00'
  wdata(3) = 'M 0.00 0.50 0.00   K 0.333 0.333 0.00'
  wdata(4) = 'K 0.333 0.333 0.0  G 0.00 0.00 0.00'
  wdata(5) = 'End Kpoint_Path'
  wdata(6) = 'bands_plot = .true.'
  wdata(7) = 'bands_num_points = 55'
  wdata(8) = 'guiding_centres = .true.'
  wdata(9) = 'dis_num_iter = 5000'
  bands_skipped = 'exclude_bands = 1:23'
 
  system_2d=.true.
  etf_mem     =  1 
  nbndsub     =  24,
  iverbosity  = 2
  eps_acustic = 2.0    ! Lowest boundary for the phonon frequency 
  ephwrite    = .false. ! Writes .ephmat files used when Eliasberg = .true.
  fsthick     = 0.32  ! eV
  degaussw    = 0.01 ! eV
  nsmear      = 1
  nqsmear     = 1
  delta_smear = 0.01 ! eV
  degaussq     = 0.5 ! meV
  nqstep       = 500
!  efermi_read = .true.
!  fermi_energy =  6.1639
 ! eliashberg  = .true.
 ! laniso = .true.
 ! limag = .true.
 ! lpade = .true.
  conv_thr_iaxis = 1.0d-4
  max_memlt = 3.0d0
!  asr_typ = 'crystal'
  delta_approx = .true.,
!  elecselfen = .true.,
  phonselfen = .true.,
  a2f = .true. ,
  wscut = 1.0   ! eV   Upper limit over frequency integration/summation in the Elisashberg eq
 ! nstemp   = 12     ! Nr. of temps
 ! temps    = 2.00 13.00 ! K  provide list of temperetures OR (nstemp and temps = tempsmin  tempsmax for even space mode)
  nsiter   = 500
  muc     = 0.20876
  dvscf_dir   = '../../phonon/save'
 
  nk1         = 12
  nk2         = 12
  nk3         = 1
  nq1         = 6
  nq2         = 6
  nq3         = 1

!  mp_mesh_k = .true.
  nkf1 = 60
  nkf2 = 60
  nkf3 = 1
  nqf1 = 60
  nqf2 = 60
  nqf3 = 1
 /
The above are the input files for my two calculations. Thank you.

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Wed Jan 19, 2022 5:57 pm
by hlee
Dear dhw:
How do I do this interpolation? Use EPW interpolation?
You compared the DOS from nscf calculations on a 60x60x1 k grids with that from the energies "interpolated" on the same grid using EPW.
In this case, (as I said in my previous post) depending on the Wannier interpolation quality, two DOSs can be different.

Another point is that in your dos.x calculation, you used Simple Gaussian (default, ngauss=0), but in your EPW calculation, you used ngauss=1 (default in EPW, Methfessel-Paxton of order 1) for the evaluation of DOS.

Sincerely,

H. Lee

Re: Why is the density of states at Fermi level output by EPW inconsistent with that calculated by dos.x?

Posted: Wed Feb 23, 2022 8:16 am
by hawrebelo
I agree with the third comment







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