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2D WSe2 e-p coupling

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2D WSe2 e-p coupling

Posted: Sun Jul 05, 2020 4:37 pm
by weihua-xiao
Dear all
Recently, I plan to calculate phonon linewidth of WSe2 , but it always reporting errors.
following is my input file,how should I modify it .

scf.in

Code: Select all

 &control
  calculation = 'scf'
  prefix = 'wse2'
  restart_mode = 'from_scratch'
  pseudo_dir = '../pp'
  outdir = './'
  forc_conv_thr = 1.0d-6
 /
 &system
  ibrav = 0
  nat = 3 , ntyp = 2
  nbnd = 9
  occupations = 'smearing', smearing = 'mp', degauss = 0.02
  ecutwfc = 60, ecutrho = 480
 /
  &electrons
  conv_thr = 1.0d-7
!  diagonalization = 'cg'
 /
! &ions
!
! /
! &cell
!  press_conv_thr=0.1
! /
ATOMIC_SPECIES
  Se 34.00  Se.PWM.PBE.UPF
  W  74.00  W.PWM.PBE.UPF
CELL_PARAMETERS (angstrom)
   1.656684103  -2.869461039   0.000000000
   1.656684103   2.869461039   0.000000000
  -0.000000000  -0.000000000  30.007555577
ATOMIC_POSITIONS (crystal)
Se            0.3333333333        0.6666666667        0.4441259530
Se            0.3333333333        0.6666666667        0.5558740470
W             0.6666666667        0.3333333333        0.5000000000
K_POINTS {automatic}
19 19 1 0 0 0
ph.in

Code: Select all

--
&inputph
  prefix = 'wse2'
  epsil = .false.
  ldisp = .true.
  nq1 = 7, nq2 = 7, nq3 = 1
  fildyn = 'wse2.dyn'
  fildvscf = 'dvscf'
  tr2_ph = 1.0d-12
/
nscf.in

Code: Select all

 &control
  calculation = 'nscf'
  prefix = 'wse2'
  restart_mode = 'from_scratch'
  pseudo_dir = '../pp'
  outdir = './'
 /
 &system
  ibrav = 0
  nat = 3 , ntyp = 2
  nbnd = 9
  occupations = 'smearing', smearing = 'mp', degauss = 0.02
  ecutwfc = 60, ecutrho = 480
 /
  &electrons
  conv_thr = 1.0d-7
  diagonalization = 'david'
  mixing_beta     =  0.7
 /
! &ions
!
! /
! &cell
!  press_conv_thr=0.1
! /
ATOMIC_SPECIES
  Se 34.00  Se.PWM.PBE.UPF 
  W  74.00  W.PWM.PBE.UPF
CELL_PARAMETERS (angstrom)
   1.656684103  -2.869461039   0.000000000
   1.656684103   2.869461039   0.000000000
  -0.000000000  -0.000000000  30.007555577
ATOMIC_POSITIONS (crystal)
Se            0.3333333333        0.6666666667        0.4441259530
Se            0.3333333333        0.6666666667        0.5558740470
W             0.6666666667        0.3333333333        0.5000000000
K_POINTS crystal
49
  0.00000000  0.00000000  0.00000000  2.040816e-02
  0.00000000  0.14285714  0.00000000  2.040816e-02
  0.00000000  0.28571429  0.00000000  2.040816e-02
  0.00000000  0.42857143  0.00000000  2.040816e-02
  0.00000000  0.57142857  0.00000000  2.040816e-02
  0.00000000  0.71428571  0.00000000  2.040816e-02
  0.00000000  0.85714286  0.00000000  2.040816e-02
  0.14285714  0.00000000  0.00000000  2.040816e-02
  0.14285714  0.14285714  0.00000000  2.040816e-02
  0.14285714  0.28571429  0.00000000  2.040816e-02
  0.14285714  0.42857143  0.00000000  2.040816e-02
  0.14285714  0.57142857  0.00000000  2.040816e-02
  0.14285714  0.71428571  0.00000000  2.040816e-02
  0.14285714  0.85714286  0.00000000  2.040816e-02
  0.28571429  0.00000000  0.00000000  2.040816e-02
  0.28571429  0.14285714  0.00000000  2.040816e-02
  0.28571429  0.28571429  0.00000000  2.040816e-02
  0.28571429  0.42857143  0.00000000  2.040816e-02
  0.28571429  0.57142857  0.00000000  2.040816e-02
  0.28571429  0.71428571  0.00000000  2.040816e-02
  0.28571429  0.85714286  0.00000000  2.040816e-02
  0.42857143  0.00000000  0.00000000  2.040816e-02
  0.42857143  0.14285714  0.00000000  2.040816e-02
  0.42857143  0.28571429  0.00000000  2.040816e-02
  0.42857143  0.42857143  0.00000000  2.040816e-02
  0.42857143  0.57142857  0.00000000  2.040816e-02
  0.42857143  0.71428571  0.00000000  2.040816e-02
  0.42857143  0.85714286  0.00000000  2.040816e-02
  0.57142857  0.00000000  0.00000000  2.040816e-02
  0.57142857  0.14285714  0.00000000  2.040816e-02
  0.57142857  0.28571429  0.00000000  2.040816e-02
  0.57142857  0.42857143  0.00000000  2.040816e-02
  0.57142857  0.57142857  0.00000000  2.040816e-02
  0.57142857  0.71428571  0.00000000  2.040816e-02
  0.57142857  0.85714286  0.00000000  2.040816e-02
  0.71428571  0.00000000  0.00000000  2.040816e-02
  0.71428571  0.14285714  0.00000000  2.040816e-02
  0.71428571  0.28571429  0.00000000  2.040816e-02
  0.71428571  0.42857143  0.00000000  2.040816e-02
  0.71428571  0.57142857  0.00000000  2.040816e-02
  0.71428571  0.71428571  0.00000000  2.040816e-02
  0.71428571  0.85714286  0.00000000  2.040816e-02
  0.85714286  0.00000000  0.00000000  2.040816e-02
  0.85714286  0.14285714  0.00000000  2.040816e-02
  0.85714286  0.28571429  0.00000000  2.040816e-02
  0.85714286  0.42857143  0.00000000  2.040816e-02
  0.85714286  0.57142857  0.00000000  2.040816e-02
  0.85714286  0.71428571  0.00000000  2.040816e-02
  0.85714286  0.85714286  0.00000000  2.040816e-02
epw.in

Code: Select all

--
&inputepw
  prefix      = 'wse2'
  amass(1)    = 34
  amass(2)    = 74
  outdir      = './'

  iverbosity  = 0

  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.

  epwwrite    = .true.
  epwread     = .false.

  nbndsub     =  9
  nbndskip    =  0

  wannierize  = .true.
  num_iter    = 300
  iprint      = 2
  dis_win_max = 12
  dis_froz_max= 7
  proj(1)     = 'Se:p'
  proj(2)     = 'w:d'

  elecselfen  = .false.
  phonselfen  = .true.
  a2f         = .false.


! fsthick     = 0.1286 ! eV
  eptemp      = 300 ! K (same as PRB 76, 165108)
  degaussw    = 0.1 ! eV

!  mp_mesh_k = .false.
  dvscf_dir   = '../phonons/save'
  filukk      = './wse2.ukk'
  filqf       = 'meshes/k.dat'
  nkf1        = 35
  nkf2        = 35
  nkf3        = 1

  nk1         = 7
  nk2         = 7
  nk3         = 1

  nq1         = 7
  nq2         = 7
  nq3         = 1
 /
      8 cartesian
   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.142857142876271E+00   0.824786098805497E-01   0.000000000000000E+00
   0.285714285752542E+00   0.164957219761099E+00   0.000000000000000E+00
   0.428571428628813E+00   0.247435829641649E+00   0.000000000000000E+00
   0.285714285752542E+00   0.000000000000000E+00   0.000000000000000E+00
   0.428571428628813E+00   0.824786098805497E-01   0.000000000000000E+00
   0.571428571505084E+00   0.164957219761099E+00   0.000000000000000E+00
   0.571428571505084E+00   0.000000000000000E+00   0.000000000000000E+00

Re: 2D WSe2 e-p coupling

Posted: Tue Jul 07, 2020 10:13 pm
by hlee
Dear weihua-xiao:

Could you provide the EPW output and let me know which version of EPW you are using so that we can reproduce your error?

Sincerely,

H. Lee

Re: 2D WSe2 e-p coupling

Posted: Wed Jul 08, 2020 7:37 am
by weihua-xiao
Dear H. Lee
I made a mistake in the atomic mass and made a modification, but error is the same. The new input file is below.
epw.in

Code: Select all

--
&inputepw
  prefix = 'wse2'
  amass(1) = 78.96
  amass(2) = 183.84
  outdir = './'

  iverbosity = 0

  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.

  epwwrite    = .true.
  epwread     = .false.

  nbndsub     =  9
  nbndskip    =  0

  wannierize  = .true.
  num_iter    = 300
  iprint = 2
  dis_win_max = -2
  dis_froz_max= -1
  proj(1) = 'Se:p'
  proj(2) = 'W:p'

  elecselfen  = .false.
  phonselfen  = .true.
  a2f         = .false.

!  fsthick     = 1.36056981 ! eV
  eptemp      = 300 ! K (same as PRB 76, 165108)
  degaussw    = 0.1 ! eV

  dvscf_dir   = '../phonons/save'
  filukk      = './diam.ukk'
  filqf       = 'meshes/path.dat'
  nkf1        = 64
  nkf2        = 64
  nkf3        = 1

  nk1         = 8
  nk2         = 8
  nk3         = 1

  nq1         = 8
  nq2         = 8
  nq3         = 1
 /
      10 cartesian
   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.124999999996562E+00   0.721687836493684E-01   0.000000000000000E+00
   0.249999999993124E+00   0.144337567298737E+00   0.000000000000000E+00
   0.374999999989685E+00   0.216506350948105E+00   0.000000000000000E+00
  -0.499999999986247E+00  -0.288675134597474E+00   0.000000000000000E+00
   0.249999999993124E+00   0.000000000000000E+00   0.000000000000000E+00
   0.374999999989685E+00   0.721687836493684E-01   0.000000000000000E+00
   0.499999999986247E+00   0.144337567298737E+00   0.000000000000000E+00
   0.499999999986247E+00   0.000000000000000E+00   0.000000000000000E+00
   0.624999999982809E+00   0.721687836493684E-01   0.000000000000000E+00
final part of epw.out

Code: Select all

     ===================================================================
     irreducible q point #   10
     ===================================================================

     Symmetries of small group of q:  2

     Number of q in the star =    6
     List of q in the star:
          1   0.625000000   0.072168784   0.000000000
          2   0.375000000   0.505181486   0.000000000
          3   0.250000000  -0.577350269   0.000000000
          4  -0.625000000   0.072168784   0.000000000
          5  -0.375000000   0.505181486   0.000000000
          6  -0.250000000  -0.577350269   0.000000000

        q(   59 ) = (   0.6250000   0.0721688   0.0000000 )
        q(   60 ) = (   0.3750000   0.5051815   0.0000000 )
        q(   61 ) = (   0.2500000  -0.5773503   0.0000000 )
        q(   62 ) = (  -0.6250000   0.0721688   0.0000000 )
        q(   63 ) = (  -0.3750000   0.5051815   0.0000000 )
        q(   64 ) = (  -0.2500000  -0.5773503   0.0000000 )

     Writing epmatq on .epb files


     The .epb files have been correctly written


     Band disentanglement is used: nbndsub =    9
     Use zone-centred Wigner-Seitz cells
     Number of WS vectors for electrons       73
     Number of WS vectors for phonons       73
     Number of WS vectors for electron-phonon       73
     Maximum number of cores for efficient parallelization      657
     Results may improve by using use_ws == .TRUE.
At line 747 of file bloch2wan.f90 (unit = 211, file = 'wse2.bvec')
Fortran runtime error: End of file
I had check bloch2wan.f90, Still don't know where is the problem

Re: 2D WSe2 e-p coupling

Posted: Wed Jul 08, 2020 7:41 am
by weihua-xiao
wse2.bvec is empty file.

Re: 2D WSe2 e-p coupling

Posted: Wed Jul 08, 2020 7:49 am
by weihua-xiao
the version of EPW is v5.2

Re: 2D WSe2 e-p coupling

Posted: Wed Jul 08, 2020 1:00 pm
by hlee
Dear weihua-xiao:

*.bvec file should not be empty if vme=.true. (I guess it is in default in your case).
Could you confirm that there is a line of "write_bvec = .true." in *.win file in your directory?

If there is a line of "write_bvec = .true." in your *.win file, please check whether there are some error or warning messages in your *.wout file.

Sincerely,

H. Lee

Re: 2D WSe2 e-p coupling

Posted: Wed Jul 08, 2020 4:06 pm
by weihua-xiao
Dear H. Lee:

The keyword of write_bvec is true in wse2.win

final part of wse2.wout

Code: Select all

 Delta: O_D= -0.3215106E-01 O_OD=  0.1539013E-02 O_TOT= -0.3061205E-01 <-- DLTA
 ------------------------------------------------------------------------------
 Cycle:    300
  WF centre and spread    1  (  1.796369,  1.209797, 10.194040 )   105.10010180
  WF centre and spread    2  (  2.279325,  1.355601, 13.296494 )    44.72294652
  WF centre and spread    3  (  1.516851,  0.189772,  9.833387 )   123.80115430
  WF centre and spread    4  (  1.990567,  1.555686,-10.558789 )   109.31153290
  WF centre and spread    5  (  1.968784,  1.670402,-11.467912 )    90.45870686
  WF centre and spread    6  (  1.525057, -0.647574,-10.343672 )   117.09788398
  WF centre and spread    7  (  1.090706,  0.480840, -2.645954 )   196.31945789
  WF centre and spread    8  (  1.880277, -0.009673, -3.312301 )   199.34481824
  WF centre and spread    9  (  1.468389,  0.431259, -2.973296 )   190.07538977
  Sum of centres and spreads ( 15.516326,  6.236110, -7.978002 )  1176.23199226

    300    -0.813E-01     5.7441395259     1176.2319922626       3.59  <-- CONV
        O_D=   1067.6878200 O_OD=     77.5165819 O_TOT=   1176.2319923 <-- SPRD
 Delta: O_D= -0.8583979E-01 O_OD=  0.4571851E-02 O_TOT= -0.8126794E-01 <-- DLTA
 ------------------------------------------------------------------------------

 Writing checkpoint file wse2.chk... done

 Final State
  WF centre and spread    1  (  1.796369,  1.209797, 10.194040 )   105.10010180
  WF centre and spread    2  (  2.279325,  1.355601, 13.296494 )    44.72294652
  WF centre and spread    3  (  1.516851,  0.189772,  9.833387 )   123.80115430
  WF centre and spread    4  (  1.990567,  1.555686,-10.558789 )   109.31153290
  WF centre and spread    5  (  1.968784,  1.670402,-11.467912 )    90.45870686
  WF centre and spread    6  (  1.525057, -0.647574,-10.343672 )   117.09788398
  WF centre and spread    7  (  1.090706,  0.480840, -2.645954 )   196.31945789
  WF centre and spread    8  (  1.880277, -0.009673, -3.312301 )   199.34481824
  WF centre and spread    9  (  1.468389,  0.431259, -2.973296 )   190.07538977
  Sum of centres and spreads ( 15.516326,  6.236110, -7.978002 )  1176.23199226

         Spreads (Ang^2)       Omega I      =    31.027590419
        ================       Omega D      =  1067.687819979
                               Omega OD     =    77.516581865
    Final Spread (Ang^2)       Omega Total  =  1176.231992263
 ------------------------------------------------------------------------------

 Writing checkpoint file wse2.chk... done

 Time for wannierise            2.970 (sec)
 Total Execution Time           3.788 (sec)

 *===========================================================================*
 |                             TIMING INFORMATION                            |
 *===========================================================================*
 |    Tag                                                Ncalls      Time (s)|
 |---------------------------------------------------------------------------|
 |kmesh: get                                        :         2         0.366|
 |kmesh: write                                      :         1         0.001|
 |overlap: allocate                                 :         1         0.000|
 |dis: main                                         :         1         0.634|
 |wann: main                                        :         1         2.968|
 *---------------------------------------------------------------------------*

 All done: wannier90 exiting
"Sum of centres and spreads" is seem abnormal. the value of spreads are small in the result from examples of EPW.

Sincerely,

weihua-xiao

Re: 2D WSe2 e-p coupling

Posted: Wed Jul 08, 2020 6:13 pm
by hlee
Dear weihua-xiao:
The keyword of write_bvec is true in wse2.win
Very strage. If write_bvec is true, Wannier90 should generate *.bvec file. In your case, *.bvec file should contain the information (check the page of http://www.wannier.org/ford/proc/plot_bvec.html); if not so, you encounter the error.
"Sum of centres and spreads" is seem abnormal. the value of spreads are small in the result from examples of EPW.
This is not directly related to the error you encountered, but this is surely another problem. You should try to change the input values relevant for Wannier90, for instance, projections and window values.

Sincerely,

H. Lee

Re: 2D WSe2 e-p coupling

Posted: Mon Jul 13, 2020 2:31 pm
by hlee
Dear weihua-xiao:

Could you try to use vme=.false. in your input (currently, in epw, vme=.true. in default)?

You encountered the error related to the velocity matrix element (vme), but vme is used in transport module and adaptive smearing (triggered by degaussw=0). It seems that both of them don't apply to your case.

So I would suggest you to try vme=.false. in your epw.in .

Sincerely,

H. Lee

Re: 2D WSe2 e-p coupling

Posted: Thu Oct 29, 2020 1:52 am
by fanchem
weihua-xiao wrote: ↑Wed Jul 08, 2020 4:06 pm Dear H. Lee:

The keyword of write_bvec is true in wse2.win

final part of wse2.wout

Code: Select all

 Delta: O_D= -0.3215106E-01 O_OD=  0.1539013E-02 O_TOT= -0.3061205E-01 <-- DLTA
 ------------------------------------------------------------------------------
 Cycle:    300
  WF centre and spread    1  (  1.796369,  1.209797, 10.194040 )   105.10010180
  WF centre and spread    2  (  2.279325,  1.355601, 13.296494 )    44.72294652
  WF centre and spread    3  (  1.516851,  0.189772,  9.833387 )   123.80115430
  WF centre and spread    4  (  1.990567,  1.555686,-10.558789 )   109.31153290
  WF centre and spread    5  (  1.968784,  1.670402,-11.467912 )    90.45870686
  WF centre and spread    6  (  1.525057, -0.647574,-10.343672 )   117.09788398
  WF centre and spread    7  (  1.090706,  0.480840, -2.645954 )   196.31945789
  WF centre and spread    8  (  1.880277, -0.009673, -3.312301 )   199.34481824
  WF centre and spread    9  (  1.468389,  0.431259, -2.973296 )   190.07538977
  Sum of centres and spreads ( 15.516326,  6.236110, -7.978002 )  1176.23199226

    300    -0.813E-01     5.7441395259     1176.2319922626       3.59  <-- CONV
        O_D=   1067.6878200 O_OD=     77.5165819 O_TOT=   1176.2319923 <-- SPRD
 Delta: O_D= -0.8583979E-01 O_OD=  0.4571851E-02 O_TOT= -0.8126794E-01 <-- DLTA
 ------------------------------------------------------------------------------

 Writing checkpoint file wse2.chk... done

 Final State
  WF centre and spread    1  (  1.796369,  1.209797, 10.194040 )   105.10010180
  WF centre and spread    2  (  2.279325,  1.355601, 13.296494 )    44.72294652
  WF centre and spread    3  (  1.516851,  0.189772,  9.833387 )   123.80115430
  WF centre and spread    4  (  1.990567,  1.555686,-10.558789 )   109.31153290
  WF centre and spread    5  (  1.968784,  1.670402,-11.467912 )    90.45870686
  WF centre and spread    6  (  1.525057, -0.647574,-10.343672 )   117.09788398
  WF centre and spread    7  (  1.090706,  0.480840, -2.645954 )   196.31945789
  WF centre and spread    8  (  1.880277, -0.009673, -3.312301 )   199.34481824
  WF centre and spread    9  (  1.468389,  0.431259, -2.973296 )   190.07538977
  Sum of centres and spreads ( 15.516326,  6.236110, -7.978002 )  1176.23199226

         Spreads (Ang^2)       Omega I      =    31.027590419
        ================       Omega D      =  1067.687819979
                               Omega OD     =    77.516581865
    Final Spread (Ang^2)       Omega Total  =  1176.231992263
 ------------------------------------------------------------------------------

 Writing checkpoint file wse2.chk... done

 Time for wannierise            2.970 (sec)
 Total Execution Time           3.788 (sec)

 *===========================================================================*
 |                             TIMING INFORMATION                            |
 *===========================================================================*
 |    Tag                                                Ncalls      Time (s)|
 |---------------------------------------------------------------------------|
 |kmesh: get                                        :         2         0.366|
 |kmesh: write                                      :         1         0.001|
 |overlap: allocate                                 :         1         0.000|
 |dis: main                                         :         1         0.634|
 |wann: main                                        :         1         2.968|
 *---------------------------------------------------------------------------*

 All done: wannier90 exiting
"Sum of centres and spreads" is seem abnormal. the value of spreads are small in the result from examples of EPW.

Sincerely,

weihua-xiao
Dear Xiaohua,

I noticed large spread in your wannier process. I am wondering is the quality of wannier function OK for the el-ph calculations afterward.

Thanks,
Fanchem
All times are UTC
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