Error in routine efermig (1): internal error, cannot bracket Ef

[yq_zhao]

Dear Developers,
I tried to use EPW 5.5 to calculate the superconducting properties and met a running error with the information,
Could you please tell me how to fix this problem? Thank you!

Code: Select all

     Bloch2wane:         72 /         72
 
     Bloch2wanp:          1 /          5
     Bloch2wanp:          2 /          5
     Bloch2wanp:          3 /          5
     Bloch2wanp:          4 /          5
     Bloch2wanp:          5 /          5

     Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

     ===================================================================
     Memory usage:  VmHWM =       191Mb
                   VmPeak =       656Mb
     ===================================================================
     
     Using uniform q-mesh:   30  30  10
     Size of q point mesh for interpolation:       9000
     Using uniform MP k-mesh:   60  60  20
     Size of k point mesh for interpolation:      13882
     Max number of k points per pool:              496

     Fermi energy coarse grid =   9.951128 eV


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine efermig (1):
     internal error, cannot bracket Ef
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

scf.in in epw file

Code: Select all

&CONTROL
	calculation='scf',
	outdir='results',
	prefix='PbTaSe2',
	pseudo_dir='../../',
	verbosity='high',
	forc_conv_thr=3.88938e-5,
/
&SYSTEM
	ibrav=0,
	nat=4,
	ntyp=3,
	ecutwfc=40,
	ecutrho=400,
	input_dft='pbe',
	occupations='smearing',
	smearing='methfessel-paxton',
	degauss=0.02,
/
&ELECTRONS
	diagonalization='david',
	conv_thr=1.D-6,
	mixing_mode='plain',
	mixing_beta=0.7D0,
	electron_maxstep=200
/
&IONS
	ion_dynamics='bfgs'
/
&CELL
/

ATOMIC_SPECIES
        Ta 180.9479 Ta.SG15.PBE.UPF
        Pb 207.2 Pb-d.SG15.PBE.UPF
        Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS {angstrom}
	3.468552689	0.00000000	0.00000000
       -1.734276354	3.00385474	0.00000000
	0.00000000	0.00000000	9.495165302
ATOMIC_POSITIONS {angstrom}
Ta  0             0             4.7475826511
Pb  1.7342763894  1.0012849433  -0
Se  1.7342763894  1.0012849433  3.0899433227
Se  1.7342763894  1.0012849433  6.4052222501
K_POINTS {automatic}
18 18 8 0 0 0

nscf.in in epw file

Code: Select all

&CONTROL
	calculation='nscf',
	outdir='results',
	prefix='PbTaSe2',
	pseudo_dir='../../',
	verbosity='high',
	forc_conv_thr=3.88938e-5,
/
&SYSTEM
	ibrav=0,
	nat=4,
	ntyp=3,
        nbnd=34,
	ecutwfc=40,
	ecutrho=400,
	input_dft='pbe',
	occupations='smearing',
	smearing='methfessel-paxton',
	degauss=0.02,
/
&ELECTRONS
	diagonalization='david',
	conv_thr=1.D-6,
	mixing_mode='plain',
	mixing_beta=0.7D0,
	electron_maxstep=200
/
&IONS
	ion_dynamics='bfgs'
/
&CELL
/

ATOMIC_SPECIES
        Ta 180.9479 Ta.SG15.PBE.UPF
        Pb 207.2 Pb-d.SG15.PBE.UPF
        Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS {angstrom}
	3.468552689	0.00000000	0.00000000
       -1.734276354	3.00385474	0.00000000
	0.00000000	0.00000000	9.495165302
ATOMIC_POSITIONS {angstrom}
Ta  0             0             4.7475826511
Pb  1.7342763894  1.0012849433  -0
Se  1.7342763894  1.0012849433  3.0899433227
Se  1.7342763894  1.0012849433  6.4052222501
K_POINTS {crystal}
72
  0.00000000  0.00000000  0.00000000  1.388889e-02
  0.00000000  0.00000000  0.50000000  1.388889e-02
  0.00000000  0.16666667  0.00000000  1.388889e-02
  0.00000000  0.16666667  0.50000000  1.388889e-02
  0.00000000  0.33333333  0.00000000  1.388889e-02
  0.00000000  0.33333333  0.50000000  1.388889e-02
  0.00000000  0.50000000  0.00000000  1.388889e-02
  0.00000000  0.50000000  0.50000000  1.388889e-02
  0.00000000  0.66666667  0.00000000  1.388889e-02
  0.00000000  0.66666667  0.50000000  1.388889e-02
  0.00000000  0.83333333  0.00000000  1.388889e-02
  0.00000000  0.83333333  0.50000000  1.388889e-02
  0.16666667  0.00000000  0.00000000  1.388889e-02
  0.16666667  0.00000000  0.50000000  1.388889e-02
  0.16666667  0.16666667  0.00000000  1.388889e-02
  0.16666667  0.16666667  0.50000000  1.388889e-02
  0.16666667  0.33333333  0.00000000  1.388889e-02
  0.16666667  0.33333333  0.50000000  1.388889e-02
  0.16666667  0.50000000  0.00000000  1.388889e-02
  0.16666667  0.50000000  0.50000000  1.388889e-02
  0.16666667  0.66666667  0.00000000  1.388889e-02
  0.16666667  0.66666667  0.50000000  1.388889e-02
  0.16666667  0.83333333  0.00000000  1.388889e-02
  0.16666667  0.83333333  0.50000000  1.388889e-02
  0.33333333  0.00000000  0.00000000  1.388889e-02
  0.33333333  0.00000000  0.50000000  1.388889e-02
  0.33333333  0.16666667  0.00000000  1.388889e-02
  0.33333333  0.16666667  0.50000000  1.388889e-02
  0.33333333  0.33333333  0.00000000  1.388889e-02
  0.33333333  0.33333333  0.50000000  1.388889e-02
  0.33333333  0.50000000  0.00000000  1.388889e-02
  0.33333333  0.50000000  0.50000000  1.388889e-02
  0.33333333  0.66666667  0.00000000  1.388889e-02
  0.33333333  0.66666667  0.50000000  1.388889e-02
  0.33333333  0.83333333  0.00000000  1.388889e-02
  0.33333333  0.83333333  0.50000000  1.388889e-02
  0.50000000  0.00000000  0.00000000  1.388889e-02
  0.50000000  0.00000000  0.50000000  1.388889e-02
  0.50000000  0.16666667  0.00000000  1.388889e-02
  0.50000000  0.16666667  0.50000000  1.388889e-02
  0.50000000  0.33333333  0.00000000  1.388889e-02
  0.50000000  0.33333333  0.50000000  1.388889e-02
  0.50000000  0.50000000  0.00000000  1.388889e-02
  0.50000000  0.50000000  0.50000000  1.388889e-02
  0.50000000  0.66666667  0.00000000  1.388889e-02
  0.50000000  0.66666667  0.50000000  1.388889e-02
  0.50000000  0.83333333  0.00000000  1.388889e-02
  0.50000000  0.83333333  0.50000000  1.388889e-02
  0.66666667  0.00000000  0.00000000  1.388889e-02
  0.66666667  0.00000000  0.50000000  1.388889e-02
  0.66666667  0.16666667  0.00000000  1.388889e-02
  0.66666667  0.16666667  0.50000000  1.388889e-02
  0.66666667  0.33333333  0.00000000  1.388889e-02
  0.66666667  0.33333333  0.50000000  1.388889e-02
  0.66666667  0.50000000  0.00000000  1.388889e-02
  0.66666667  0.50000000  0.50000000  1.388889e-02
  0.66666667  0.66666667  0.00000000  1.388889e-02
  0.66666667  0.66666667  0.50000000  1.388889e-02
  0.66666667  0.83333333  0.00000000  1.388889e-02
  0.66666667  0.83333333  0.50000000  1.388889e-02
  0.83333333  0.00000000  0.00000000  1.388889e-02
  0.83333333  0.00000000  0.50000000  1.388889e-02
  0.83333333  0.16666667  0.00000000  1.388889e-02
  0.83333333  0.16666667  0.50000000  1.388889e-02
  0.83333333  0.33333333  0.00000000  1.388889e-02
  0.83333333  0.33333333  0.50000000  1.388889e-02
  0.83333333  0.50000000  0.00000000  1.388889e-02
  0.83333333  0.50000000  0.50000000  1.388889e-02
  0.83333333  0.66666667  0.00000000  1.388889e-02
  0.83333333  0.66666667  0.50000000  1.388889e-02
  0.83333333  0.83333333  0.00000000  1.388889e-02
  0.83333333  0.83333333  0.50000000  1.388889e-02

epw.in in epw. file

Code: Select all

--
&inputepw
  prefix      = 'PbTaSe2',
  amass(1)    = 180.9479
  amass(2)    = 207.2
  amass(3)    = 78.96
  outdir      = 'results'

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

  epwwrite = .true.
  epwread  = .false.

  etf_mem     =  1 

  nbndsub     =  14,

  wannierize  = .true.
  num_iter    = 500
  dis_froz_max= 12.8
  dis_froz_min= 7.8
  proj(1)     = 'Se:p'
  proj(2)     = 'Pb:p'
  proj(3)     = 'Ta:d'

  iverbosity  = 2

  eps_acustic = 2.0    ! Lowest boundary for the phonon frequency 
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.

  fsthick     = 0.4  ! eV
  degaussw    = 0.10 ! eV
  nsmear      = 1
  delta_smear = 0.04 ! eV

  degaussq     = 0.5 ! meV
  nqstep       = 500

  eliashberg  = .true.

  laniso = .true.
  limag = .true.
  lpade = .true.

  conv_thr_iaxis = 1.0d-4

  wscut = 1.0   ! eV   Upper limit over frequency integration/summation in the Elisashberg eq

  nstemp   = 1     ! Nr. of temps
  temps    = 0.3 ! K  provide list of temperetures OR (nstemp and temps = tempsmin  tempsmax for even space mode)

  nsiter   = 500

  muc     = 0.16

  dvscf_dir   = '../phonon/save'
  
  nk1         = 6
  nk2         = 6
  nk3         = 2

  nq1         = 6
  nq2         = 6
  nq3         = 2

  mp_mesh_k = .true.
  nkf1 = 60
  nkf2 = 60
  nkf3 = 20

  nqf1 = 30
  nqf2 = 30
  nqf3 = 10
 /

However, this error I have also seen discussed in some queries. But I am unable to understand the solution.
Kindly tell me the solution.

Thank You

yq_zhao

[hlee]

Dear yq_zhao:

I think your error tells us that there are some problems with Wannierization.
Could you show us the full outputs of *.wout and epw.out?

Sincerely,

H. Lee

[yq_zhao]

Dear H.Lee

thanks for your repeat

Code: Select all

                                                                                      
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  S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,                                 
                                                Comput. Phys. Commun. 209, 116 (2016) 
                                                                                      

     Program EPW v.5.5 starts on 28Nov2022 at 13:24:42 

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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    28 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =      28
     185286 MiB available memory on the printing compute node when the environment starts
 
     Waiting for input...
     Reading input from standard input

     Reading supplied temperature list.

     Reading xml data from directory:

     results/PbTaSe2.save/
     Message from routine qes_read:control_variablesType:
     fcp: wrong number of occurrences
     Message from routine qes_read:control_variablesType:
     rism: wrong number of occurrences
     Message from routine qexsd_readschema :
     input info not found or not readable in xml file

     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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1177     475    187                90067    22783    5619
 
     Using Slab Decomposition
 
     Reading collected, re-writing distributed wavefunctions

     --                                                                         

     bravais-lattice index     =            0
     lattice parameter (a_0)   =       6.5546  a.u.
     unit-cell volume          =     667.6154 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            3
     kinetic-energy cut-off    =      40.0000  Ry
     charge density cut-off    =     400.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    6.55461  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  2.7375 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.0000  0.5774  0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000  0.0000  0.3653 )  


     Atoms inside the unit cell: 

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Ta 180.9479   tau( 1) = (    0.00000    0.00000    1.36875  )
        2        Pb 207.2000   tau( 2) = (    0.50000    0.28868    0.00000  )
        3        Se  78.9600   tau( 3) = (    0.50000    0.28868    0.89085  )
        4        Se  78.9600   tau( 4) = (    0.50000    0.28868    1.84666  )
 
     13 Sym.Ops. (with q -> -q+G )


     G cutoff =  435.3059  (  90067 G-vectors)     FFT grid: ( 45, 45,120)
     G cutoff =  174.1224  (  22783 G-vectors)  smooth grid: ( 27, 27, 27)
     number of k points=   72  gaussian broad. (Ry)=  0.0200     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0277778
        k(    2) = (   0.0000000   0.0000000   0.1826484), wk =   0.0277778
        k(    3) = (   0.0000000   0.1924501   0.0000000), wk =   0.0277778
        k(    4) = (   0.0000000   0.1924501   0.1826484), wk =   0.0277778
        k(    5) = (   0.0000000   0.3849002   0.0000000), wk =   0.0277778
        k(    6) = (   0.0000000   0.3849002   0.1826484), wk =   0.0277778
        k(    7) = (   0.0000000   0.5773503   0.0000000), wk =   0.0277778
        k(    8) = (   0.0000000   0.5773503   0.1826484), wk =   0.0277778
        k(    9) = (   0.0000000   0.7698004   0.0000000), wk =   0.0277778
        k(   10) = (   0.0000000   0.7698004   0.1826484), wk =   0.0277778
        k(   11) = (   0.0000000   0.9622504   0.0000000), wk =   0.0277778
        k(   12) = (   0.0000000   0.9622504   0.1826484), wk =   0.0277778
        k(   13) = (   0.1666667   0.0962250   0.0000000), wk =   0.0277778
        k(   14) = (   0.1666667   0.0962250   0.1826484), wk =   0.0277778
        k(   15) = (   0.1666667   0.2886751   0.0000000), wk =   0.0277778
        k(   16) = (   0.1666667   0.2886751   0.1826484), wk =   0.0277778
        k(   17) = (   0.1666667   0.4811252   0.0000000), wk =   0.0277778
        k(   18) = (   0.1666667   0.4811252   0.1826484), wk =   0.0277778
        k(   19) = (   0.1666667   0.6735753   0.0000000), wk =   0.0277778
        k(   20) = (   0.1666667   0.6735753   0.1826484), wk =   0.0277778
        k(   21) = (   0.1666667   0.8660254   0.0000000), wk =   0.0277778
        k(   22) = (   0.1666667   0.8660254   0.1826484), wk =   0.0277778
        k(   23) = (   0.1666667   1.0584755   0.0000000), wk =   0.0277778
        k(   24) = (   0.1666667   1.0584755   0.1826484), wk =   0.0277778
        k(   25) = (   0.3333333   0.1924501   0.0000000), wk =   0.0277778
        k(   26) = (   0.3333333   0.1924501   0.1826484), wk =   0.0277778
        k(   27) = (   0.3333333   0.3849002   0.0000000), wk =   0.0277778
        k(   28) = (   0.3333333   0.3849002   0.1826484), wk =   0.0277778
        k(   29) = (   0.3333333   0.5773503   0.0000000), wk =   0.0277778
        k(   30) = (   0.3333333   0.5773503   0.1826484), wk =   0.0277778
        k(   31) = (   0.3333333   0.7698004   0.0000000), wk =   0.0277778
        k(   32) = (   0.3333333   0.7698004   0.1826484), wk =   0.0277778
        k(   33) = (   0.3333333   0.9622505   0.0000000), wk =   0.0277778
        k(   34) = (   0.3333333   0.9622505   0.1826484), wk =   0.0277778
        k(   35) = (   0.3333333   1.1547005   0.0000000), wk =   0.0277778
        k(   36) = (   0.3333333   1.1547005   0.1826484), wk =   0.0277778
        k(   37) = (   0.5000000   0.2886751   0.0000000), wk =   0.0277778
        k(   38) = (   0.5000000   0.2886751   0.1826484), wk =   0.0277778
        k(   39) = (   0.5000000   0.4811252   0.0000000), wk =   0.0277778
        k(   40) = (   0.5000000   0.4811252   0.1826484), wk =   0.0277778
        k(   41) = (   0.5000000   0.6735753   0.0000000), wk =   0.0277778
        k(   42) = (   0.5000000   0.6735753   0.1826484), wk =   0.0277778
        k(   43) = (   0.5000000   0.8660254   0.0000000), wk =   0.0277778
        k(   44) = (   0.5000000   0.8660254   0.1826484), wk =   0.0277778
        k(   45) = (   0.5000000   1.0584755   0.0000000), wk =   0.0277778
        k(   46) = (   0.5000000   1.0584755   0.1826484), wk =   0.0277778
        k(   47) = (   0.5000000   1.2509256   0.0000000), wk =   0.0277778
        k(   48) = (   0.5000000   1.2509256   0.1826484), wk =   0.0277778
        k(   49) = (   0.6666667   0.3849002   0.0000000), wk =   0.0277778
        k(   50) = (   0.6666667   0.3849002   0.1826484), wk =   0.0277778
        k(   51) = (   0.6666667   0.5773503   0.0000000), wk =   0.0277778
        k(   52) = (   0.6666667   0.5773503   0.1826484), wk =   0.0277778
        k(   53) = (   0.6666667   0.7698004   0.0000000), wk =   0.0277778
        k(   54) = (   0.6666667   0.7698004   0.1826484), wk =   0.0277778
        k(   55) = (   0.6666667   0.9622505   0.0000000), wk =   0.0277778
        k(   56) = (   0.6666667   0.9622505   0.1826484), wk =   0.0277778
        k(   57) = (   0.6666667   1.1547005   0.0000000), wk =   0.0277778
        k(   58) = (   0.6666667   1.1547005   0.1826484), wk =   0.0277778
        k(   59) = (   0.6666667   1.3471506   0.0000000), wk =   0.0277778
        k(   60) = (   0.6666667   1.3471506   0.1826484), wk =   0.0277778
        k(   61) = (   0.8333333   0.4811252   0.0000000), wk =   0.0277778
        k(   62) = (   0.8333333   0.4811252   0.1826484), wk =   0.0277778
        k(   63) = (   0.8333333   0.6735753   0.0000000), wk =   0.0277778
        k(   64) = (   0.8333333   0.6735753   0.1826484), wk =   0.0277778
        k(   65) = (   0.8333333   0.8660254   0.0000000), wk =   0.0277778
        k(   66) = (   0.8333333   0.8660254   0.1826484), wk =   0.0277778
        k(   67) = (   0.8333333   1.0584755   0.0000000), wk =   0.0277778
        k(   68) = (   0.8333333   1.0584755   0.1826484), wk =   0.0277778
        k(   69) = (   0.8333333   1.2509256   0.0000000), wk =   0.0277778
        k(   70) = (   0.8333333   1.2509256   0.1826484), wk =   0.0277778
        k(   71) = (   0.8333333   1.4433757   0.0000000), wk =   0.0277778
        k(   72) = (   0.8333333   1.4433757   0.1826484), wk =   0.0277778

     PseudoPot. # 1 for Ta read from file:
     ../../Ta.SG15.PBE.UPF
     MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
     Pseudo is Norm-conserving, Zval = 13.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1450 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 2 for Pb read from file:
     ../../Pb-d.SG15.PBE.UPF
     MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
     Pseudo is Norm-conserving, Zval = 14.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1678 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 3 for Se read from file:
     ../../Se.SG15.PBE.UPF
     MD5 check sum: 7f1a721d25da6d3b48fe69a3bfe535e5
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1214 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     EPW          :      0.93s CPU      1.23s WALL

     EPW          :      2.08s CPU      2.39s WALL

     -------------------------------------------------------------------
     Wannierization on  6 x  6 x  2 electronic grid
     -------------------------------------------------------------------
 
     Spin CASE ( default = unpolarized )
 
     Initializing Wannier90
 
 
     Initial Wannier projections
 
     (   0.66667   0.33333   0.32542) :  l =   1 mr =   1
     (   0.66667   0.33333   0.32542) :  l =   1 mr =   2
     (   0.66667   0.33333   0.32542) :  l =   1 mr =   3
     (   0.66667   0.33333   0.67458) :  l =   1 mr =   1
     (   0.66667   0.33333   0.67458) :  l =   1 mr =   2
     (   0.66667   0.33333   0.67458) :  l =   1 mr =   3
     (   0.66667   0.33333   0.00000) :  l =   1 mr =   1
     (   0.66667   0.33333   0.00000) :  l =   1 mr =   2
     (   0.66667   0.33333   0.00000) :  l =   1 mr =   3
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   1
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   2
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   3
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   4
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   5

      - Number of bands is ( 32)
      - Number of total bands is ( 32)
      - Number of excluded bands is (  0)
      - Number of wannier functions is ( 14)
      - All guiding functions are given 
 
  Reading data about k-point neighbours 
 
      - All neighbours are found 
 
     AMN
      k points =    72 in   28 pools
            1 of    3 on ionode
            2 of    3 on ionode
            3 of    3 on ionode
 
     AMN calculated
 
     MMN
      k points =    72 in   28 pools
            1 of    3 on ionode
            2 of    3 on ionode
            3 of    3 on ionode
     MMN calculated
 
     Running Wannier90
 
     Wannier Function centers (cartesian, alat) and spreads (ang):
 
     (   0.50021   0.24597   0.83591) :   1.86447
     (   0.49977   0.28692   0.88410) :   1.83476
     (   0.50002   0.33378   0.86678) :   1.84081
     (   0.49978   0.24593   1.90155) :   1.86440
     (   0.50024   0.28692   1.85340) :   1.83475
     (   0.49998   0.33381   1.87075) :   1.84087
     (   0.50000   0.28867   0.00000) :   3.47454
     (   0.50000   0.28966   0.00000) :   3.19187
     (   0.50000   0.28764  -0.00000) :   3.19496
     (  -0.00000   0.00011   1.36875) :   1.96134
     (   0.00000  -0.00483   1.36872) :   1.87180
     (  -0.00000   0.00475   1.36876) :   1.87420
     (  -0.00000   0.04908   1.36875) :   1.99983
     (   0.00000  -0.04904   1.36877) :   2.00387
 
     -------------------------------------------------------------------
     WANNIER      :     15.22s CPU     20.14s WALL (       1 calls)
     -------------------------------------------------------------------

     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :      0.08s CPU      0.57s WALL (       1 calls)
     Symmetries of Bravais lattice:  24
     Symmetries of crystal:          12


     ===================================================================
     irreducible q point #    1
     ===================================================================

     Symmetries of small group of q: 12
          in addition sym. q -> -q+G:
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
     Imposing acoustic sum rule on the dynamical matrix
 
        q(    1 ) = (   0.0000000   0.0000000   0.0000000 )


     ===================================================================
     irreducible q point #    2
     ===================================================================

     Symmetries of small group of q: 12
          in addition sym. q -> -q+G:
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000  -0.182648357
 
        q(    2 ) = (   0.0000000   0.0000000  -0.1826484 )


     ===================================================================
     irreducible q point #    3
     ===================================================================

     Symmetries of small group of q:  4
 
     Number of q in the star =    3
     List of q in the star:
          1   0.000000000   0.192450090   0.000000000
          2   0.166666667  -0.096225044   0.000000000
          3  -0.166666667  -0.096225045   0.000000000
     In addition there is the -q list: 
          1   0.000000000  -0.192450090   0.000000000
          2  -0.166666667   0.096225044   0.000000000
          3   0.166666667   0.096225045   0.000000000
 
        q(    3 ) = (   0.0000000   0.1924501   0.0000000 )
 
        q(    4 ) = (   0.0000000  -0.1924501   0.0000000 )
        q(    5 ) = (   0.1666667  -0.0962250   0.0000000 )
        q(    6 ) = (  -0.1666667   0.0962250   0.0000000 )
        q(    7 ) = (  -0.1666667  -0.0962250   0.0000000 )
        q(    8 ) = (   0.1666667   0.0962250   0.0000000 )


     ===================================================================
     irreducible q point #    4
     ===================================================================

     Symmetries of small group of q:  4
 
     Number of q in the star =    3
     List of q in the star:
          1   0.000000000   0.192450090  -0.182648357
          2   0.166666667  -0.096225044   0.182648357
          3  -0.166666667  -0.096225045   0.182648357
     In addition there is the -q list: 
          1   0.000000000  -0.192450090   0.182648357
          2  -0.166666667   0.096225044  -0.182648357
          3   0.166666667   0.096225045  -0.182648357
 
        q(    9 ) = (   0.0000000   0.1924501  -0.1826484 )
 
        q(   10 ) = (   0.0000000  -0.1924501   0.1826484 )
        q(   11 ) = (   0.1666667  -0.0962250   0.1826484 )
        q(   12 ) = (  -0.1666667   0.0962250  -0.1826484 )
        q(   13 ) = (  -0.1666667  -0.0962250   0.1826484 )
        q(   14 ) = (   0.1666667   0.0962250  -0.1826484 )


     ===================================================================
     irreducible q point #    5
     ===================================================================

     Symmetries of small group of q:  4
 
     Number of q in the star =    3
     List of q in the star:
          1   0.000000000   0.384900180   0.000000000
          2   0.333333333  -0.192450089   0.000000000
          3  -0.333333333  -0.192450091   0.000000000
     In addition there is the -q list: 
          1   0.000000000  -0.384900180   0.000000000
          2  -0.333333333   0.192450089   0.000000000
          3   0.333333333   0.192450091   0.000000000
 
        q(   15 ) = (   0.0000000   0.3849002   0.0000000 )
 
        q(   16 ) = (   0.0000000  -0.3849002   0.0000000 )
        q(   17 ) = (   0.3333333  -0.1924501   0.0000000 )
        q(   18 ) = (  -0.3333333   0.1924501   0.0000000 )
        q(   19 ) = (  -0.3333333  -0.1924501   0.0000000 )
        q(   20 ) = (   0.3333333   0.1924501   0.0000000 )


     ===================================================================
     irreducible q point #    6
     ===================================================================

     Symmetries of small group of q:  4
 
     Number of q in the star =    3
     List of q in the star:
          1   0.000000000   0.384900180  -0.182648357
          2   0.333333333  -0.192450089   0.182648357
          3  -0.333333333  -0.192450091   0.182648357
     In addition there is the -q list: 
          1   0.000000000  -0.384900180   0.182648357
          2  -0.333333333   0.192450089  -0.182648357
          3   0.333333333   0.192450091  -0.182648357
 
        q(   21 ) = (   0.0000000   0.3849002  -0.1826484 )
 
        q(   22 ) = (   0.0000000  -0.3849002   0.1826484 )
        q(   23 ) = (   0.3333333  -0.1924501   0.1826484 )
        q(   24 ) = (  -0.3333333   0.1924501  -0.1826484 )
        q(   25 ) = (  -0.3333333  -0.1924501   0.1826484 )
        q(   26 ) = (   0.3333333   0.1924501  -0.1826484 )


     ===================================================================
     irreducible q point #    7
     ===================================================================

     Symmetries of small group of q:  4
          in addition sym. q -> -q+G:
 
     Number of q in the star =    3
     List of q in the star:
          1   0.000000000  -0.577350270   0.000000000
          2  -0.500000000   0.288675133   0.000000000
          3   0.500000000   0.288675136   0.000000000
 
        q(   27 ) = (   0.0000000  -0.5773503   0.0000000 )
        q(   28 ) = (  -0.5000000   0.2886751   0.0000000 )
        q(   29 ) = (   0.5000000   0.2886751   0.0000000 )


     ===================================================================
     irreducible q point #    8
     ===================================================================

     Symmetries of small group of q:  4
          in addition sym. q -> -q+G:
 
     Number of q in the star =    3
     List of q in the star:
          1   0.000000000  -0.577350270  -0.182648357
          2  -0.500000000   0.288675133   0.182648357
          3   0.500000000   0.288675136   0.182648357
 
        q(   30 ) = (   0.0000000  -0.5773503  -0.1826484 )
        q(   31 ) = (  -0.5000000   0.2886751   0.1826484 )
        q(   32 ) = (   0.5000000   0.2886751   0.1826484 )


     ===================================================================
     irreducible q point #    9
     ===================================================================

     Symmetries of small group of q:  2
 
     Number of q in the star =    6
     List of q in the star:
          1   0.166666667   0.288675135   0.000000000
          2  -0.166666667   0.288675134   0.000000000
          3   0.166666667  -0.288675134   0.000000000
          4  -0.333333333  -0.000000001   0.000000000
          5  -0.166666667  -0.288675135   0.000000000
          6   0.333333333   0.000000001   0.000000000
 
        q(   33 ) = (   0.1666667   0.2886751   0.0000000 )
        q(   34 ) = (  -0.1666667   0.2886751   0.0000000 )
        q(   35 ) = (   0.1666667  -0.2886751   0.0000000 )
        q(   36 ) = (  -0.3333333  -0.0000000   0.0000000 )
        q(   37 ) = (  -0.1666667  -0.2886751   0.0000000 )
        q(   38 ) = (   0.3333333   0.0000000   0.0000000 )


     ===================================================================
     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   0.166666667   0.288675135  -0.182648357
          2  -0.166666667   0.288675134   0.182648357
          3   0.166666667  -0.288675134   0.182648357
          4  -0.333333333  -0.000000001   0.182648357
          5  -0.166666667  -0.288675135   0.182648357
          6   0.333333333   0.000000001   0.182648357
 
        q(   39 ) = (   0.1666667   0.2886751  -0.1826484 )
        q(   40 ) = (  -0.1666667   0.2886751   0.1826484 )
        q(   41 ) = (   0.1666667  -0.2886751   0.1826484 )
        q(   42 ) = (  -0.3333333  -0.0000000   0.1826484 )
        q(   43 ) = (  -0.1666667  -0.2886751   0.1826484 )
        q(   44 ) = (   0.3333333   0.0000000   0.1826484 )


     ===================================================================
     irreducible q point #   11
     ===================================================================

     Symmetries of small group of q:  2
 
     Number of q in the star =    6
     List of q in the star:
          1   0.166666667   0.481125225   0.000000000
          2  -0.166666667   0.481125224   0.000000000
          3   0.333333333  -0.384900179   0.000000000
          4  -0.500000000  -0.096225047   0.000000000
          5  -0.333333333  -0.384900181   0.000000000
          6   0.500000000  -0.096225043   0.000000000
     In addition there is the -q list: 
          1  -0.166666667  -0.481125225   0.000000000
          2   0.166666667  -0.481125224   0.000000000
          3  -0.333333333   0.384900179   0.000000000
          4   0.500000000   0.096225047   0.000000000
          5   0.333333333   0.384900181   0.000000000
          6  -0.500000000   0.096225043   0.000000000
 
        q(   45 ) = (   0.1666667   0.4811252   0.0000000 )
 
        q(   46 ) = (  -0.1666667  -0.4811252   0.0000000 )
        q(   47 ) = (  -0.1666667   0.4811252   0.0000000 )
        q(   48 ) = (   0.1666667  -0.4811252   0.0000000 )
        q(   49 ) = (   0.3333333  -0.3849002   0.0000000 )
        q(   50 ) = (  -0.3333333   0.3849002   0.0000000 )
        q(   51 ) = (  -0.5000000  -0.0962250   0.0000000 )
        q(   52 ) = (   0.5000000   0.0962250   0.0000000 )
        q(   53 ) = (  -0.3333333  -0.3849002   0.0000000 )
        q(   54 ) = (   0.3333333   0.3849002   0.0000000 )
        q(   55 ) = (   0.5000000  -0.0962250   0.0000000 )
        q(   56 ) = (  -0.5000000   0.0962250   0.0000000 )


     ===================================================================
     irreducible q point #   12
     ===================================================================

     Symmetries of small group of q:  2
 
     Number of q in the star =    6
     List of q in the star:
          1   0.166666667   0.481125225  -0.182648357
          2  -0.166666667   0.481125224   0.182648357
          3   0.333333333  -0.384900179   0.182648357
          4  -0.500000000  -0.096225047   0.182648357
          5  -0.333333333  -0.384900181   0.182648357
          6   0.500000000  -0.096225043   0.182648357
     In addition there is the -q list: 
          1  -0.166666667  -0.481125225   0.182648357
          2   0.166666667  -0.481125224  -0.182648357
          3  -0.333333333   0.384900179  -0.182648357
          4   0.500000000   0.096225047  -0.182648357
          5   0.333333333   0.384900181  -0.182648357
          6  -0.500000000   0.096225043  -0.182648357
 
        q(   57 ) = (   0.1666667   0.4811252  -0.1826484 )
 
        q(   58 ) = (  -0.1666667  -0.4811252   0.1826484 )
        q(   59 ) = (  -0.1666667   0.4811252   0.1826484 )
        q(   60 ) = (   0.1666667  -0.4811252  -0.1826484 )
        q(   61 ) = (   0.3333333  -0.3849002   0.1826484 )
        q(   62 ) = (  -0.3333333   0.3849002  -0.1826484 )
        q(   63 ) = (  -0.5000000  -0.0962250   0.1826484 )
        q(   64 ) = (   0.5000000   0.0962250  -0.1826484 )
        q(   65 ) = (  -0.3333333  -0.3849002   0.1826484 )
        q(   66 ) = (   0.3333333   0.3849002  -0.1826484 )
        q(   67 ) = (   0.5000000  -0.0962250   0.1826484 )
        q(   68 ) = (  -0.5000000   0.0962250  -0.1826484 )


     ===================================================================
     irreducible q point #   13
     ===================================================================

     Symmetries of small group of q:  6
 
     Number of q in the star =    2
     List of q in the star:
          1   0.333333333   0.577350271   0.000000000
          2  -0.333333333   0.577350269   0.000000000
 
        q(   69 ) = (   0.3333333   0.5773503   0.0000000 )
        q(   70 ) = (  -0.3333333   0.5773503   0.0000000 )


     ===================================================================
     irreducible q point #   14
     ===================================================================

     Symmetries of small group of q:  6
 
     Number of q in the star =    2
     List of q in the star:
          1   0.333333333   0.577350271  -0.182648357
          2  -0.333333333   0.577350269   0.182648357
 
        q(   71 ) = (   0.3333333   0.5773503  -0.1826484 )
        q(   72 ) = (  -0.3333333   0.5773503   0.1826484 )

     Writing epmatq on .epb files


     The .epb files have been correctly written


     Band disentanglement is used: nbndsub =   14
     Use zone-centred Wigner-Seitz cells 
     Number of WS vectors for electrons      129
     Number of WS vectors for phonons      129
     Number of WS vectors for electron-phonon      129
     Maximum number of cores for efficient parallelization     1548
     Results may improve by using use_ws == .TRUE. 

     Velocity matrix elements calculated
 
 
     Bloch2wane:          1 /         72
     Bloch2wane:          2 /         72
     Bloch2wane:          3 /         72
     Bloch2wane:          4 /         72
     Bloch2wane:          5 /         72
     Bloch2wane:          6 /         72
     Bloch2wane:          7 /         72
     Bloch2wane:          8 /         72
     Bloch2wane:          9 /         72
     Bloch2wane:         10 /         72
     Bloch2wane:         11 /         72
     Bloch2wane:         12 /         72
     Bloch2wane:         13 /         72
     Bloch2wane:         14 /         72
     Bloch2wane:         15 /         72
     Bloch2wane:         16 /         72
     Bloch2wane:         17 /         72
     Bloch2wane:         18 /         72
     Bloch2wane:         19 /         72
     Bloch2wane:         20 /         72
     Bloch2wane:         21 /         72
     Bloch2wane:         22 /         72
     Bloch2wane:         23 /         72
     Bloch2wane:         24 /         72
     Bloch2wane:         25 /         72
     Bloch2wane:         26 /         72
     Bloch2wane:         27 /         72
     Bloch2wane:         28 /         72
     Bloch2wane:         29 /         72
     Bloch2wane:         30 /         72
     Bloch2wane:         31 /         72
     Bloch2wane:         32 /         72
     Bloch2wane:         33 /         72
     Bloch2wane:         34 /         72
     Bloch2wane:         35 /         72
     Bloch2wane:         36 /         72
     Bloch2wane:         37 /         72
     Bloch2wane:         38 /         72
     Bloch2wane:         39 /         72
     Bloch2wane:         40 /         72
     Bloch2wane:         41 /         72
     Bloch2wane:         42 /         72
     Bloch2wane:         43 /         72
     Bloch2wane:         44 /         72
     Bloch2wane:         45 /         72
     Bloch2wane:         46 /         72
     Bloch2wane:         47 /         72
     Bloch2wane:         48 /         72
     Bloch2wane:         49 /         72
     Bloch2wane:         50 /         72
     Bloch2wane:         51 /         72
     Bloch2wane:         52 /         72
     Bloch2wane:         53 /         72
     Bloch2wane:         54 /         72
     Bloch2wane:         55 /         72
     Bloch2wane:         56 /         72
     Bloch2wane:         57 /         72
     Bloch2wane:         58 /         72
     Bloch2wane:         59 /         72
     Bloch2wane:         60 /         72
     Bloch2wane:         61 /         72
     Bloch2wane:         62 /         72
     Bloch2wane:         63 /         72
     Bloch2wane:         64 /         72
     Bloch2wane:         65 /         72
     Bloch2wane:         66 /         72
     Bloch2wane:         67 /         72
     Bloch2wane:         68 /         72
     Bloch2wane:         69 /         72
     Bloch2wane:         70 /         72
     Bloch2wane:         71 /         72
     Bloch2wane:         72 /         72
 
     Bloch2wanp:          1 /          5
     Bloch2wanp:          2 /          5
     Bloch2wanp:          3 /          5
     Bloch2wanp:          4 /          5
     Bloch2wanp:          5 /          5

     Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

     ===================================================================
     Memory usage:  VmHWM =       191Mb
                   VmPeak =       656Mb
     ===================================================================
     
     Using uniform q-mesh:   30  30  10
     Size of q point mesh for interpolation:       9000
     Using uniform MP k-mesh:   60  60  20
     Size of k point mesh for interpolation:      13882
     Max number of k points per pool:              496

     Fermi energy coarse grid =   9.951128 eV


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine efermig (1):
     internal error, cannot bracket Ef
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

There are 82691 lines in the wout file. I put the file in the compressed package. Please have a look

sincerely

yq_zhao

[yq_zhao]

Hi H.Lee

The wout file has a total of 82691 lines. I put the file in the compressed package, please have a look

Sincerely,

yq_zhao