Error in routine calbec (3): size mismatch

Post here questions linked with issue while running the EPW code

Moderator: stiwari

Post Reply
huisext
Posts: 4
Joined: Sun Aug 28, 2022 10:23 am
Affiliation: Kunming University

Error in routine calbec (3): size mismatch

Post by huisext »

Dear all,
I want to calculate the epw.x of MgB2 in the examples DOC,
This is my output file epw.x
#############################################################################################

Initial Wannier projections

( 0.66132 0.19341 0.50000) : l = 1 mr = 1
( 0.83986 0.50000 0.50000) : l = 1 mr = 1
( 0.33868 0.19341 0.50000) : l = 1 mr = 1
( 0.66132 0.80659 0.50000) : l = 1 mr = 1
( 0.16014 0.50000 0.50000) : l = 1 mr = 1

- Number of bands is ( 16)
- Number of total bands is ( 16)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 5)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 144 in 16 pools
1 of 9 on ionode

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine calbec (3):
size mismatch
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
###########################################################################################################

My input file as follow:
epw.in
&inputepw
prefix = 'netC',
amass(1) = 12.0107,
outdir = './'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 5,

wannierize = .true.
num_iter = 500
dis_froz_max= 8
proj(1) = 'C:pz'

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 = 15.00 ! 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 = 12
nk2 = 12
nk3 = 1

nq1 = 6
nq2 = 6
nq3 = 1

!mp_mesh_k = .true.
nkf1 = 12
nkf2 = 12
nkf3 = 1

nqf1 = 12
nqf2 = 12
nqf3 = 1
/
###################################################
scf.in
&control
calculation = 'scf'
prefix='netC',
pseudo_dir = '../../SSSP_PBE',
outdir='./'
!verbosity='high'
tstress = .true.
tprnfor = .true.
!nstep=200,
etot_conv_thr=1.0d-5,
forc_conv_thr=1.0d-5,
!disk_io='low'
/
&system
ibrav = 8, !8
celldm(1) = 4.522693983,
celldm(2) = 0.8304,
celldm(3) = 4.4221,
nat = 6,
ntyp = 1,
ecutwfc = 50.0,
ecutrho = 500.0,
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
!nbnd = 30
/
&electrons
!electron_maxstep = 100,
conv_thr = 1.0d-9,
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
!CELL_PARAMETERS (angstrom)
! 4.522693983 0.000000000 0.000000000
! 0.000000000 3.755857335 0.000000000
! 0.000000000 0.000000000 20.000000000
ATOMIC_POSITIONS (crystal)
C 0.6613212383 0.1934053248 0.5000000000
C 0.8398556012 0.5000000000 0.5000000000
C 0.3386787617 0.1934053248 0.5000000000
C 0.6613212383 0.8065946752 0.5000000000
C 0.1601443988 0.5000000000 0.5000000000
C 0.3386787617 0.8065946752 0.5000000000
End final coordinates
K_POINTS {automatic}
12 12 1 0 0 0

###################################################
nscf.in
&control
calculation = 'nscf'
prefix='netC',
pseudo_dir = '../../SSSP_PBE',
outdir='./'
!verbosity='high'
tstress = .true.
tprnfor = .true.
!nstep=200,
etot_conv_thr=1.0d-5,
forc_conv_thr=1.0d-5,
!disk_io='low'
/
&system
ibrav = 8, !8
celldm(1) = 4.522693983,
celldm(2) = 0.8304,
celldm(3) = 4.4221,
nat = 6,
ntyp = 1,
ecutwfc = 50.0,
ecutrho = 500.0,
occupations = 'smearing'
smearing = 'mp'
degauss = 0.02
!nbnd = 30
!occupations = 'tetrahedra'
/
&electrons
!electron_maxstep = 100,
conv_thr = 1.0d-9,
mixing_mode = 'plain'
mixing_beta = 0.7d0
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
!CELL_PARAMETERS (angstrom)
! 4.522693983 0.000000000 0.000000000
! 0.000000000 3.755857335 0.000000000
! 0.000000000 0.000000000 20.000000000
ATOMIC_POSITIONS (crystal)
C 0.6613212383 0.1934053248 0.5000000000
C 0.8398556012 0.5000000000 0.5000000000
C 0.3386787617 0.1934053248 0.5000000000
C 0.6613212383 0.8065946752 0.5000000000
C 0.1601443988 0.5000000000 0.5000000000
C 0.3386787617 0.8065946752 0.5000000000
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
0.00000000 0.66666667 0.00000000 6.944444e-03
0.00000000 0.75000000 0.00000000 6.944444e-03
0.00000000 0.83333333 0.00000000 6.944444e-03
0.00000000 0.91666667 0.00000000 6.944444e-03
0.08333333 0.00000000 0.00000000 6.944444e-03
0.08333333 0.08333333 0.00000000 6.944444e-03
0.08333333 0.16666667 0.00000000 6.944444e-03
0.08333333 0.25000000 0.00000000 6.944444e-03
0.08333333 0.33333333 0.00000000 6.944444e-03
0.08333333 0.41666667 0.00000000 6.944444e-03
0.08333333 0.50000000 0.00000000 6.944444e-03
0.08333333 0.58333333 0.00000000 6.944444e-03
0.08333333 0.66666667 0.00000000 6.944444e-03
0.08333333 0.75000000 0.00000000 6.944444e-03
0.08333333 0.83333333 0.00000000 6.944444e-03
0.08333333 0.91666667 0.00000000 6.944444e-03
0.16666667 0.00000000 0.00000000 6.944444e-03
0.16666667 0.08333333 0.00000000 6.944444e-03
0.16666667 0.16666667 0.00000000 6.944444e-03
0.16666667 0.25000000 0.00000000 6.944444e-03
0.16666667 0.33333333 0.00000000 6.944444e-03
0.16666667 0.41666667 0.00000000 6.944444e-03
0.16666667 0.50000000 0.00000000 6.944444e-03
0.16666667 0.58333333 0.00000000 6.944444e-03
0.16666667 0.66666667 0.00000000 6.944444e-03
0.16666667 0.75000000 0.00000000 6.944444e-03
0.16666667 0.83333333 0.00000000 6.944444e-03
0.16666667 0.91666667 0.00000000 6.944444e-03
0.25000000 0.00000000 0.00000000 6.944444e-03
0.25000000 0.08333333 0.00000000 6.944444e-03
0.25000000 0.16666667 0.00000000 6.944444e-03
0.25000000 0.25000000 0.00000000 6.944444e-03
0.25000000 0.33333333 0.00000000 6.944444e-03
0.25000000 0.41666667 0.00000000 6.944444e-03
0.25000000 0.50000000 0.00000000 6.944444e-03
0.25000000 0.58333333 0.00000000 6.944444e-03
0.25000000 0.66666667 0.00000000 6.944444e-03
0.25000000 0.75000000 0.00000000 6.944444e-03
0.25000000 0.83333333 0.00000000 6.944444e-03
0.25000000 0.91666667 0.00000000 6.944444e-03
0.33333333 0.00000000 0.00000000 6.944444e-03
0.33333333 0.08333333 0.00000000 6.944444e-03
0.33333333 0.16666667 0.00000000 6.944444e-03
0.33333333 0.25000000 0.00000000 6.944444e-03
0.33333333 0.33333333 0.00000000 6.944444e-03
0.33333333 0.41666667 0.00000000 6.944444e-03
0.33333333 0.50000000 0.00000000 6.944444e-03
0.33333333 0.58333333 0.00000000 6.944444e-03
0.33333333 0.66666667 0.00000000 6.944444e-03
0.33333333 0.75000000 0.00000000 6.944444e-03
0.33333333 0.83333333 0.00000000 6.944444e-03
0.33333333 0.91666667 0.00000000 6.944444e-03
0.41666667 0.00000000 0.00000000 6.944444e-03
0.41666667 0.08333333 0.00000000 6.944444e-03
0.41666667 0.16666667 0.00000000 6.944444e-03
0.41666667 0.25000000 0.00000000 6.944444e-03
0.41666667 0.33333333 0.00000000 6.944444e-03
0.41666667 0.41666667 0.00000000 6.944444e-03
0.41666667 0.50000000 0.00000000 6.944444e-03
0.41666667 0.58333333 0.00000000 6.944444e-03
0.41666667 0.66666667 0.00000000 6.944444e-03
0.41666667 0.75000000 0.00000000 6.944444e-03
0.41666667 0.83333333 0.00000000 6.944444e-03
0.41666667 0.91666667 0.00000000 6.944444e-03
0.50000000 0.00000000 0.00000000 6.944444e-03
0.50000000 0.08333333 0.00000000 6.944444e-03
0.50000000 0.16666667 0.00000000 6.944444e-03
0.50000000 0.25000000 0.00000000 6.944444e-03
0.50000000 0.33333333 0.00000000 6.944444e-03
0.50000000 0.41666667 0.00000000 6.944444e-03
0.50000000 0.50000000 0.00000000 6.944444e-03
0.50000000 0.58333333 0.00000000 6.944444e-03
0.50000000 0.66666667 0.00000000 6.944444e-03
0.50000000 0.75000000 0.00000000 6.944444e-03
0.50000000 0.83333333 0.00000000 6.944444e-03
0.50000000 0.91666667 0.00000000 6.944444e-03
0.58333333 0.00000000 0.00000000 6.944444e-03
0.58333333 0.08333333 0.00000000 6.944444e-03
0.58333333 0.16666667 0.00000000 6.944444e-03
0.58333333 0.25000000 0.00000000 6.944444e-03
0.58333333 0.33333333 0.00000000 6.944444e-03
0.58333333 0.41666667 0.00000000 6.944444e-03
0.58333333 0.50000000 0.00000000 6.944444e-03
0.58333333 0.58333333 0.00000000 6.944444e-03
0.58333333 0.66666667 0.00000000 6.944444e-03
0.58333333 0.75000000 0.00000000 6.944444e-03
0.58333333 0.83333333 0.00000000 6.944444e-03
0.58333333 0.91666667 0.00000000 6.944444e-03
0.66666667 0.00000000 0.00000000 6.944444e-03
0.66666667 0.08333333 0.00000000 6.944444e-03
0.66666667 0.16666667 0.00000000 6.944444e-03
0.66666667 0.25000000 0.00000000 6.944444e-03
0.66666667 0.33333333 0.00000000 6.944444e-03
0.66666667 0.41666667 0.00000000 6.944444e-03
0.66666667 0.50000000 0.00000000 6.944444e-03
0.66666667 0.58333333 0.00000000 6.944444e-03
0.66666667 0.66666667 0.00000000 6.944444e-03
0.66666667 0.75000000 0.00000000 6.944444e-03
0.66666667 0.83333333 0.00000000 6.944444e-03
0.66666667 0.91666667 0.00000000 6.944444e-03
0.75000000 0.00000000 0.00000000 6.944444e-03
0.75000000 0.08333333 0.00000000 6.944444e-03
0.75000000 0.16666667 0.00000000 6.944444e-03
0.75000000 0.25000000 0.00000000 6.944444e-03
0.75000000 0.33333333 0.00000000 6.944444e-03
0.75000000 0.41666667 0.00000000 6.944444e-03
0.75000000 0.50000000 0.00000000 6.944444e-03
0.75000000 0.58333333 0.00000000 6.944444e-03
0.75000000 0.66666667 0.00000000 6.944444e-03
0.75000000 0.75000000 0.00000000 6.944444e-03
0.75000000 0.83333333 0.00000000 6.944444e-03
0.75000000 0.91666667 0.00000000 6.944444e-03
0.83333333 0.00000000 0.00000000 6.944444e-03
0.83333333 0.08333333 0.00000000 6.944444e-03
0.83333333 0.16666667 0.00000000 6.944444e-03
0.83333333 0.25000000 0.00000000 6.944444e-03
0.83333333 0.33333333 0.00000000 6.944444e-03
0.83333333 0.41666667 0.00000000 6.944444e-03
0.83333333 0.50000000 0.00000000 6.944444e-03
0.83333333 0.58333333 0.00000000 6.944444e-03
0.83333333 0.66666667 0.00000000 6.944444e-03
0.83333333 0.75000000 0.00000000 6.944444e-03
0.83333333 0.83333333 0.00000000 6.944444e-03
0.83333333 0.91666667 0.00000000 6.944444e-03
0.91666667 0.00000000 0.00000000 6.944444e-03
0.91666667 0.08333333 0.00000000 6.944444e-03
0.91666667 0.16666667 0.00000000 6.944444e-03
0.91666667 0.25000000 0.00000000 6.944444e-03
0.91666667 0.33333333 0.00000000 6.944444e-03
0.91666667 0.41666667 0.00000000 6.944444e-03
0.91666667 0.50000000 0.00000000 6.944444e-03
0.91666667 0.58333333 0.00000000 6.944444e-03
0.91666667 0.66666667 0.00000000 6.944444e-03
0.91666667 0.75000000 0.00000000 6.944444e-03
0.91666667 0.83333333 0.00000000 6.944444e-03
0.91666667 0.91666667 0.00000000 6.944444e-03

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Error in routine calbec (3): size mismatch

Post by hlee »

Dear huisext:

The number of atoms (nat=6), the number of Wannier functions (nbndsub=5), and the projection (proj(1) = 'C:pz' in your case) should be consistent to each other.

Sincerely,

H. Lee

huisext
Posts: 4
Joined: Sun Aug 28, 2022 10:23 am
Affiliation: Kunming University

Re: Error in routine calbec (3): size mismatch

Post by huisext »

yeah!
I have find the right number of nbndsub, thanks!

1504463450
Posts: 17
Joined: Thu Sep 29, 2022 12:51 pm
Affiliation: Physics-superconduct

Re: Error in routine calbec (3): size mismatch

Post by 1504463450 »

Excuse me, do you know what happened now? I don't quite know what the reply means.

Post Reply